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: Docs/Book/data/solubility.train.sdf
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- Committer: Package Import Robot
- Author(s): Michael Banck
- Date: 2012-05-18 15:09:10 UTC
- mfrom: (2.1.2 sid)
- Revision ID: package-import@ubuntu.com-20120518150910-0wavbii0kr13pifa
Tags: 201203-1
New upstream release.
- files added:
- Code/Demos/RDKit/GettingStarted/CMakeLists.txt
- Code/doxygen
- Data/struchk
- Docs/Analysis/ForceField
- Docs/Book
- Docs/Book/_static
- Docs/Book/_templates
- Docs/Book/data
- Docs/Book/exts
- Docs/Book/images
- External/AvalonTools
- External/AvalonTools/Wrap
- rdkit/Avalon
- files removed:
- Code/PgSQL/rdkit/expected/bfpgist.out
- Code/PgSQL/rdkit/results
- rdkit/Reports
- rdkit/WebUtils
- rdkit/mixins
- files modified:
- CMakeLists.txt
added
removed
Docs/Book/data/solubility.train.sdf
1
n-pentane
2
RDKit 2D
3
4
5 4 0 0 0 0 0 0 0 0999 V2000
5
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10
1 2 1 0
11
2 3 1 0
12
3 4 1 0
13
4 5 1 0
14
M END
15
> <ID> (1)
16
1
17
18
> <NAME> (1)
19
n-pentane
20
21
> <SOL> (1)
22
-3.18
23
24
> <SOL_classification> (1)
25
(A) low
26
27
> <smiles> (1)
28
CCCCC
29
30
$$$$
31
cyclopentane
32
RDKit 2D
33
34
5 5 0 0 0 0 0 0 0 0999 V2000
35
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40
1 2 1 0
41
2 3 1 0
42
3 4 1 0
43
4 5 1 0
44
5 1 1 0
45
M END
46
> <ID> (2)
47
2
48
49
> <NAME> (2)
50
cyclopentane
51
52
> <SOL> (2)
53
-2.64
54
55
> <SOL_classification> (2)
56
(B) medium
57
58
> <smiles> (2)
59
C1CCCC1
60
61
$$$$
62
n-hexane
63
RDKit 2D
64
65
6 5 0 0 0 0 0 0 0 0999 V2000
66
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72
1 2 1 0
73
2 3 1 0
74
3 4 1 0
75
4 5 1 0
76
5 6 1 0
77
M END
78
> <ID> (3)
79
3
80
81
> <NAME> (3)
82
n-hexane
83
84
> <SOL> (3)
85
-3.84
86
87
> <SOL_classification> (3)
88
(A) low
89
90
> <smiles> (3)
91
CCCCCC
92
93
$$$$
94
2-methylpentane
95
RDKit 2D
96
97
6 5 0 0 0 0 0 0 0 0999 V2000
98
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
99
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
100
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
101
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
102
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
103
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
104
1 2 1 0
105
2 3 1 0
106
3 4 1 0
107
4 5 1 0
108
4 6 1 0
109
M END
110
> <ID> (4)
111
4
112
113
> <NAME> (4)
114
2-methylpentane
115
116
> <SOL> (4)
117
-3.74
118
119
> <SOL_classification> (4)
120
(A) low
121
122
> <smiles> (4)
123
CCCC(C)C
124
125
$$$$
126
2,2-dimethylbutane
127
RDKit 2D
128
129
6 5 0 0 0 0 0 0 0 0999 V2000
130
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
131
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
132
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
133
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
134
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
135
3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
136
1 2 1 0
137
2 3 1 0
138
3 4 1 0
139
3 5 1 0
140
3 6 1 0
141
M END
142
> <ID> (5)
143
6
144
145
> <NAME> (5)
146
2,2-dimethylbutane
147
148
> <SOL> (5)
149
-3.55
150
151
> <SOL_classification> (5)
152
(A) low
153
154
> <smiles> (5)
155
CCC(C)(C)C
156
157
$$$$
158
cyclohexane
159
RDKit 2D
160
161
6 6 0 0 0 0 0 0 0 0999 V2000
162
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
163
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
164
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
165
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
166
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
167
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
168
1 2 1 0
169
2 3 1 0
170
3 4 1 0
171
4 5 1 0
172
5 6 1 0
173
6 1 1 0
174
M END
175
> <ID> (6)
176
7
177
178
> <NAME> (6)
179
cyclohexane
180
181
> <SOL> (6)
182
-3.1
183
184
> <SOL_classification> (6)
185
(A) low
186
187
> <smiles> (6)
188
C1CCCCC1
189
190
$$$$
191
methylcyclopentane
192
RDKit 2D
193
194
6 6 0 0 0 0 0 0 0 0999 V2000
195
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
196
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
197
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
198
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
199
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
200
-1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
201
1 2 1 0
202
2 3 1 0
203
3 4 1 0
204
4 5 1 0
205
5 1 1 0
206
5 6 1 0
207
M END
208
> <ID> (7)
209
8
210
211
> <NAME> (7)
212
methylcyclopentane
213
214
> <SOL> (7)
215
-3.3
216
217
> <SOL_classification> (7)
218
(A) low
219
220
> <smiles> (7)
221
C1CCCC1C
222
223
$$$$
224
n-heptane
225
RDKit 2D
226
227
7 6 0 0 0 0 0 0 0 0999 V2000
228
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
229
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
230
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
231
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
232
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
233
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
234
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
235
1 2 1 0
236
2 3 1 0
237
3 4 1 0
238
4 5 1 0
239
5 6 1 0
240
6 7 1 0
241
M END
242
> <ID> (8)
243
9
244
245
> <NAME> (8)
246
n-heptane
247
248
> <SOL> (8)
249
-4.53
250
251
> <SOL_classification> (8)
252
(A) low
253
254
> <smiles> (8)
255
CCCCCCC
256
257
$$$$
258
methylcyclohexane
259
RDKit 2D
260
261
7 7 0 0 0 0 0 0 0 0999 V2000
262
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
263
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
265
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
266
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
267
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
268
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
269
1 2 1 0
270
2 3 1 0
271
3 4 1 0
272
4 5 1 0
273
5 6 1 0
274
6 1 1 0
275
6 7 1 0
276
M END
277
> <ID> (9)
278
11
279
280
> <NAME> (9)
281
methylcyclohexane
282
283
> <SOL> (9)
284
-3.85
285
286
> <SOL_classification> (9)
287
(A) low
288
289
> <smiles> (9)
290
C1CCCCC1C
291
292
$$$$
293
n-octane
294
RDKit 2D
295
296
8 7 0 0 0 0 0 0 0 0999 V2000
297
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
298
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
299
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
300
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
301
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
302
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
303
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
304
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
305
1 2 1 0
306
2 3 1 0
307
3 4 1 0
308
4 5 1 0
309
5 6 1 0
310
6 7 1 0
311
7 8 1 0
312
M END
313
> <ID> (10)
314
12
315
316
> <NAME> (10)
317
n-octane
318
319
> <SOL> (10)
320
-5.24
321
322
> <SOL_classification> (10)
323
(A) low
324
325
> <smiles> (10)
326
CCCCCCCC
327
328
$$$$
329
cycloheptane
330
RDKit 2D
331
332
7 7 0 0 0 0 0 0 0 0999 V2000
333
1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
334
1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
335
0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
336
-1.3515 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
337
-1.6852 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
338
-0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
339
0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
340
1 2 1 0
341
2 3 1 0
342
3 4 1 0
343
4 5 1 0
344
5 6 1 0
345
6 7 1 0
346
7 1 1 0
347
M END
348
> <ID> (11)
349
13
350
351
> <NAME> (11)
352
cycloheptane
353
354
> <SOL> (11)
355
-3.52
356
357
> <SOL_classification> (11)
358
(A) low
359
360
> <smiles> (11)
361
C1CCCCCC1
362
363
$$$$
364
cyclooctane
365
RDKit 2D
366
367
8 8 0 0 0 0 0 0 0 0999 V2000
368
1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
369
1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
370
0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
371
-1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
372
-1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
373
-1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
374
0.0000 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
375
1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
376
1 2 1 0
377
2 3 1 0
378
3 4 1 0
379
4 5 1 0
380
5 6 1 0
381
6 7 1 0
382
7 8 1 0
383
8 1 1 0
384
M END
385
> <ID> (12)
386
14
387
388
> <NAME> (12)
389
cyclooctane
390
391
> <SOL> (12)
392
-4.15
393
394
> <SOL_classification> (12)
395
(A) low
396
397
> <smiles> (12)
398
C1CCCCCCC1
399
400
$$$$
401
trans-2-pentene
402
RDKit 2D
403
404
5 4 0 0 0 0 0 0 0 0999 V2000
405
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
406
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
407
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
408
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
409
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
410
1 2 1 0
411
2 3 1 0
412
3 4 2 3
413
4 5 1 0
414
M END
415
> <ID> (13)
416
16
417
418
> <NAME> (13)
419
trans-2-pentene
420
421
> <SOL> (13)
422
-2.54
423
424
> <SOL_classification> (13)
425
(B) medium
426
427
> <smiles> (13)
428
CCC=CC
429
430
$$$$
431
cyclopentene
432
RDKit 2D
433
434
5 5 0 0 0 0 0 0 0 0999 V2000
435
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
436
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
437
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
438
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
439
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
440
1 2 1 0
441
2 3 1 0
442
3 4 2 3
443
4 5 1 0
444
5 1 1 0
445
M END
446
> <ID> (14)
447
17
448
449
> <NAME> (14)
450
cyclopentene
451
452
> <SOL> (14)
453
-2.1
454
455
> <SOL_classification> (14)
456
(B) medium
457
458
> <smiles> (14)
459
C1CC=CC1
460
461
$$$$
462
1-hexene
463
RDKit 2D
464
465
6 5 0 0 0 0 0 0 0 0999 V2000
466
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
467
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
468
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
469
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
470
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
471
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
472
1 2 1 0
473
2 3 1 0
474
3 4 1 0
475
4 5 1 0
476
5 6 2 0
477
M END
478
> <ID> (15)
479
18
480
481
> <NAME> (15)
482
1-hexene
483
484
> <SOL> (15)
485
-3.23
486
487
> <SOL_classification> (15)
488
(A) low
489
490
> <smiles> (15)
491
CCCCC=C
492
493
$$$$
494
4-methyl-1-pentene
495
RDKit 2D
496
497
6 5 0 0 0 0 0 0 0 0999 V2000
498
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
499
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
500
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
501
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
502
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
503
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
504
1 2 1 0
505
2 3 1 0
506
2 4 1 0
507
4 5 1 0
508
5 6 2 0
509
M END
510
> <ID> (16)
511
19
512
513
> <NAME> (16)
514
4-methyl-1-pentene
515
516
> <SOL> (16)
517
-3.24
518
519
> <SOL_classification> (16)
520
(A) low
521
522
> <smiles> (16)
523
CC(C)CC=C
524
525
$$$$
526
trans-2-heptene
527
RDKit 2D
528
529
7 6 0 0 0 0 0 0 0 0999 V2000
530
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
532
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
533
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
534
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
535
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
536
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
537
1 2 1 0
538
2 3 1 0
539
3 4 1 0
540
4 5 1 0
541
5 6 2 3
542
6 7 1 0
543
M END
544
> <ID> (17)
545
21
546
547
> <NAME> (17)
548
trans-2-heptene
549
550
> <SOL> (17)
551
-3.82
552
553
> <SOL_classification> (17)
554
(A) low
555
556
> <smiles> (17)
557
CCCCC=CC
558
559
$$$$
560
1-methylcyclohexene
561
RDKit 2D
562
563
7 7 0 0 0 0 0 0 0 0999 V2000
564
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
565
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
566
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
567
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
568
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
569
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
570
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
571
1 2 1 0
572
2 3 1 0
573
3 4 2 3
574
4 5 1 0
575
4 6 1 0
576
6 7 1 0
577
7 1 1 0
578
M END
579
> <ID> (18)
580
22
581
582
> <NAME> (18)
583
1-methylcyclohexene
584
585
> <SOL> (18)
586
-3.27
587
588
> <SOL_classification> (18)
589
(A) low
590
591
> <smiles> (18)
592
C1CC=C(C)CC1
593
594
$$$$
595
1-octene
596
RDKit 2D
597
598
8 7 0 0 0 0 0 0 0 0999 V2000
599
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
600
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
601
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
602
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
603
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
604
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
605
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
606
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
607
1 2 1 0
608
2 3 1 0
609
3 4 1 0
610
4 5 1 0
611
5 6 1 0
612
6 7 1 0
613
7 8 2 0
614
M END
615
> <ID> (19)
616
23
617
618
> <NAME> (19)
619
1-octene
620
621
> <SOL> (19)
622
-4.44
623
624
> <SOL_classification> (19)
625
(A) low
626
627
> <smiles> (19)
628
CCCCCCC=C
629
630
$$$$
631
1-nonene
632
RDKit 2D
633
634
9 8 0 0 0 0 0 0 0 0999 V2000
635
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
636
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
637
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
638
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
639
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
640
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
641
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
642
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
643
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
644
1 2 1 0
645
2 3 1 0
646
3 4 1 0
647
4 5 1 0
648
5 6 1 0
649
6 7 1 0
650
7 8 1 0
651
8 9 2 0
652
M END
653
> <ID> (20)
654
24
655
656
> <NAME> (20)
657
1-nonene
658
659
> <SOL> (20)
660
-5.05
661
662
> <SOL_classification> (20)
663
(A) low
664
665
> <smiles> (20)
666
CCCCCCCC=C
667
668
$$$$
669
1,5-hexadiene
670
RDKit 2D
671
672
6 5 0 0 0 0 0 0 0 0999 V2000
673
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
674
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
675
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
676
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
677
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
678
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
679
1 2 2 0
680
2 3 1 0
681
3 4 1 0
682
4 5 1 0
683
5 6 2 0
684
M END
685
> <ID> (21)
686
26
687
688
> <NAME> (21)
689
1,5-hexadiene
690
691
> <SOL> (21)
692
-2.68
693
694
> <SOL_classification> (21)
695
(B) medium
696
697
> <smiles> (21)
698
C=CCCC=C
699
700
$$$$
701
2-methyl-1,3-butadiene
702
RDKit 2D
703
704
5 4 0 0 0 0 0 0 0 0999 V2000
705
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
706
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
707
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
708
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
709
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
710
1 2 2 0
711
2 3 1 0
712
2 4 1 0
713
4 5 2 0
714
M END
715
> <ID> (22)
716
27
717
718
> <NAME> (22)
719
2-methyl-1,3-butadiene
720
721
> <SOL> (22)
722
-2.03
723
724
> <SOL_classification> (22)
725
(B) medium
726
727
> <smiles> (22)
728
C=C(C)C=C
729
730
$$$$
731
1,3-butadiene
732
RDKit 2D
733
734
4 3 0 0 0 0 0 0 0 0999 V2000
735
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
738
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
739
1 2 2 0
740
2 3 1 0
741
3 4 2 0
742
M END
743
> <ID> (23)
744
28
745
746
> <NAME> (23)
747
1,3-butadiene
748
749
> <SOL> (23)
750
-1.87
751
752
> <SOL_classification> (23)
753
(B) medium
754
755
> <smiles> (23)
756
C=CC=C
757
758
$$$$
759
1,4-cyclohexadiene
760
RDKit 2D
761
762
6 6 0 0 0 0 0 0 0 0999 V2000
763
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
764
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
765
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
766
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
767
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
768
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
769
1 2 1 0
770
2 3 2 3
771
3 4 1 0
772
4 5 1 0
773
5 6 2 3
774
6 1 1 0
775
M END
776
> <ID> (24)
777
29
778
779
> <NAME> (24)
780
1,4-cyclohexadiene
781
782
> <SOL> (24)
783
-1.97
784
785
> <SOL_classification> (24)
786
(B) medium
787
788
> <smiles> (24)
789
C1C=CCC=C1
790
791
$$$$
792
D-limonene
793
RDKit 2D
794
795
10 10 0 0 0 0 0 0 0 0999 V2000
796
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
797
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
798
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
799
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
800
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
801
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
802
-2.6024 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
803
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
804
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
805
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
806
1 2 2 3
807
2 3 1 0
808
3 4 1 0
809
4 5 1 0
810
5 6 2 0
811
5 7 1 0
812
4 8 1 0
813
1 9 1 0
814
9 8 1 0
815
1 10 1 0
816
M END
817
> <ID> (25)
818
31
819
820
> <NAME> (25)
821
D-limonene
822
823
> <SOL> (25)
824
-4
825
826
> <SOL_classification> (25)
827
(A) low
828
829
> <smiles> (25)
830
C(=CCC(C(=C)C)C1)(C1)C
831
832
$$$$
833
1-pentyne
834
RDKit 2D
835
836
5 4 0 0 0 0 0 0 0 0999 V2000
837
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
838
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
839
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
840
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
841
4.9394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
842
1 2 1 0
843
2 3 1 0
844
3 4 1 0
845
4 5 3 0
846
M END
847
> <ID> (26)
848
32
849
850
> <NAME> (26)
851
1-pentyne
852
853
> <SOL> (26)
854
-1.64
855
856
> <SOL_classification> (26)
857
(B) medium
858
859
> <smiles> (26)
860
CCCC#C
861
862
$$$$
863
1-hexyne
864
RDKit 2D
865
866
6 5 0 0 0 0 0 0 0 0999 V2000
867
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
868
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
869
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
870
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
871
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
872
6.2394 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
873
1 2 1 0
874
2 3 1 0
875
3 4 1 0
876
4 5 1 0
877
5 6 3 0
878
M END
879
> <ID> (27)
880
33
881
882
> <NAME> (27)
883
1-hexyne
884
885
> <SOL> (27)
886
-2.36
887
888
> <SOL_classification> (27)
889
(B) medium
890
891
> <smiles> (27)
892
CCCCC#C
893
894
$$$$
895
1-heptyne
896
RDKit 2D
897
898
7 6 0 0 0 0 0 0 0 0999 V2000
899
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
900
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
901
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
902
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
903
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
904
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905
7.5394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
906
1 2 1 0
907
2 3 1 0
908
3 4 1 0
909
4 5 1 0
910
5 6 1 0
911
6 7 3 0
912
M END
913
> <ID> (28)
914
34
915
916
> <NAME> (28)
917
1-heptyne
918
919
> <SOL> (28)
920
-3.01
921
922
> <SOL_classification> (28)
923
(A) low
924
925
> <smiles> (28)
926
CCCCCC#C
927
928
$$$$
929
1-nonyne
930
RDKit 2D
931
932
9 8 0 0 0 0 0 0 0 0999 V2000
933
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
934
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
935
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
936
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
937
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
938
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
939
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
940
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
941
10.1394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
942
1 2 1 0
943
2 3 1 0
944
3 4 1 0
945
4 5 1 0
946
5 6 1 0
947
6 7 1 0
948
7 8 1 0
949
8 9 3 0
950
M END
951
> <ID> (29)
952
36
953
954
> <NAME> (29)
955
1-nonyne
956
957
> <SOL> (29)
958
-4.24
959
960
> <SOL_classification> (29)
961
(A) low
962
963
> <smiles> (29)
964
CCCCCCCC#C
965
966
$$$$
967
benzene
968
RDKit 2D
969
970
6 6 0 0 0 0 0 0 0 0999 V2000
971
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
972
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
973
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
974
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
975
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
976
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
977
1 2 2 0
978
2 3 1 0
979
3 4 2 0
980
4 5 1 0
981
5 6 2 0
982
6 1 1 0
983
M END
984
> <ID> (30)
985
37
986
987
> <NAME> (30)
988
benzene
989
990
> <SOL> (30)
991
-1.64
992
993
> <SOL_classification> (30)
994
(B) medium
995
996
> <smiles> (30)
997
c1ccccc1
998
999
$$$$
1000
toluene
1001
RDKit 2D
1002
1003
7 7 0 0 0 0 0 0 0 0999 V2000
1004
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1005
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1006
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1007
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1008
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1009
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1010
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011
1 2 2 0
1012
2 3 1 0
1013
3 4 2 0
1014
4 5 1 0
1015
5 6 2 0
1016
6 1 1 0
1017
6 7 1 0
1018
M END
1019
> <ID> (31)
1020
38
1021
1022
> <NAME> (31)
1023
toluene
1024
1025
> <SOL> (31)
1026
-2.21
1027
1028
> <SOL_classification> (31)
1029
(B) medium
1030
1031
> <smiles> (31)
1032
c1ccccc1C
1033
1034
$$$$
1035
o-xylene
1036
RDKit 2D
1037
1038
8 8 0 0 0 0 0 0 0 0999 V2000
1039
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1040
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1041
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1042
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1043
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1044
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1045
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1046
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1047
1 2 2 0
1048
2 3 1 0
1049
3 4 2 0
1050
4 5 1 0
1051
5 6 1 0
1052
5 7 2 0
1053
7 1 1 0
1054
7 8 1 0
1055
M END
1056
> <ID> (32)
1057
39
1058
1059
> <NAME> (32)
1060
o-xylene
1061
1062
> <SOL> (32)
1063
-2.8
1064
1065
> <SOL_classification> (32)
1066
(B) medium
1067
1068
> <smiles> (32)
1069
c1cccc(C)c1C
1070
1071
$$$$
1072
p-xylene
1073
RDKit 2D
1074
1075
8 8 0 0 0 0 0 0 0 0999 V2000
1076
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1077
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1078
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1079
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1080
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1081
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1082
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1083
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1084
1 2 2 0
1085
2 3 1 0
1086
3 4 1 0
1087
3 5 2 0
1088
5 6 1 0
1089
6 7 2 0
1090
7 1 1 0
1091
7 8 1 0
1092
M END
1093
> <ID> (33)
1094
41
1095
1096
> <NAME> (33)
1097
p-xylene
1098
1099
> <SOL> (33)
1100
-2.77
1101
1102
> <SOL_classification> (33)
1103
(B) medium
1104
1105
> <smiles> (33)
1106
c1cc(C)ccc1C
1107
1108
$$$$
1109
m-xylene
1110
RDKit 2D
1111
1112
8 8 0 0 0 0 0 0 0 0999 V2000
1113
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1114
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1115
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1116
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1117
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1118
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1119
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1120
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1121
1 2 2 0
1122
2 3 1 0
1123
3 4 2 0
1124
4 5 1 0
1125
4 6 1 0
1126
6 7 2 0
1127
7 1 1 0
1128
7 8 1 0
1129
M END
1130
> <ID> (34)
1131
42
1132
1133
> <NAME> (34)
1134
m-xylene
1135
1136
> <SOL> (34)
1137
-2.82
1138
1139
> <SOL_classification> (34)
1140
(B) medium
1141
1142
> <smiles> (34)
1143
c1ccc(C)cc1C
1144
1145
$$$$
1146
n-propylbenzene
1147
RDKit 2D
1148
1149
9 9 0 0 0 0 0 0 0 0999 V2000
1150
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1151
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1152
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1153
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1154
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1155
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1156
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1157
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1158
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1159
1 2 2 0
1160
2 3 1 0
1161
3 4 2 0
1162
4 5 1 0
1163
5 6 2 0
1164
6 1 1 0
1165
6 7 1 0
1166
7 8 1 0
1167
8 9 1 0
1168
M END
1169
> <ID> (35)
1170
43
1171
1172
> <NAME> (35)
1173
n-propylbenzene
1174
1175
> <SOL> (35)
1176
-3.37
1177
1178
> <SOL_classification> (35)
1179
(A) low
1180
1181
> <smiles> (35)
1182
c1ccccc1CCC
1183
1184
$$$$
1185
1,2,4-trimethylbenzene
1186
RDKit 2D
1187
1188
9 9 0 0 0 0 0 0 0 0999 V2000
1189
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1190
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1191
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1192
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1193
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1194
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1195
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1196
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1197
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1198
1 2 2 0
1199
2 3 1 0
1200
3 4 1 0
1201
3 5 2 0
1202
5 6 1 0
1203
6 7 1 0
1204
6 8 2 0
1205
8 1 1 0
1206
8 9 1 0
1207
M END
1208
> <ID> (36)
1209
44
1210
1211
> <NAME> (36)
1212
1,2,4-trimethylbenzene
1213
1214
> <SOL> (36)
1215
-3.31
1216
1217
> <SOL_classification> (36)
1218
(A) low
1219
1220
> <smiles> (36)
1221
c1cc(C)cc(C)c1C
1222
1223
$$$$
1224
1,2,3-trimethylbenzene
1225
RDKit 2D
1226
1227
9 9 0 0 0 0 0 0 0 0999 V2000
1228
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1229
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1230
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1231
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1232
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1233
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1234
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1235
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1236
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1237
1 2 2 0
1238
2 3 1 0
1239
3 4 2 0
1240
4 5 1 0
1241
4 6 1 0
1242
6 7 1 0
1243
6 8 2 0
1244
8 1 1 0
1245
8 9 1 0
1246
M END
1247
> <ID> (37)
1248
46
1249
1250
> <NAME> (37)
1251
1,2,3-trimethylbenzene
1252
1253
> <SOL> (37)
1254
-3.2
1255
1256
> <SOL_classification> (37)
1257
(A) low
1258
1259
> <smiles> (37)
1260
c1ccc(C)c(C)c1C
1261
1262
$$$$
1263
1-ethyl-2-methylbenzene
1264
RDKit 2D
1265
1266
9 9 0 0 0 0 0 0 0 0999 V2000
1267
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1268
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1269
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1270
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1271
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1272
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1273
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1274
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1275
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1276
1 2 2 0
1277
2 3 1 0
1278
3 4 2 0
1279
4 5 1 0
1280
5 6 1 0
1281
5 7 2 0
1282
7 1 1 0
1283
7 8 1 0
1284
8 9 1 0
1285
M END
1286
> <ID> (38)
1287
47
1288
1289
> <NAME> (38)
1290
1-ethyl-2-methylbenzene
1291
1292
> <SOL> (38)
1293
-3.21
1294
1295
> <SOL_classification> (38)
1296
(A) low
1297
1298
> <smiles> (38)
1299
c1cccc(C)c1CC
1300
1301
$$$$
1302
1-ethyl-4-methylbenzene
1303
RDKit 2D
1304
1305
9 9 0 0 0 0 0 0 0 0999 V2000
1306
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1307
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1308
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1309
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1310
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1311
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1312
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1313
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1314
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1315
1 2 2 0
1316
2 3 1 0
1317
3 4 1 0
1318
3 5 2 0
1319
5 6 1 0
1320
6 7 2 0
1321
7 1 1 0
1322
7 8 1 0
1323
8 9 1 0
1324
M END
1325
> <ID> (39)
1326
48
1327
1328
> <NAME> (39)
1329
1-ethyl-4-methylbenzene
1330
1331
> <SOL> (39)
1332
-3.11
1333
1334
> <SOL_classification> (39)
1335
(A) low
1336
1337
> <smiles> (39)
1338
c1cc(C)ccc1CC
1339
1340
$$$$
1341
isopropylbenzene
1342
RDKit 2D
1343
1344
9 9 0 0 0 0 0 0 0 0999 V2000
1345
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1346
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1347
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1348
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1349
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1350
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1351
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1352
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1353
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1354
1 2 2 0
1355
2 3 1 0
1356
3 4 2 0
1357
4 5 1 0
1358
5 6 2 0
1359
6 1 1 0
1360
6 7 1 0
1361
7 8 1 0
1362
7 9 1 0
1363
M END
1364
> <ID> (40)
1365
49
1366
1367
> <NAME> (40)
1368
isopropylbenzene
1369
1370
> <SOL> (40)
1371
-3.27
1372
1373
> <SOL_classification> (40)
1374
(A) low
1375
1376
> <smiles> (40)
1377
c1ccccc1C(C)C
1378
1379
$$$$
1380
n-butylbenzene
1381
RDKit 2D
1382
1383
10 10 0 0 0 0 0 0 0 0999 V2000
1384
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1385
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1386
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1387
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1388
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1389
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1390
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1391
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1392
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1393
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1394
1 2 2 0
1395
2 3 1 0
1396
3 4 2 0
1397
4 5 1 0
1398
5 6 2 0
1399
6 1 1 0
1400
6 7 1 0
1401
7 8 1 0
1402
8 9 1 0
1403
9 10 1 0
1404
M END
1405
> <ID> (41)
1406
51
1407
1408
> <NAME> (41)
1409
n-butylbenzene
1410
1411
> <SOL> (41)
1412
-4.06
1413
1414
> <SOL_classification> (41)
1415
(A) low
1416
1417
> <smiles> (41)
1418
c1ccccc1CCCC
1419
1420
$$$$
1421
1,4-diethylbenzene
1422
RDKit 2D
1423
1424
10 10 0 0 0 0 0 0 0 0999 V2000
1425
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1426
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1427
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1428
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1429
-1.0432 3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1430
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1431
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1432
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1433
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1434
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1435
1 2 2 0
1436
2 3 1 0
1437
3 4 1 0
1438
4 5 1 0
1439
3 6 2 0
1440
6 7 1 0
1441
7 8 2 0
1442
8 1 1 0
1443
8 9 1 0
1444
9 10 1 0
1445
M END
1446
> <ID> (42)
1447
52
1448
1449
> <NAME> (42)
1450
1,4-diethylbenzene
1451
1452
> <SOL> (42)
1453
-3.75
1454
1455
> <SOL_classification> (42)
1456
(A) low
1457
1458
> <smiles> (42)
1459
c1cc(CC)ccc1CC
1460
1461
$$$$
1462
p-isopropyltoluene
1463
RDKit 2D
1464
1465
10 10 0 0 0 0 0 0 0 0999 V2000
1466
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1467
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1468
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1469
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1470
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1471
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1472
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1473
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1474
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1475
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1476
1 2 2 0
1477
2 3 1 0
1478
3 4 1 0
1479
3 5 2 0
1480
5 6 1 0
1481
6 7 2 0
1482
7 1 1 0
1483
7 8 1 0
1484
8 9 1 0
1485
8 10 1 0
1486
M END
1487
> <ID> (43)
1488
53
1489
1490
> <NAME> (43)
1491
p-isopropyltoluene
1492
1493
> <SOL> (43)
1494
-3.77
1495
1496
> <SOL_classification> (43)
1497
(A) low
1498
1499
> <smiles> (43)
1500
c1cc(C)ccc1C(C)C
1501
1502
$$$$
1503
t-butylbenzene
1504
RDKit 2D
1505
1506
10 10 0 0 0 0 0 0 0 0999 V2000
1507
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1508
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1509
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1510
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1511
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1512
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1513
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1514
-1.0388 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1515
1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1516
0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1517
1 2 2 0
1518
2 3 1 0
1519
3 4 2 0
1520
4 5 1 0
1521
5 6 2 0
1522
6 1 1 0
1523
6 7 1 0
1524
7 8 1 0
1525
7 9 1 0
1526
7 10 1 0
1527
M END
1528
> <ID> (44)
1529
54
1530
1531
> <NAME> (44)
1532
t-butylbenzene
1533
1534
> <SOL> (44)
1535
-3.66
1536
1537
> <SOL_classification> (44)
1538
(A) low
1539
1540
> <smiles> (44)
1541
c1ccccc1C(C)(C)C
1542
1543
$$$$
1544
2-butylbenzene
1545
RDKit 2D
1546
1547
10 10 0 0 0 0 0 0 0 0999 V2000
1548
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1549
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1550
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1551
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1552
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1553
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1554
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1555
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1556
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1557
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1558
1 2 2 0
1559
2 3 1 0
1560
3 4 2 0
1561
4 5 1 0
1562
5 6 2 0
1563
6 1 1 0
1564
6 7 1 0
1565
7 8 1 0
1566
7 9 1 0
1567
9 10 1 0
1568
M END
1569
> <ID> (45)
1570
56
1571
1572
> <NAME> (45)
1573
2-butylbenzene
1574
1575
> <SOL> (45)
1576
-3.89
1577
1578
> <SOL_classification> (45)
1579
(A) low
1580
1581
> <smiles> (45)
1582
c1ccccc1C(C)CC
1583
1584
$$$$
1585
pentamethylbenzene
1586
RDKit 2D
1587
1588
11 11 0 0 0 0 0 0 0 0999 V2000
1589
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1590
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1591
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1592
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1593
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1594
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1595
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1596
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1597
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1598
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1599
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1600
1 2 2 0
1601
2 3 1 0
1602
2 4 1 0
1603
4 5 1 0
1604
4 6 2 0
1605
6 7 1 0
1606
6 8 1 0
1607
8 9 1 0
1608
8 10 2 0
1609
10 1 1 0
1610
10 11 1 0
1611
M END
1612
> <ID> (46)
1613
57
1614
1615
> <NAME> (46)
1616
pentamethylbenzene
1617
1618
> <SOL> (46)
1619
-4
1620
1621
> <SOL_classification> (46)
1622
(A) low
1623
1624
> <smiles> (46)
1625
c1c(C)c(C)c(C)c(C)c1C
1626
1627
$$$$
1628
n-pentylbenzene
1629
RDKit 2D
1630
1631
11 11 0 0 0 0 0 0 0 0999 V2000
1632
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1633
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1634
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1635
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1636
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1637
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1638
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1639
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1640
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1641
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1642
2.6103 -7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1643
1 2 2 0
1644
2 3 1 0
1645
3 4 2 0
1646
4 5 1 0
1647
5 6 2 0
1648
6 1 1 0
1649
6 7 1 0
1650
7 8 1 0
1651
8 9 1 0
1652
9 10 1 0
1653
10 11 1 0
1654
M END
1655
> <ID> (47)
1656
58
1657
1658
> <NAME> (47)
1659
n-pentylbenzene
1660
1661
> <SOL> (47)
1662
-4.64
1663
1664
> <SOL_classification> (47)
1665
(A) low
1666
1667
> <smiles> (47)
1668
c1ccccc1CCCCC
1669
1670
$$$$
1671
t-amylbenzene
1672
RDKit 2D
1673
1674
11 11 0 0 0 0 0 0 0 0999 V2000
1675
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1676
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1677
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1678
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1679
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1680
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1681
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1682
-1.2993 -3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1683
-1.2993 -4.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1684
1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1685
0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1686
1 2 2 0
1687
2 3 1 0
1688
3 4 2 0
1689
4 5 1 0
1690
5 6 2 0
1691
6 1 1 0
1692
6 7 1 0
1693
7 8 1 0
1694
8 9 1 0
1695
7 10 1 0
1696
7 11 1 0
1697
M END
1698
> <ID> (48)
1699
59
1700
1701
> <NAME> (48)
1702
t-amylbenzene
1703
1704
> <SOL> (48)
1705
-4.15
1706
1707
> <SOL_classification> (48)
1708
(A) low
1709
1710
> <smiles> (48)
1711
c1ccccc1C(CC)(C)C
1712
1713
$$$$
1714
styrene
1715
RDKit 2D
1716
1717
8 8 0 0 0 0 0 0 0 0999 V2000
1718
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1719
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1720
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1722
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1724
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1725
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1726
1 2 2 0
1727
2 3 1 0
1728
3 4 2 0
1729
4 5 1 0
1730
5 6 2 0
1731
6 1 1 0
1732
6 7 1 0
1733
7 8 2 0
1734
M END
1735
> <ID> (49)
1736
61
1737
1738
> <NAME> (49)
1739
styrene
1740
1741
> <SOL> (49)
1742
-2.82
1743
1744
> <SOL_classification> (49)
1745
(B) medium
1746
1747
> <smiles> (49)
1748
c1ccccc1C=C
1749
1750
$$$$
1751
biphenyl
1752
RDKit 2D
1753
1754
12 13 0 0 0 0 0 0 0 0999 V2000
1755
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1756
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1757
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1758
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1759
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1760
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1761
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1762
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1763
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1764
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1765
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1766
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1767
1 2 2 0
1768
2 3 1 0
1769
3 4 2 0
1770
4 5 1 0
1771
5 6 2 0
1772
6 1 1 0
1773
6 7 1 0
1774
7 8 2 0
1775
8 9 1 0
1776
9 10 2 0
1777
10 11 1 0
1778
11 12 2 0
1779
12 7 1 0
1780
M END
1781
> <ID> (50)
1782
62
1783
1784
> <NAME> (50)
1785
biphenyl
1786
1787
> <SOL> (50)
1788
-4.31
1789
1790
> <SOL_classification> (50)
1791
(A) low
1792
1793
> <smiles> (50)
1794
c1ccccc1c2ccccc2
1795
1796
$$$$
1797
diphenylmethane
1798
RDKit 2D
1799
1800
13 14 0 0 0 0 0 0 0 0999 V2000
1801
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1802
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1803
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1804
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1805
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1806
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1807
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1808
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1809
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1810
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1811
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1812
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1813
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1814
1 2 2 0
1815
2 3 1 0
1816
3 4 2 0
1817
4 5 1 0
1818
5 6 2 0
1819
6 1 1 0
1820
6 7 1 0
1821
7 8 1 0
1822
8 9 2 0
1823
9 10 1 0
1824
10 11 2 0
1825
11 12 1 0
1826
12 13 2 0
1827
13 8 1 0
1828
M END
1829
> <ID> (51)
1830
63
1831
1832
> <NAME> (51)
1833
diphenylmethane
1834
1835
> <SOL> (51)
1836
-4.17
1837
1838
> <SOL_classification> (51)
1839
(A) low
1840
1841
> <smiles> (51)
1842
c1ccccc1Cc2ccccc2
1843
1844
$$$$
1845
fluorene
1846
RDKit 2D
1847
1848
13 15 0 0 0 0 0 0 0 0999 V2000
1849
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1850
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1851
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1852
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1853
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1854
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1855
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1856
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1857
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1858
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1859
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1860
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1861
0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1862
1 2 2 0
1863
2 3 1 0
1864
3 4 1 0
1865
4 5 2 0
1866
5 6 1 0
1867
6 7 2 0
1868
3 8 2 0
1869
8 7 1 0
1870
2 9 1 0
1871
9 10 2 0
1872
10 11 1 0
1873
1 12 1 0
1874
12 11 2 0
1875
1 13 1 0
1876
13 4 1 0
1877
M END
1878
> <ID> (52)
1879
64
1880
1881
> <NAME> (52)
1882
fluorene
1883
1884
> <SOL> (52)
1885
-4.91
1886
1887
> <SOL_classification> (52)
1888
(A) low
1889
1890
> <smiles> (52)
1891
c(c(c(c1ccc2)c2)ccc3)(c3)C1
1892
1893
$$$$
1894
1-methylfluorene
1895
RDKit 2D
1896
1897
14 16 0 0 0 0 0 0 0 0999 V2000
1898
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1899
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1900
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1901
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1902
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1903
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1904
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1905
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1906
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1907
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1908
0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1909
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1910
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1911
-2.5030 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1912
1 2 2 0
1913
2 3 1 0
1914
3 4 2 0
1915
4 5 1 0
1916
5 6 2 0
1917
6 7 1 0
1918
7 8 2 0
1919
8 9 1 0
1920
9 10 2 0
1921
10 5 1 0
1922
10 11 1 0
1923
11 12 1 0
1924
12 4 1 0
1925
12 13 2 0
1926
13 1 1 0
1927
13 14 1 0
1928
M END
1929
> <ID> (53)
1930
66
1931
1932
> <NAME> (53)
1933
1-methylfluorene
1934
1935
> <SOL> (53)
1936
-5.22
1937
1938
> <SOL_classification> (53)
1939
(A) low
1940
1941
> <smiles> (53)
1942
c1ccc2c3ccccc3Cc2c1C
1943
1944
$$$$
1945
naphthalene
1946
RDKit 2D
1947
1948
10 11 0 0 0 0 0 0 0 0999 V2000
1949
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1950
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1951
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1952
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1953
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1954
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1955
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1956
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1957
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1958
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1959
1 2 2 0
1960
2 3 1 0
1961
3 4 2 0
1962
4 5 1 0
1963
5 6 2 0
1964
6 7 1 0
1965
7 8 2 0
1966
8 9 1 0
1967
9 4 1 0
1968
9 10 2 0
1969
10 1 1 0
1970
M END
1971
> <ID> (54)
1972
67
1973
1974
> <NAME> (54)
1975
naphthalene
1976
1977
> <SOL> (54)
1978
-3.6
1979
1980
> <SOL_classification> (54)
1981
(A) low
1982
1983
> <smiles> (54)
1984
c1ccc2ccccc2c1
1985
1986
$$$$
1987
2-methylnaphthalene
1988
RDKit 2D
1989
1990
11 12 0 0 0 0 0 0 0 0999 V2000
1991
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1992
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1993
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1994
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1995
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1996
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1997
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1998
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1999
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2000
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2001
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2002
1 2 1 0
2003
2 3 2 0
2004
3 4 1 0
2005
4 5 2 0
2006
5 6 1 0
2007
6 7 2 0
2008
7 8 1 0
2009
8 9 2 0
2010
9 10 1 0
2011
10 5 1 0
2012
10 11 2 0
2013
11 2 1 0
2014
M END
2015
> <ID> (55)
2016
68
2017
2018
> <NAME> (55)
2019
2-methylnaphthalene
2020
2021
> <SOL> (55)
2022
-3.77
2023
2024
> <SOL_classification> (55)
2025
(A) low
2026
2027
> <smiles> (55)
2028
Cc1ccc2ccccc2c1
2029
2030
$$$$
2031
1-methylnaphthalene
2032
RDKit 2D
2033
2034
11 12 0 0 0 0 0 0 0 0999 V2000
2035
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2036
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2037
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2038
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2039
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2040
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2041
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2042
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2043
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2044
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2045
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2046
1 2 2 0
2047
2 3 1 0
2048
3 4 2 0
2049
4 5 1 0
2050
5 6 2 0
2051
6 7 1 0
2052
7 8 2 0
2053
8 9 1 0
2054
9 4 1 0
2055
9 10 2 0
2056
10 1 1 0
2057
10 11 1 0
2058
M END
2059
> <ID> (56)
2060
69
2061
2062
> <NAME> (56)
2063
1-methylnaphthalene
2064
2065
> <SOL> (56)
2066
-3.7
2067
2068
> <SOL_classification> (56)
2069
(A) low
2070
2071
> <smiles> (56)
2072
c1ccc2ccccc2c1C
2073
2074
$$$$
2075
2-ethylnaphthalene
2076
RDKit 2D
2077
2078
12 13 0 0 0 0 0 0 0 0999 V2000
2079
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2080
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2081
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2082
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2083
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2084
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2085
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2086
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2087
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2088
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2089
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2090
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2091
1 2 1 0
2092
2 3 1 0
2093
3 4 2 0
2094
4 5 1 0
2095
5 6 2 0
2096
6 7 1 0
2097
7 8 2 0
2098
8 9 1 0
2099
9 10 2 0
2100
10 11 1 0
2101
11 6 1 0
2102
11 12 2 0
2103
12 3 1 0
2104
M END
2105
> <ID> (57)
2106
71
2107
2108
> <NAME> (57)
2109
2-ethylnaphthalene
2110
2111
> <SOL> (57)
2112
-4.29
2113
2114
> <SOL_classification> (57)
2115
(A) low
2116
2117
> <smiles> (57)
2118
CCc1ccc2ccccc2c1
2119
2120
$$$$
2121
1,5-dimethylnaphthalene
2122
RDKit 2D
2123
2124
12 13 0 0 0 0 0 0 0 0999 V2000
2125
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2126
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2127
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2128
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2129
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2130
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2131
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2132
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2133
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2134
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2135
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2136
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2137
1 2 2 0
2138
2 3 1 0
2139
3 4 2 0
2140
4 5 1 0
2141
5 6 1 0
2142
5 7 2 0
2143
7 8 1 0
2144
8 9 2 0
2145
9 10 1 0
2146
10 4 1 0
2147
10 11 2 0
2148
11 1 1 0
2149
11 12 1 0
2150
M END
2151
> <ID> (58)
2152
72
2153
2154
> <NAME> (58)
2155
1,5-dimethylnaphthalene
2156
2157
> <SOL> (58)
2158
-4.74
2159
2160
> <SOL_classification> (58)
2161
(A) low
2162
2163
> <smiles> (58)
2164
c1ccc2c(C)cccc2c1C
2165
2166
$$$$
2167
2,3-dimethylnaphthalene
2168
RDKit 2D
2169
2170
12 13 0 0 0 0 0 0 0 0999 V2000
2171
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2172
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2173
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2174
-3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2175
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2176
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2177
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2178
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2179
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2180
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2181
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2182
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2183
1 2 1 0
2184
2 3 2 0
2185
3 4 1 0
2186
3 5 1 0
2187
5 6 2 0
2188
6 7 1 0
2189
7 8 2 0
2190
8 9 1 0
2191
9 10 2 0
2192
10 11 1 0
2193
11 6 1 0
2194
11 12 2 0
2195
12 2 1 0
2196
M END
2197
> <ID> (59)
2198
73
2199
2200
> <NAME> (59)
2201
2,3-dimethylnaphthalene
2202
2203
> <SOL> (59)
2204
-4.72
2205
2206
> <SOL_classification> (59)
2207
(A) low
2208
2209
> <smiles> (59)
2210
Cc1c(C)cc2ccccc2c1
2211
2212
$$$$
2213
acenaphthylene
2214
RDKit 2D
2215
2216
12 14 0 0 0 0 0 0 0 0999 V2000
2217
-2.5371 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2218
-2.5371 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2219
-1.2594 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2220
0.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2221
1.2777 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2222
2.5553 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2223
2.5553 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2224
1.2777 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2225
0.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2226
-1.2594 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2227
-0.9674 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2228
0.8944 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2229
1 2 2 0
2230
2 3 1 0
2231
3 4 2 0
2232
4 5 1 0
2233
5 6 2 0
2234
6 7 1 0
2235
7 8 2 0
2236
8 9 1 0
2237
9 4 1 0
2238
9 10 2 0
2239
10 1 1 0
2240
10 11 1 0
2241
11 12 2 3
2242
12 8 1 0
2243
M END
2244
> <ID> (60)
2245
74
2246
2247
> <NAME> (60)
2248
acenaphthylene
2249
2250
> <SOL> (60)
2251
-3.96
2252
2253
> <SOL_classification> (60)
2254
(A) low
2255
2256
> <smiles> (60)
2257
c1ccc2cccc3c2c1C=C3
2258
2259
$$$$
2260
1,4-dimethylnaphthalene
2261
RDKit 2D
2262
2263
12 13 0 0 0 0 0 0 0 0999 V2000
2264
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2265
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2266
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2267
-1.2928 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2268
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2269
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2270
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2271
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2272
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2273
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2274
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2275
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2276
1 2 2 0
2277
2 3 1 0
2278
3 4 1 0
2279
3 5 2 0
2280
5 6 1 0
2281
6 7 2 0
2282
7 8 1 0
2283
8 9 2 0
2284
9 10 1 0
2285
10 5 1 0
2286
10 11 2 0
2287
11 1 1 0
2288
11 12 1 0
2289
M END
2290
> <ID> (61)
2291
76
2292
2293
> <NAME> (61)
2294
1,4-dimethylnaphthalene
2295
2296
> <SOL> (61)
2297
-4.14
2298
2299
> <SOL_classification> (61)
2300
(A) low
2301
2302
> <smiles> (61)
2303
c1cc(C)c2ccccc2c1C
2304
2305
$$$$
2306
2,6-dimethylnaphthalene
2307
RDKit 2D
2308
2309
12 13 0 0 0 0 0 0 0 0999 V2000
2310
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2311
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2312
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2313
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2314
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2315
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2316
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2317
3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2318
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2319
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2320
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2321
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2322
1 2 1 0
2323
2 3 2 0
2324
3 4 1 0
2325
4 5 2 0
2326
5 6 1 0
2327
6 7 2 0
2328
7 8 1 0
2329
7 9 1 0
2330
9 10 2 0
2331
10 11 1 0
2332
11 5 1 0
2333
11 12 2 0
2334
12 2 1 0
2335
M END
2336
> <ID> (62)
2337
77
2338
2339
> <NAME> (62)
2340
2,6-dimethylnaphthalene
2341
2342
> <SOL> (62)
2343
-4.89
2344
2345
> <SOL_classification> (62)
2346
(A) low
2347
2348
> <smiles> (62)
2349
Cc1ccc2cc(C)ccc2c1
2350
2351
$$$$
2352
acenaphthene
2353
RDKit 2D
2354
2355
12 14 0 0 0 0 0 0 0 0999 V2000
2356
-2.5371 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2357
-2.5371 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2358
-1.2594 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2359
0.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2360
1.2777 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2361
2.5553 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2362
2.5553 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2363
1.2777 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2364
0.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2365
-1.2594 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2366
-0.9674 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2367
0.8944 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2368
1 2 2 0
2369
2 3 1 0
2370
3 4 2 0
2371
4 5 1 0
2372
5 6 2 0
2373
6 7 1 0
2374
7 8 2 0
2375
8 9 1 0
2376
9 4 1 0
2377
9 10 2 0
2378
10 1 1 0
2379
10 11 1 0
2380
11 12 1 0
2381
12 8 1 0
2382
M END
2383
> <ID> (63)
2384
78
2385
2386
> <NAME> (63)
2387
acenaphthene
2388
2389
> <SOL> (63)
2390
-4.63
2391
2392
> <SOL_classification> (63)
2393
(A) low
2394
2395
> <smiles> (63)
2396
c1ccc2cccc3c2c1CC3
2397
2398
$$$$
2399
1,4,5-trimethylnaphthalene
2400
RDKit 2D
2401
2402
13 14 0 0 0 0 0 0 0 0999 V2000
2403
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2404
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2405
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2406
-1.2928 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2407
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2408
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2409
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2410
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2411
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2412
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2413
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2414
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2415
-1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2416
1 2 2 0
2417
2 3 1 0
2418
3 4 1 0
2419
3 5 2 0
2420
5 6 1 0
2421
6 7 1 0
2422
6 8 2 0
2423
8 9 1 0
2424
9 10 2 0
2425
10 11 1 0
2426
11 5 1 0
2427
11 12 2 0
2428
12 1 1 0
2429
12 13 1 0
2430
M END
2431
> <ID> (64)
2432
79
2433
2434
> <NAME> (64)
2435
1,4,5-trimethylnaphthalene
2436
2437
> <SOL> (64)
2438
-4.92
2439
2440
> <SOL_classification> (64)
2441
(A) low
2442
2443
> <smiles> (64)
2444
c1cc(C)c2c(C)cccc2c1C
2445
2446
$$$$
2447
phenantherene
2448
RDKit 2D
2449
2450
14 16 0 0 0 0 0 0 0 0999 V2000
2451
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2452
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2453
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2454
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2455
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2456
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2457
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2458
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2459
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2460
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2461
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2462
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2463
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2464
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2465
1 2 1 0
2466
2 3 2 0
2467
3 4 1 0
2468
4 5 2 0
2469
4 6 1 0
2470
6 7 2 0
2471
7 8 1 0
2472
3 9 1 0
2473
9 8 2 0
2474
2 10 1 0
2475
10 11 2 0
2476
11 12 1 0
2477
1 13 2 0
2478
13 5 1 0
2479
1 14 1 0
2480
14 12 2 0
2481
M END
2482
> <ID> (65)
2483
81
2484
2485
> <NAME> (65)
2486
phenantherene
2487
2488
> <SOL> (65)
2489
-5.26
2490
2491
> <SOL_classification> (65)
2492
(A) low
2493
2494
> <smiles> (65)
2495
c(c(c(c(c1)ccc2)c2)ccc3)(c1)c3
2496
2497
$$$$
2498
9-methylanthracene
2499
RDKit 2D
2500
2501
15 17 0 0 0 0 0 0 0 0999 V2000
2502
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2504
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2505
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2506
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2507
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2508
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2509
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2510
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2511
0.0037 -2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2512
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2513
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2514
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2515
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2516
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2517
1 2 1 0
2518
2 3 2 0
2519
3 4 1 0
2520
4 5 2 0
2521
5 6 1 0
2522
6 7 2 0
2523
7 8 1 0
2524
4 9 1 0
2525
9 8 2 0
2526
3 10 1 0
2527
2 11 1 0
2528
11 12 2 0
2529
12 13 1 0
2530
1 14 1 0
2531
14 13 2 0
2532
1 15 2 0
2533
15 5 1 0
2534
M END
2535
> <ID> (66)
2536
82
2537
2538
> <NAME> (66)
2539
9-methylanthracene
2540
2541
> <SOL> (66)
2542
-5.89
2543
2544
> <SOL_classification> (66)
2545
(A) low
2546
2547
> <smiles> (66)
2548
c(c(c(c(c1ccc2)c2)C)ccc3)(c3)c1
2549
2550
$$$$
2551
2-methylanthracene
2552
RDKit 2D
2553
2554
15 17 0 0 0 0 0 0 0 0999 V2000
2555
-4.9360 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2556
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2557
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2558
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2559
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2560
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2561
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2562
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2563
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2565
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2566
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2567
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2568
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2569
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2570
1 2 1 0
2571
2 3 2 0
2572
3 4 1 0
2573
4 5 2 0
2574
5 6 1 0
2575
6 7 2 0
2576
7 8 1 0
2577
8 9 2 0
2578
9 10 1 0
2579
10 11 2 0
2580
11 6 1 0
2581
11 12 1 0
2582
12 13 2 0
2583
13 4 1 0
2584
13 14 1 0
2585
14 15 2 0
2586
15 2 1 0
2587
M END
2588
> <ID> (67)
2589
83
2590
2591
> <NAME> (67)
2592
2-methylanthracene
2593
2594
> <SOL> (67)
2595
-6.96
2596
2597
> <SOL_classification> (67)
2598
(A) low
2599
2600
> <smiles> (67)
2601
Cc1cc2cc3ccccc3cc2cc1
2602
2603
$$$$
2604
pyrene
2605
RDKit 2D
2606
2607
16 19 0 0 0 0 0 0 0 0999 V2000
2608
0.6052 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2609
-0.8322 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2610
-1.8409 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2611
-1.3870 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2612
0.0504 3.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2613
-3.3035 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2614
-3.7574 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2615
-2.7487 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2616
-1.2861 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2617
0.0000 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2618
1.2104 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2619
1.1096 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2620
2.5722 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2621
3.5809 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2622
3.1270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2623
1.6643 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2624
1 2 2 0
2625
2 3 1 0
2626
3 4 2 0
2627
4 5 1 0
2628
3 6 1 0
2629
6 7 2 0
2630
7 8 1 0
2631
2 9 1 0
2632
9 8 2 0
2633
9 10 1 0
2634
10 11 2 0
2635
1 12 1 0
2636
12 5 2 0
2637
12 13 1 0
2638
13 14 2 0
2639
14 15 1 0
2640
1 16 1 0
2641
16 11 1 0
2642
16 15 2 0
2643
M END
2644
> <ID> (68)
2645
84
2646
2647
> <NAME> (68)
2648
pyrene
2649
2650
> <SOL> (68)
2651
-6.19
2652
2653
> <SOL_classification> (68)
2654
(A) low
2655
2656
> <smiles> (68)
2657
c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34
2658
2659
$$$$
2660
fluoranthene
2661
RDKit 2D
2662
2663
16 19 0 0 0 0 0 0 0 0999 V2000
2664
1.1095 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2665
2.5585 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2666
3.0153 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2667
2.0233 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2668
0.0392 -2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2669
3.5636 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2670
3.0937 1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2671
1.6578 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2672
0.0000 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2673
-1.2531 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2674
-0.7832 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2675
-1.7753 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2676
-3.2372 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2677
-3.6811 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2678
-2.6890 -0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2679
0.6527 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2680
1 2 1 0
2681
2 3 2 0
2682
3 4 1 0
2683
4 5 2 0
2684
2 6 1 0
2685
6 7 2 0
2686
7 8 1 0
2687
1 9 2 0
2688
9 5 1 0
2689
9 10 1 0
2690
10 11 2 0
2691
11 12 1 0
2692
12 13 2 0
2693
13 14 1 0
2694
10 15 1 0
2695
15 14 2 0
2696
1 16 1 0
2697
16 8 2 0
2698
16 11 1 0
2699
M END
2700
> <ID> (69)
2701
86
2702
2703
> <NAME> (69)
2704
fluoranthene
2705
2706
> <SOL> (69)
2707
-6
2708
2709
> <SOL_classification> (69)
2710
(A) low
2711
2712
> <smiles> (69)
2713
c(c(ccc1)ccc2)(c1c(c3ccc4)c4)c23
2714
2715
$$$$
2716
1,2,3,6,7,8-hexahydropyrene
2717
RDKit 2D
2718
2719
16 19 0 0 0 0 0 0 0 0999 V2000
2720
-1.3870 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2721
-1.8409 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2722
-3.3035 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2723
-3.7574 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2724
-0.8322 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2725
-1.2861 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2726
-2.7487 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2727
0.0000 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2728
1.2104 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2729
1.6643 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2730
3.1270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2731
3.5809 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2732
0.6052 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2733
1.1096 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2734
2.5722 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2735
0.0504 3.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2736
1 2 2 0
2737
2 3 1 0
2738
3 4 1 0
2739
2 5 1 0
2740
5 6 2 0
2741
6 7 1 0
2742
7 4 1 0
2743
6 8 1 0
2744
8 9 2 0
2745
9 10 1 0
2746
10 11 1 0
2747
11 12 1 0
2748
10 13 2 0
2749
13 5 1 0
2750
13 14 1 0
2751
14 15 1 0
2752
15 12 1 0
2753
14 16 2 0
2754
16 1 1 0
2755
M END
2756
> <ID> (70)
2757
87
2758
2759
> <NAME> (70)
2760
1,2,3,6,7,8-hexahydropyrene
2761
2762
> <SOL> (70)
2763
-5.96
2764
2765
> <SOL_classification> (70)
2766
(A) low
2767
2768
> <smiles> (70)
2769
c1c(CC3)c2c(C3)ccc(CC4)c2c(C4)c1
2770
2771
$$$$
2772
benzo(a)fluorene
2773
RDKit 2D
2774
2775
17 20 0 0 0 0 0 0 0 0999 V2000
2776
-1.0690 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2777
-2.2938 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2778
-3.7636 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2779
-4.8103 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2780
-4.3426 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2781
-2.8728 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2782
-1.8484 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2783
-0.3340 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2784
0.6236 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2785
2.0934 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2786
2.4942 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2787
4.0754 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2788
4.5431 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2789
3.5632 -2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2790
2.0934 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2791
1.5812 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2792
0.0891 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2793
1 2 1 0
2794
2 3 2 0
2795
3 4 1 0
2796
4 5 2 0
2797
5 6 1 0
2798
6 7 2 0
2799
7 2 1 0
2800
7 8 1 0
2801
8 9 2 0
2802
9 10 1 0
2803
10 11 2 0
2804
11 12 1 0
2805
12 13 2 0
2806
13 14 1 0
2807
14 15 2 0
2808
15 16 1 0
2809
16 11 1 0
2810
16 17 2 0
2811
17 1 1 0
2812
17 8 1 0
2813
M END
2814
> <ID> (71)
2815
88
2816
2817
> <NAME> (71)
2818
benzo(a)fluorene
2819
2820
> <SOL> (71)
2821
-6.68
2822
2823
> <SOL_classification> (71)
2824
(A) low
2825
2826
> <smiles> (71)
2827
C3c1ccccc1c4ccc2ccccc2c34
2828
2829
$$$$
2830
benzo(b)fluorene
2831
RDKit 2D
2832
2833
17 20 0 0 0 0 0 0 0 0999 V2000
2834
-3.7800 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2835
-3.7800 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2836
-2.5200 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2837
-1.2800 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2838
1.2600 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2839
2.5200 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2840
3.8000 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2841
5.0500 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2842
6.3600 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2843
6.3600 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2844
5.0500 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2845
3.8000 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2846
2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2847
1.2600 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2848
0.0000 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2849
-1.2800 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2850
-2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2851
1 2 2 0
2852
2 3 1 0
2853
3 4 2 0
2854
4 5 1 0
2855
5 6 2 0
2856
6 7 1 0
2857
7 8 2 0
2858
8 9 1 0
2859
9 10 2 0
2860
10 11 1 0
2861
11 12 2 0
2862
12 7 1 0
2863
12 13 1 0
2864
13 14 2 0
2865
14 5 1 0
2866
14 15 1 0
2867
15 16 1 0
2868
16 4 1 0
2869
16 17 2 0
2870
17 1 1 0
2871
M END
2872
> <ID> (72)
2873
89
2874
2875
> <NAME> (72)
2876
benzo(b)fluorene
2877
2878
> <SOL> (72)
2879
-8.04
2880
2881
> <SOL_classification> (72)
2882
(A) low
2883
2884
> <smiles> (72)
2885
c1ccc2c3cc4ccccc4cc3Cc2c1
2886
2887
$$$$
2888
triphenylene
2889
RDKit 2D
2890
2891
18 21 0 0 0 0 0 0 0 0999 V2000
2892
2.1642 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2893
1.4231 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2894
0.0000 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2895
-0.7857 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2896
-2.2977 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2897
-3.0240 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2898
-4.5509 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2899
-5.2920 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2900
-4.5509 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2901
-3.0240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2902
-2.2977 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2903
-3.0240 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2904
-2.3273 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2905
-0.5485 -3.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2906
0.0000 -2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2907
-0.7857 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2908
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2909
1.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2910
1 2 2 0
2911
2 3 1 0
2912
3 4 2 0
2913
4 5 1 0
2914
5 6 2 0
2915
6 7 1 0
2916
7 8 2 0
2917
8 9 1 0
2918
9 10 2 0
2919
10 5 1 0
2920
10 11 1 0
2921
11 12 2 0
2922
12 13 1 0
2923
13 14 2 0
2924
14 15 1 0
2925
15 16 2 0
2926
16 11 1 0
2927
16 17 1 0
2928
17 4 1 0
2929
17 18 2 0
2930
18 1 1 0
2931
M END
2932
> <ID> (73)
2933
91
2934
2935
> <NAME> (73)
2936
triphenylene
2937
2938
> <SOL> (73)
2939
-6.74
2940
2941
> <SOL_classification> (73)
2942
(A) low
2943
2944
> <smiles> (73)
2945
c1ccc2c3ccccc3c4ccccc4c2c1
2946
2947
$$$$
2948
benzo(a)pyrene
2949
RDKit 2D
2950
2951
20 24 0 0 0 0 0 0 0 0999 V2000
2952
-1.4540 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2953
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2954
0.0000 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2955
-1.4540 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2956
-2.8041 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2957
1.0645 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2958
2.3627 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2959
2.3627 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2960
1.0645 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2961
1.0645 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2962
0.0000 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2963
-1.4540 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2964
-2.8041 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2965
-4.1022 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2966
-4.1022 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2967
-5.4004 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2968
-6.7246 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2969
-6.7246 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2970
-5.4004 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2971
-2.8041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2972
1 2 2 0
2973
2 3 1 0
2974
3 4 2 0
2975
4 5 1 0
2976
3 6 1 0
2977
6 7 2 0
2978
7 8 1 0
2979
2 9 1 0
2980
9 8 2 0
2981
9 10 1 0
2982
10 11 2 0
2983
1 12 1 0
2984
12 11 1 0
2985
12 13 2 0
2986
13 14 1 0
2987
14 15 2 0
2988
15 16 1 0
2989
16 17 2 0
2990
17 18 1 0
2991
14 19 1 0
2992
19 18 2 0
2993
1 20 1 0
2994
20 5 2 0
2995
20 15 1 0
2996
M END
2997
> <ID> (74)
2998
92
2999
3000
> <NAME> (74)
3001
benzo(a)pyrene
3002
3003
> <SOL> (74)
3004
-8.19
3005
3006
> <SOL_classification> (74)
3007
(A) low
3008
3009
> <smiles> (74)
3010
c(c(c(cc1)ccc2)c2cc3)(c3cc(c4ccc5)c5)c14
3011
3012
$$$$
3013
7,12-dimethylbenz(a)anthracene
3014
RDKit 2D
3015
3016
20 23 0 0 0 0 0 0 0 0999 V2000
3017
0.1872 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3018
0.1872 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3019
1.4975 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3020
2.8078 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3021
2.8078 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3022
4.0947 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3023
4.0947 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3024
2.8078 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3025
1.4975 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3026
-1.0997 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3027
-2.4334 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3028
-2.4334 -1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3029
-3.7203 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3030
-5.0306 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3031
-5.0306 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3032
-3.7203 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3033
-1.0744 2.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3034
-1.0997 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3035
-1.0666 -3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3036
1.4975 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3037
1 2 1 0
3038
2 3 2 0
3039
3 4 1 0
3040
4 5 2 0
3041
4 6 1 0
3042
6 7 2 0
3043
7 8 1 0
3044
3 9 1 0
3045
9 8 2 0
3046
2 10 1 0
3047
10 11 2 0
3048
11 12 1 0
3049
12 13 1 0
3050
13 14 2 0
3051
14 15 1 0
3052
11 16 1 0
3053
16 15 2 0
3054
10 17 1 0
3055
1 18 1 0
3056
18 12 2 0
3057
18 19 1 0
3058
1 20 2 0
3059
20 5 1 0
3060
M END
3061
> <ID> (75)
3062
93
3063
3064
> <NAME> (75)
3065
7,12-dimethylbenz(a)anthracene
3066
3067
> <SOL> (75)
3068
-7.02
3069
3070
> <SOL_classification> (75)
3071
(A) low
3072
3073
> <smiles> (75)
3074
c(c(c(c(c1)ccc2)c2)c(c(c3ccc4)c4)C)(c3C)c1
3075
3076
$$$$
3077
benzo(e)pyrene
3078
RDKit 2D
3079
3080
20 24 0 0 0 0 0 0 0 0999 V2000
3081
0.7214 -4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3082
-0.7870 -4.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3083
-1.5302 -3.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3084
-0.7651 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3085
0.7214 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3086
1.4428 -3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3087
1.4865 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3088
3.0604 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3089
3.8256 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3090
2.9511 1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3091
1.5084 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3092
0.7651 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3093
-0.7433 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3094
-1.5084 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3095
-2.8418 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3096
-3.8474 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3097
-2.9074 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3098
-1.5084 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3099
-0.7433 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3100
0.7433 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3101
1 2 2 0
3102
2 3 1 0
3103
3 4 2 0
3104
4 5 1 0
3105
5 6 2 0
3106
6 1 1 0
3107
5 7 1 0
3108
7 8 2 0
3109
8 9 1 0
3110
9 10 2 0
3111
10 11 1 0
3112
11 12 2 0
3113
12 13 1 0
3114
13 14 2 0
3115
14 15 1 0
3116
15 16 2 0
3117
16 17 1 0
3118
17 18 2 0
3119
18 4 1 0
3120
18 19 1 0
3121
19 14 1 0
3122
19 20 2 0
3123
20 7 1 0
3124
20 11 1 0
3125
M END
3126
> <ID> (76)
3127
94
3128
3129
> <NAME> (76)
3130
benzo(e)pyrene
3131
3132
> <SOL> (76)
3133
-7.8
3134
3135
> <SOL_classification> (76)
3136
(A) low
3137
3138
> <smiles> (76)
3139
c1ccc2c(c1)c4cccc5ccc3cccc2c3c45
3140
3141
$$$$
3142
perylene
3143
RDKit 2D
3144
3145
20 24 0 0 0 0 0 0 0 0999 V2000
3146
-1.5300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3147
-3.0800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3148
-3.8500 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3149
-3.0800 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3150
-1.5300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3151
-3.8500 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3152
-3.0800 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3153
-1.5300 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3154
-0.7600 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3155
0.7600 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3156
1.5300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3157
3.0800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3158
3.8500 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3159
3.0800 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3160
3.8500 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3161
3.0800 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3162
1.5300 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3163
0.7600 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3164
1.5300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3165
-0.7600 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3166
1 2 1 0
3167
2 3 2 0
3168
3 4 1 0
3169
4 5 2 0
3170
2 6 1 0
3171
6 7 2 0
3172
7 8 1 0
3173
1 9 2 0
3174
9 5 1 0
3175
9 10 1 0
3176
10 11 2 0
3177
11 12 1 0
3178
12 13 2 0
3179
13 14 1 0
3180
12 15 1 0
3181
15 16 2 0
3182
16 17 1 0
3183
11 18 1 0
3184
18 17 2 0
3185
10 19 1 0
3186
19 14 2 0
3187
1 20 1 0
3188
20 8 2 0
3189
20 18 1 0
3190
M END
3191
> <ID> (77)
3192
96
3193
3194
> <NAME> (77)
3195
perylene
3196
3197
> <SOL> (77)
3198
-8.8
3199
3200
> <SOL_classification> (77)
3201
(A) low
3202
3203
> <smiles> (77)
3204
c(c(ccc1)ccc2)(c1c(c(c(cc3)ccc4)c45)c3)c25
3205
3206
$$$$
3207
benzo(ghi)perylene
3208
RDKit 2D
3209
3210
22 27 0 0 0 0 0 0 0 0999 V2000
3211
0.1800 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3212
0.1800 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3213
-1.1200 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3214
-2.4800 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3215
-2.4800 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3216
-3.8200 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3217
-3.8200 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3218
-2.4800 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3219
-2.4800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3220
-1.1200 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3221
0.1800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3222
1.5100 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3223
2.8400 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3224
2.8400 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3225
4.1800 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3226
4.1800 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3227
2.8400 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3228
1.5100 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3229
1.5100 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3230
0.1800 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3231
-1.1200 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3232
-1.1200 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3233
1 2 2 0
3234
2 3 1 0
3235
3 4 2 0
3236
4 5 1 0
3237
5 6 2 0
3238
6 7 1 0
3239
7 8 2 0
3240
8 9 1 0
3241
9 10 2 0
3242
10 11 1 0
3243
11 12 1 0
3244
12 13 2 0
3245
13 14 1 0
3246
14 15 1 0
3247
15 16 2 0
3248
16 17 1 0
3249
17 18 2 0
3250
18 1 1 0
3251
18 19 1 0
3252
19 14 2 0
3253
19 20 1 0
3254
20 11 2 0
3255
20 21 1 0
3256
21 8 1 0
3257
21 22 2 0
3258
22 1 1 0
3259
22 5 1 0
3260
M END
3261
> <ID> (78)
3262
97
3263
3264
> <NAME> (78)
3265
benzo(ghi)perylene
3266
3267
> <SOL> (78)
3268
-9.03
3269
3270
> <SOL_classification> (78)
3271
(A) low
3272
3273
> <smiles> (78)
3274
c16cccc2ccc3ccc4ccc5cccc6c5c4c3c12
3275
3276
$$$$
3277
carbazole
3278
RDKit 2D
3279
3280
13 15 0 0 0 0 0 0 0 0999 V2000
3281
0.0000 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3282
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3283
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3284
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3285
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3286
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3287
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3288
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3289
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3290
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3291
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3292
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3293
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3294
1 2 1 0
3295
2 3 2 0
3296
3 4 1 0
3297
4 5 1 0
3298
5 6 2 0
3299
6 7 1 0
3300
7 8 2 0
3301
3 9 1 0
3302
9 10 2 0
3303
10 11 1 0
3304
2 12 1 0
3305
12 11 2 0
3306
1 13 1 0
3307
13 4 2 0
3308
13 8 1 0
3309
M END
3310
> <ID> (79)
3311
98
3312
3313
> <NAME> (79)
3314
carbazole
3315
3316
> <SOL> (79)
3317
-4.97
3318
3319
> <SOL_classification> (79)
3320
(A) low
3321
3322
> <smiles> (79)
3323
n(H)(c(c(c1cccc2)ccc3)c3)c12
3324
3325
$$$$
3326
dibenzothiophene
3327
RDKit 2D
3328
3329
13 15 0 0 0 0 0 0 0 0999 V2000
3330
0.0000 -1.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3331
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3332
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3333
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3334
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3335
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3336
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3337
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3338
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3339
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3340
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3341
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3342
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3343
1 2 1 0
3344
2 3 2 0
3345
3 4 1 0
3346
4 5 1 0
3347
5 6 2 0
3348
6 7 1 0
3349
7 8 2 0
3350
3 9 1 0
3351
9 10 2 0
3352
10 11 1 0
3353
2 12 1 0
3354
12 11 2 0
3355
1 13 1 0
3356
13 4 2 0
3357
13 8 1 0
3358
M END
3359
> <ID> (80)
3360
99
3361
3362
> <NAME> (80)
3363
dibenzothiophene
3364
3365
> <SOL> (80)
3366
-4.38
3367
3368
> <SOL_classification> (80)
3369
(A) low
3370
3371
> <smiles> (80)
3372
s(c(c(c1cccc2)ccc3)c3)c12
3373
3374
$$$$
3375
13H-dibenzo(a,i)carbazole
3376
RDKit 2D
3377
3378
21 25 0 0 0 0 0 0 0 0999 V2000
3379
5.7900 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3380
4.7400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3381
3.2300 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3382
2.7500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3383
3.7900 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3384
5.3000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3385
3.3100 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3386
1.8000 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3387
0.7500 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3388
-0.7500 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3389
-1.8000 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3390
-3.3100 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3391
-3.7900 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3392
-5.3000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3393
-5.7900 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3394
-4.7400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3395
-3.2300 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3396
-2.7500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3397
-1.2400 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3398
0.0000 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3399
1.2400 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3400
1 2 2 0
3401
2 3 1 0
3402
3 4 2 0
3403
4 5 1 0
3404
5 6 2 0
3405
6 1 1 0
3406
5 7 1 0
3407
7 8 2 0
3408
8 9 1 0
3409
9 10 1 0
3410
10 11 2 0
3411
11 12 1 0
3412
12 13 2 0
3413
13 14 1 0
3414
14 15 2 0
3415
15 16 1 0
3416
16 17 2 0
3417
17 18 1 0
3418
18 13 1 0
3419
18 19 2 0
3420
19 10 1 0
3421
19 20 1 0
3422
20 21 1 0
3423
21 4 1 0
3424
21 9 2 0
3425
M END
3426
> <ID> (81)
3427
101
3428
3429
> <NAME> (81)
3430
13H-dibenzo(a,i)carbazole
3431
3432
> <SOL> (81)
3433
-7.42
3434
3435
> <SOL_classification> (81)
3436
(A) low
3437
3438
> <smiles> (81)
3439
c1ccc4c(c1)ccc5c3ccc2ccccc2c3n(H)c45
3440
3441
$$$$
3442
2-aminoanthracene
3443
RDKit 2D
3444
3445
15 17 0 0 0 0 0 0 0 0999 V2000
3446
-4.9360 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3447
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3448
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3449
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3450
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3451
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3452
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3453
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3454
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3455
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3456
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3457
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3458
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3459
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3460
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3461
1 2 1 0
3462
2 3 2 0
3463
3 4 1 0
3464
4 5 2 0
3465
5 6 1 0
3466
6 7 2 0
3467
7 8 1 0
3468
8 9 2 0
3469
9 10 1 0
3470
10 11 2 0
3471
11 12 1 0
3472
12 7 1 0
3473
12 13 2 0
3474
13 14 1 0
3475
14 5 1 0
3476
14 15 2 0
3477
15 2 1 0
3478
M END
3479
> <ID> (82)
3480
104
3481
3482
> <NAME> (82)
3483
2-aminoanthracene
3484
3485
> <SOL> (82)
3486
-5.17
3487
3488
> <SOL_classification> (82)
3489
(A) low
3490
3491
> <smiles> (82)
3492
Nc3ccc2cc1ccccc1cc2c3
3493
3494
$$$$
3495
2-ethylanthracene
3496
RDKit 2D
3497
3498
16 18 0 0 0 0 0 0 0 0999 V2000
3499
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3500
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3501
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3502
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3503
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3504
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3505
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3506
5.1981 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3507
6.2364 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3508
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3509
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3510
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3511
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3512
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3513
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3514
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3515
1 2 2 0
3516
2 3 1 0
3517
3 4 2 0
3518
4 5 1 0
3519
5 6 2 0
3520
6 7 1 0
3521
7 8 1 0
3522
8 9 1 0
3523
7 10 2 0
3524
10 11 1 0
3525
11 12 2 0
3526
12 5 1 0
3527
12 13 1 0
3528
13 14 2 0
3529
14 3 1 0
3530
14 15 1 0
3531
15 16 2 0
3532
16 1 1 0
3533
M END
3534
> <ID> (83)
3535
106
3536
3537
> <NAME> (83)
3538
2-ethylanthracene
3539
3540
> <SOL> (83)
3541
-6.89
3542
3543
> <SOL_classification> (83)
3544
(A) low
3545
3546
> <smiles> (83)
3547
c1cc2cc3cc(CC)ccc3cc2cc1
3548
3549
$$$$
3550
benzo(b)fluoranthene
3551
RDKit 2D
3552
3553
20 24 0 0 0 0 0 0 0 0999 V2000
3554
2.3700 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3555
3.7600 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3556
4.8800 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3557
4.6300 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3558
3.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3559
2.1200 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3560
0.7400 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3561
-0.3600 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3562
-2.0200 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3563
-3.1100 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3564
-4.7600 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3565
-5.3500 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3566
-4.2800 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3567
-2.6100 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3568
-1.2400 1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3569
-0.1300 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3570
1.2500 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3571
1.4900 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3572
0.3600 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3573
-0.9900 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3574
1 2 2 0
3575
2 3 1 0
3576
3 4 2 0
3577
4 5 1 0
3578
5 6 2 0
3579
6 1 1 0
3580
6 7 1 0
3581
7 8 2 0
3582
8 9 1 0
3583
9 10 2 0
3584
10 11 1 0
3585
11 12 2 0
3586
12 13 1 0
3587
13 14 2 0
3588
14 9 1 0
3589
14 15 1 0
3590
15 16 1 0
3591
16 8 1 0
3592
16 17 2 0
3593
17 1 1 0
3594
17 18 1 0
3595
18 19 2 0
3596
19 20 1 0
3597
20 15 2 0
3598
M END
3599
> <ID> (84)
3600
107
3601
3602
> <NAME> (84)
3603
benzo(b)fluoranthene
3604
3605
> <SOL> (84)
3606
-8.23
3607
3608
> <SOL_classification> (84)
3609
(A) low
3610
3611
> <smiles> (84)
3612
c12ccccc1cc3c4ccccc4c5c3c2ccc5
3613
3614
$$$$
3615
benzo(j)fluoranthene
3616
RDKit 2D
3617
3618
20 24 0 0 0 0 0 0 0 0999 V2000
3619
-4.4400 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3620
-3.1700 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3621
-1.9000 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3622
-1.9000 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3623
-3.1700 -0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3624
-4.4400 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3625
-3.1700 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3626
-1.9000 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3627
-0.6300 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3628
1.9000 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3629
3.1700 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3630
4.4400 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3631
4.4400 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3632
3.1700 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3633
3.1700 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3634
1.9000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3635
0.6300 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3636
0.6300 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3637
1.9000 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3638
-0.6300 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3639
1 2 2 0
3640
2 3 1 0
3641
3 4 2 0
3642
4 5 1 0
3643
5 6 2 0
3644
6 1 1 0
3645
5 7 1 0
3646
7 8 2 0
3647
8 9 1 0
3648
9 10 1 0
3649
10 11 1 0
3650
11 12 2 0
3651
12 13 1 0
3652
13 14 2 0
3653
14 15 1 0
3654
15 16 2 0
3655
16 17 1 0
3656
17 18 2 0
3657
18 19 1 0
3658
19 10 2 0
3659
19 14 1 0
3660
18 20 1 0
3661
20 4 1 0
3662
20 9 2 0
3663
M END
3664
> <ID> (85)
3665
108
3666
3667
> <NAME> (85)
3668
benzo(j)fluoranthene
3669
3670
> <SOL> (85)
3671
-8
3672
3673
> <SOL_classification> (85)
3674
(A) low
3675
3676
> <smiles> (85)
3677
c1ccc4c(c1)ccc5c2cccc3cccc(c23)c45
3678
3679
$$$$
3680
benzo(k)fluoranthene
3681
RDKit 2D
3682
3683
20 24 0 0 0 0 0 0 0 0999 V2000
3684
-5.2400 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3685
-5.2400 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3686
-4.0100 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3687
-2.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3688
-1.6200 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3689
-0.4200 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3690
-0.4400 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3691
-1.6400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3692
-2.8200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3693
-4.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3694
0.9300 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3695
1.6300 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3696
3.0300 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3697
3.7200 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3698
3.0200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3699
3.7100 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3700
2.9900 -2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3701
1.6100 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3702
0.9200 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3703
1.6200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3704
1 2 2 0
3705
2 3 1 0
3706
3 4 2 0
3707
4 5 1 0
3708
5 6 2 0
3709
6 7 1 0
3710
7 8 2 0
3711
8 9 1 0
3712
9 4 1 0
3713
9 10 2 0
3714
10 1 1 0
3715
7 11 1 0
3716
11 12 2 0
3717
12 13 1 0
3718
13 14 2 0
3719
14 15 1 0
3720
15 16 1 0
3721
16 17 2 0
3722
17 18 1 0
3723
18 19 2 0
3724
19 6 1 0
3725
19 20 1 0
3726
20 11 1 0
3727
20 15 2 0
3728
M END
3729
> <ID> (86)
3730
109
3731
3732
> <NAME> (86)
3733
benzo(k)fluoranthene
3734
3735
> <SOL> (86)
3736
-8.49
3737
3738
> <SOL_classification> (86)
3739
(A) low
3740
3741
> <smiles> (86)
3742
c2ccc1cc3c(cc1c2)c4cccc5cccc3c45
3743
3744
$$$$
3745
dibenz(a,h)anthracene
3746
RDKit 2D
3747
3748
22 26 0 0 0 0 0 0 0 0999 V2000
3749
0.8800 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3750
1.5200 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3751
3.0600 0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3752
3.9700 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3753
3.3300 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3754
5.5100 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3755
6.1600 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3756
5.2600 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3757
3.7100 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3758
0.6300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3759
-0.8800 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3760
-1.5200 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3761
-3.0600 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3762
-3.9700 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3763
-3.3300 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3764
-5.5100 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3765
-6.1600 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3766
-5.2600 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3767
-3.7100 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3768
-1.7800 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3769
1.7800 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3770
-0.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3771
1 2 1 0
3772
2 3 2 0
3773
3 4 1 0
3774
4 5 2 0
3775
4 6 1 0
3776
6 7 2 0
3777
7 8 1 0
3778
3 9 1 0
3779
9 8 2 0
3780
2 10 1 0
3781
10 11 2 0
3782
11 12 1 0
3783
12 13 1 0
3784
13 14 2 0
3785
14 15 1 0
3786
14 16 1 0
3787
16 17 2 0
3788
17 18 1 0
3789
13 19 1 0
3790
19 18 2 0
3791
11 20 1 0
3792
20 15 2 0
3793
1 21 2 0
3794
21 5 1 0
3795
1 22 1 0
3796
22 12 2 0
3797
M END
3798
> <ID> (87)
3799
111
3800
3801
> <NAME> (87)
3802
dibenz(a,h)anthracene
3803
3804
> <SOL> (87)
3805
-8.66
3806
3807
> <SOL_classification> (87)
3808
(A) low
3809
3810
> <smiles> (87)
3811
c(c(c(c(c1)ccc2)c2)cc(c3c(c(c4)ccc5)c5)c4)(c1)c3
3812
3813
$$$$
3814
iodomethane
3815
RDKit 2D
3816
3817
2 1 0 0 0 0 0 0 0 0999 V2000
3818
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3819
1.3000 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
3820
1 2 1 0
3821
M END
3822
> <ID> (88)
3823
112
3824
3825
> <NAME> (88)
3826
iodomethane
3827
3828
> <SOL> (88)
3829
-1
3830
3831
> <SOL_classification> (88)
3832
(B) medium
3833
3834
> <smiles> (88)
3835
CI
3836
3837
$$$$
3838
dichloromethane
3839
RDKit 2D
3840
3841
3 2 0 0 0 0 0 0 0 0999 V2000
3842
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3843
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3844
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3845
1 2 1 0
3846
2 3 1 0
3847
M END
3848
> <ID> (89)
3849
113
3850
3851
> <NAME> (89)
3852
dichloromethane
3853
3854
> <SOL> (89)
3855
-0.63
3856
3857
> <SOL_classification> (89)
3858
(C) high
3859
3860
> <smiles> (89)
3861
ClCCl
3862
3863
$$$$
3864
bromochloromethane
3865
RDKit 2D
3866
3867
3 2 0 0 0 0 0 0 0 0999 V2000
3868
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3869
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3870
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3871
1 2 1 0
3872
2 3 1 0
3873
M END
3874
> <ID> (90)
3875
114
3876
3877
> <NAME> (90)
3878
bromochloromethane
3879
3880
> <SOL> (90)
3881
-0.89
3882
3883
> <SOL_classification> (90)
3884
(C) high
3885
3886
> <smiles> (90)
3887
BrCCl
3888
3889
$$$$
3890
chloroform
3891
RDKit 2D
3892
3893
4 3 0 0 0 0 0 0 0 0999 V2000
3894
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3895
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3896
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3897
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3898
1 2 1 0
3899
2 3 1 0
3900
2 4 1 0
3901
M END
3902
> <ID> (91)
3903
116
3904
3905
> <NAME> (91)
3906
chloroform
3907
3908
> <SOL> (91)
3909
-1.17
3910
3911
> <SOL_classification> (91)
3912
(B) medium
3913
3914
> <smiles> (91)
3915
ClC(Cl)Cl
3916
3917
$$$$
3918
bromodichloromethane
3919
RDKit 2D
3920
3921
4 3 0 0 0 0 0 0 0 0999 V2000
3922
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3923
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3924
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3925
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3926
1 2 1 0
3927
2 3 1 0
3928
2 4 1 0
3929
M END
3930
> <ID> (92)
3931
117
3932
3933
> <NAME> (92)
3934
bromodichloromethane
3935
3936
> <SOL> (92)
3937
-1.54
3938
3939
> <SOL_classification> (92)
3940
(B) medium
3941
3942
> <smiles> (92)
3943
ClC(Br)Cl
3944
3945
$$$$
3946
chlorodibromomethane
3947
RDKit 2D
3948
3949
4 3 0 0 0 0 0 0 0 0999 V2000
3950
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3951
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3952
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3953
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3954
1 2 1 0
3955
2 3 1 0
3956
2 4 1 0
3957
M END
3958
> <ID> (93)
3959
118
3960
3961
> <NAME> (93)
3962
chlorodibromomethane
3963
3964
> <SOL> (93)
3965
-1.9
3966
3967
> <SOL_classification> (93)
3968
(B) medium
3969
3970
> <smiles> (93)
3971
ClC(Br)Br
3972
3973
$$$$
3974
bromoform
3975
RDKit 2D
3976
3977
4 3 0 0 0 0 0 0 0 0999 V2000
3978
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3979
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3980
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3981
1.3000 1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3982
1 2 1 0
3983
2 3 1 0
3984
2 4 1 0
3985
M END
3986
> <ID> (94)
3987
119
3988
3989
> <NAME> (94)
3990
bromoform
3991
3992
> <SOL> (94)
3993
-1.91
3994
3995
> <SOL_classification> (94)
3996
(B) medium
3997
3998
> <smiles> (94)
3999
BrC(Br)Br
4000
4001
$$$$
4002
tetrabromomethane
4003
RDKit 2D
4004
4005
5 4 0 0 0 0 0 0 0 0999 V2000
4006
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4007
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4008
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4009
1.3000 1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4010
1.3000 -0.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4011
1 2 1 0
4012
2 3 1 0
4013
2 4 1 0
4014
2 5 1 0
4015
M END
4016
> <ID> (95)
4017
121
4018
4019
> <NAME> (95)
4020
tetrabromomethane
4021
4022
> <SOL> (95)
4023
-3.14
4024
4025
> <SOL_classification> (95)
4026
(A) low
4027
4028
> <smiles> (95)
4029
BrC(Br)(Br)Br
4030
4031
$$$$
4032
bromoethane
4033
RDKit 2D
4034
4035
3 2 0 0 0 0 0 0 0 0999 V2000
4036
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4037
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4038
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4039
1 2 1 0
4040
2 3 1 0
4041
M END
4042
> <ID> (96)
4043
122
4044
4045
> <NAME> (96)
4046
bromoethane
4047
4048
> <SOL> (96)
4049
-1.09
4050
4051
> <SOL_classification> (96)
4052
(B) medium
4053
4054
> <smiles> (96)
4055
CCBr
4056
4057
$$$$
4058
iodoethane
4059
RDKit 2D
4060
4061
3 2 0 0 0 0 0 0 0 0999 V2000
4062
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4063
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4064
2.3394 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
4065
1 2 1 0
4066
2 3 1 0
4067
M END
4068
> <ID> (97)
4069
123
4070
4071
> <NAME> (97)
4072
iodoethane
4073
4074
> <SOL> (97)
4075
-1.6
4076
4077
> <SOL_classification> (97)
4078
(B) medium
4079
4080
> <smiles> (97)
4081
CCI
4082
4083
$$$$
4084
1,1-dichloroethane
4085
RDKit 2D
4086
4087
4 3 0 0 0 0 0 0 0 0999 V2000
4088
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4089
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4090
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4091
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4092
1 2 1 0
4093
2 3 1 0
4094
2 4 1 0
4095
M END
4096
> <ID> (98)
4097
124
4098
4099
> <NAME> (98)
4100
1,1-dichloroethane
4101
4102
> <SOL> (98)
4103
-1.29
4104
4105
> <SOL_classification> (98)
4106
(B) medium
4107
4108
> <smiles> (98)
4109
ClC(Cl)C
4110
4111
$$$$
4112
1-chloro-2-bromoethane
4113
RDKit 2D
4114
4115
4 3 0 0 0 0 0 0 0 0999 V2000
4116
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4117
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4118
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4119
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4120
1 2 1 0
4121
2 3 1 0
4122
3 4 1 0
4123
M END
4124
> <ID> (99)
4125
126
4126
4127
> <NAME> (99)
4128
1-chloro-2-bromoethane
4129
4130
> <SOL> (99)
4131
-1.32
4132
4133
> <SOL_classification> (99)
4134
(B) medium
4135
4136
> <smiles> (99)
4137
ClCCBr
4138
4139
$$$$
4140
1,2-dibromoethane
4141
RDKit 2D
4142
4143
4 3 0 0 0 0 0 0 0 0999 V2000
4144
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4145
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4146
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4147
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4148
1 2 1 0
4149
2 3 1 0
4150
3 4 1 0
4151
M END
4152
> <ID> (100)
4153
127
4154
4155
> <NAME> (100)
4156
1,2-dibromoethane
4157
4158
> <SOL> (100)
4159
-1.68
4160
4161
> <SOL_classification> (100)
4162
(B) medium
4163
4164
> <smiles> (100)
4165
BrCCBr
4166
4167
$$$$
4168
1,1,1-trichloroethane
4169
RDKit 2D
4170
4171
5 4 0 0 0 0 0 0 0 0999 V2000
4172
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4173
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4174
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4175
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4176
1.3000 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4177
1 2 1 0
4178
2 3 1 0
4179
2 4 1 0
4180
2 5 1 0
4181
M END
4182
> <ID> (101)
4183
128
4184
4185
> <NAME> (101)
4186
1,1,1-trichloroethane
4187
4188
> <SOL> (101)
4189
-2
4190
4191
> <SOL_classification> (101)
4192
(B) medium
4193
4194
> <smiles> (101)
4195
ClC(Cl)(Cl)C
4196
4197
$$$$
4198
1,1,2-trichloroethane
4199
RDKit 2D
4200
4201
5 4 0 0 0 0 0 0 0 0999 V2000
4202
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4203
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4204
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4205
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4206
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4207
1 2 1 0
4208
2 3 1 0
4209
2 4 1 0
4210
4 5 1 0
4211
M END
4212
> <ID> (102)
4213
129
4214
4215
> <NAME> (102)
4216
1,1,2-trichloroethane
4217
4218
> <SOL> (102)
4219
-1.48
4220
4221
> <SOL_classification> (102)
4222
(B) medium
4223
4224
> <smiles> (102)
4225
ClC(Cl)CCl
4226
4227
$$$$
4228
1,1,1,2-tetrachloroethane
4229
RDKit 2D
4230
4231
6 5 0 0 0 0 0 0 0 0999 V2000
4232
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4233
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4234
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4235
0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4236
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4237
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4238
1 2 1 0
4239
2 3 1 0
4240
2 4 1 0
4241
2 5 1 0
4242
5 6 1 0
4243
M END
4244
> <ID> (103)
4245
131
4246
4247
> <NAME> (103)
4248
1,1,1,2-tetrachloroethane
4249
4250
> <SOL> (103)
4251
-2.18
4252
4253
> <SOL_classification> (103)
4254
(B) medium
4255
4256
> <smiles> (103)
4257
ClC(Cl)(Cl)CCl
4258
4259
$$$$
4260
pentachloroethane
4261
RDKit 2D
4262
4263
7 6 0 0 0 0 0 0 0 0999 V2000
4264
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4265
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4266
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4267
0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4268
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4269
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4270
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4271
1 2 1 0
4272
2 3 1 0
4273
2 4 1 0
4274
2 5 1 0
4275
5 6 1 0
4276
5 7 1 0
4277
M END
4278
> <ID> (104)
4279
132
4280
4281
> <NAME> (104)
4282
pentachloroethane
4283
4284
> <SOL> (104)
4285
-2.6
4286
4287
> <SOL_classification> (104)
4288
(B) medium
4289
4290
> <smiles> (104)
4291
ClC(Cl)(Cl)C(Cl)Cl
4292
4293
$$$$
4294
1,1,2-trichlorotrifluoroethane
4295
RDKit 2D
4296
4297
8 7 0 0 0 0 0 0 0 0999 V2000
4298
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4299
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4300
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4301
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4302
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4303
2.6000 -1.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4304
3.6391 -0.6002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4305
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4306
1 2 1 0
4307
2 3 1 0
4308
2 4 1 0
4309
2 5 1 0
4310
5 6 1 0
4311
5 7 1 0
4312
5 8 1 0
4313
M END
4314
> <ID> (105)
4315
133
4316
4317
> <NAME> (105)
4318
1,1,2-trichlorotrifluoroethane
4319
4320
> <SOL> (105)
4321
-3.04
4322
4323
> <SOL_classification> (105)
4324
(A) low
4325
4326
> <smiles> (105)
4327
ClC(Cl)(F)C(F)(F)Cl
4328
4329
$$$$
4330
hexachloroethane
4331
RDKit 2D
4332
4333
8 7 0 0 0 0 0 0 0 0999 V2000
4334
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4335
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4336
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4337
0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4338
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4339
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4340
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4341
3.6391 -0.6002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4342
1 2 1 0
4343
2 3 1 0
4344
2 4 1 0
4345
2 5 1 0
4346
5 6 1 0
4347
5 7 1 0
4348
5 8 1 0
4349
M END
4350
> <ID> (106)
4351
134
4352
4353
> <NAME> (106)
4354
hexachloroethane
4355
4356
> <SOL> (106)
4357
-3.67
4358
4359
> <SOL_classification> (106)
4360
(A) low
4361
4362
> <smiles> (106)
4363
ClC(Cl)(Cl)C(Cl)(Cl)Cl
4364
4365
$$$$
4366
2-chloropropane
4367
RDKit 2D
4368
4369
4 3 0 0 0 0 0 0 0 0999 V2000
4370
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4371
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4372
2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4373
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4374
1 2 1 0
4375
2 3 1 0
4376
2 4 1 0
4377
M END
4378
> <ID> (107)
4379
136
4380
4381
> <NAME> (107)
4382
2-chloropropane
4383
4384
> <SOL> (107)
4385
-1.41
4386
4387
> <SOL_classification> (107)
4388
(B) medium
4389
4390
> <smiles> (107)
4391
CC(Cl)C
4392
4393
$$$$
4394
1-bromopropane
4395
RDKit 2D
4396
4397
4 3 0 0 0 0 0 0 0 0999 V2000
4398
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4399
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4400
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4401
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4402
1 2 1 0
4403
2 3 1 0
4404
3 4 1 0
4405
M END
4406
> <ID> (108)
4407
137
4408
4409
> <NAME> (108)
4410
1-bromopropane
4411
4412
> <SOL> (108)
4413
-1.73
4414
4415
> <SOL_classification> (108)
4416
(B) medium
4417
4418
> <smiles> (108)
4419
CCCBr
4420
4421
$$$$
4422
2-bromopropane
4423
RDKit 2D
4424
4425
4 3 0 0 0 0 0 0 0 0999 V2000
4426
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4427
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4428
2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4429
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4430
1 2 1 0
4431
2 3 1 0
4432
2 4 1 0
4433
M END
4434
> <ID> (109)
4435
138
4436
4437
> <NAME> (109)
4438
2-bromopropane
4439
4440
> <SOL> (109)
4441
-1.59
4442
4443
> <SOL_classification> (109)
4444
(B) medium
4445
4446
> <smiles> (109)
4447
CC(Br)C
4448
4449
$$$$
4450
1-iodopropane
4451
RDKit 2D
4452
4453
4 3 0 0 0 0 0 0 0 0999 V2000
4454
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4455
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4456
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4457
3.6394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
4458
1 2 1 0
4459
2 3 1 0
4460
3 4 1 0
4461
M END
4462
> <ID> (110)
4463
139
4464
4465
> <NAME> (110)
4466
1-iodopropane
4467
4468
> <SOL> (110)
4469
-2.29
4470
4471
> <SOL_classification> (110)
4472
(B) medium
4473
4474
> <smiles> (110)
4475
CCCI
4476
4477
$$$$
4478
1,3-dichloropropane
4479
RDKit 2D
4480
4481
5 4 0 0 0 0 0 0 0 0999 V2000
4482
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4483
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4484
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4485
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4486
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4487
1 2 1 0
4488
2 3 1 0
4489
3 4 1 0
4490
4 5 1 0
4491
M END
4492
> <ID> (111)
4493
141
4494
4495
> <NAME> (111)
4496
1,3-dichloropropane
4497
4498
> <SOL> (111)
4499
-1.62
4500
4501
> <SOL_classification> (111)
4502
(B) medium
4503
4504
> <smiles> (111)
4505
ClCCCCl
4506
4507
$$$$
4508
1,2-dichloropropane
4509
RDKit 2D
4510
4511
5 4 0 0 0 0 0 0 0 0999 V2000
4512
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4513
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4514
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4515
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4516
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4517
1 2 1 0
4518
2 3 1 0
4519
3 4 1 0
4520
3 5 1 0
4521
M END
4522
> <ID> (112)
4523
142
4524
4525
> <NAME> (112)
4526
1,2-dichloropropane
4527
4528
> <SOL> (112)
4529
-1.6
4530
4531
> <SOL_classification> (112)
4532
(B) medium
4533
4534
> <smiles> (112)
4535
ClCC(Cl)C
4536
4537
$$$$
4538
1-bromo-3-chloropropane
4539
RDKit 2D
4540
4541
5 4 0 0 0 0 0 0 0 0999 V2000
4542
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4543
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4544
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4545
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4546
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4547
1 2 1 0
4548
2 3 1 0
4549
3 4 1 0
4550
4 5 1 0
4551
M END
4552
> <ID> (113)
4553
143
4554
4555
> <NAME> (113)
4556
1-bromo-3-chloropropane
4557
4558
> <SOL> (113)
4559
-1.85
4560
4561
> <SOL_classification> (113)
4562
(B) medium
4563
4564
> <smiles> (113)
4565
BrCCCCl
4566
4567
$$$$
4568
1,3-dibromopropane
4569
RDKit 2D
4570
4571
5 4 0 0 0 0 0 0 0 0999 V2000
4572
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4573
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4574
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4575
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4576
4.9394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4577
1 2 1 0
4578
2 3 1 0
4579
3 4 1 0
4580
4 5 1 0
4581
M END
4582
> <ID> (114)
4583
144
4584
4585
> <NAME> (114)
4586
1,3-dibromopropane
4587
4588
> <SOL> (114)
4589
-2.08
4590
4591
> <SOL_classification> (114)
4592
(B) medium
4593
4594
> <smiles> (114)
4595
BrCCCBr
4596
4597
$$$$
4598
1,2-dibromo-3-chloropropane
4599
RDKit 2D
4600
4601
6 5 0 0 0 0 0 0 0 0999 V2000
4602
0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4603
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4604
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4605
2.6000 -1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4606
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4607
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4608
1 2 1 0
4609
2 3 1 0
4610
3 4 1 0
4611
3 5 1 0
4612
5 6 1 0
4613
M END
4614
> <ID> (115)
4615
146
4616
4617
> <NAME> (115)
4618
1,2-dibromo-3-chloropropane
4619
4620
> <SOL> (115)
4621
-2.38
4622
4623
> <SOL_classification> (115)
4624
(B) medium
4625
4626
> <smiles> (115)
4627
BrCC(Br)CCl
4628
4629
$$$$
4630
1,2,3-trichloropropane
4631
RDKit 2D
4632
4633
6 5 0 0 0 0 0 0 0 0999 V2000
4634
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4635
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4636
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4637
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4638
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4639
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4640
1 2 1 0
4641
2 3 1 0
4642
3 4 1 0
4643
3 5 1 0
4644
5 6 1 0
4645
M END
4646
> <ID> (116)
4647
147
4648
4649
> <NAME> (116)
4650
1,2,3-trichloropropane
4651
4652
> <SOL> (116)
4653
-1.92
4654
4655
> <SOL_classification> (116)
4656
(B) medium
4657
4658
> <smiles> (116)
4659
ClCC(Cl)CCl
4660
4661
$$$$
4662
1-chlorobutane
4663
RDKit 2D
4664
4665
5 4 0 0 0 0 0 0 0 0999 V2000
4666
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4667
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4668
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4669
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4670
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4671
1 2 1 0
4672
2 3 1 0
4673
3 4 1 0
4674
4 5 1 0
4675
M END
4676
> <ID> (117)
4677
148
4678
4679
> <NAME> (117)
4680
1-chlorobutane
4681
4682
> <SOL> (117)
4683
-2.03
4684
4685
> <SOL_classification> (117)
4686
(B) medium
4687
4688
> <smiles> (117)
4689
CCCCCl
4690
4691
$$$$
4692
2-chlorobutane
4693
RDKit 2D
4694
4695
5 4 0 0 0 0 0 0 0 0999 V2000
4696
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4697
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4698
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4699
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4700
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4701
1 2 1 0
4702
2 3 1 0
4703
2 4 1 0
4704
4 5 1 0
4705
M END
4706
> <ID> (118)
4707
149
4708
4709
> <NAME> (118)
4710
2-chlorobutane
4711
4712
> <SOL> (118)
4713
-1.96
4714
4715
> <SOL_classification> (118)
4716
(B) medium
4717
4718
> <smiles> (118)
4719
CC(Cl)CC
4720
4721
$$$$
4722
1-iodobutane
4723
RDKit 2D
4724
4725
5 4 0 0 0 0 0 0 0 0999 V2000
4726
0.2606 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
4727
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4728
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4729
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4730
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4731
1 2 1 0
4732
2 3 1 0
4733
3 4 1 0
4734
4 5 1 0
4735
M END
4736
> <ID> (119)
4737
151
4738
4739
> <NAME> (119)
4740
1-iodobutane
4741
4742
> <SOL> (119)
4743
-2.96
4744
4745
> <SOL_classification> (119)
4746
(B) medium
4747
4748
> <smiles> (119)
4749
ICCCC
4750
4751
$$$$
4752
1-chloro-2-methylpropane
4753
RDKit 2D
4754
4755
5 4 0 0 0 0 0 0 0 0999 V2000
4756
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4757
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4758
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4759
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4760
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4761
1 2 1 0
4762
2 3 1 0
4763
2 4 1 0
4764
4 5 1 0
4765
M END
4766
> <ID> (120)
4767
152
4768
4769
> <NAME> (120)
4770
1-chloro-2-methylpropane
4771
4772
> <SOL> (120)
4773
-2
4774
4775
> <SOL_classification> (120)
4776
(B) medium
4777
4778
> <smiles> (120)
4779
CC(C)CCl
4780
4781
$$$$
4782
1-bromo-2-methylpropane
4783
RDKit 2D
4784
4785
5 4 0 0 0 0 0 0 0 0999 V2000
4786
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4787
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4788
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4789
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4790
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
4791
1 2 1 0
4792
2 3 1 0
4793
2 4 1 0
4794
4 5 1 0
4795
M END
4796
> <ID> (121)
4797
153
4798
4799
> <NAME> (121)
4800
1-bromo-2-methylpropane
4801
4802
> <SOL> (121)
4803
-2.43
4804
4805
> <SOL_classification> (121)
4806
(B) medium
4807
4808
> <smiles> (121)
4809
CC(C)CBr
4810
4811
$$$$
4812
1,1-dichlorobutane
4813
RDKit 2D
4814
4815
6 5 0 0 0 0 0 0 0 0999 V2000
4816
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4817
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4818
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4819
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4820
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4821
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4822
1 2 1 0
4823
2 3 1 0
4824
2 4 1 0
4825
4 5 1 0
4826
5 6 1 0
4827
M END
4828
> <ID> (122)
4829
154
4830
4831
> <NAME> (122)
4832
1,1-dichlorobutane
4833
4834
> <SOL> (122)
4835
-2.4
4836
4837
> <SOL_classification> (122)
4838
(B) medium
4839
4840
> <smiles> (122)
4841
ClC(Cl)CCC
4842
4843
$$$$
4844
1-chloropentane
4845
RDKit 2D
4846
4847
6 5 0 0 0 0 0 0 0 0999 V2000
4848
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4849
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4850
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4851
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4852
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4853
6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4854
1 2 1 0
4855
2 3 1 0
4856
3 4 1 0
4857
4 5 1 0
4858
5 6 1 0
4859
M END
4860
> <ID> (123)
4861
156
4862
4863
> <NAME> (123)
4864
1-chloropentane
4865
4866
> <SOL> (123)
4867
-2.73
4868
4869
> <SOL_classification> (123)
4870
(B) medium
4871
4872
> <smiles> (123)
4873
CCCCCCl
4874
4875
$$$$
4876
2-chloropentane
4877
RDKit 2D
4878
4879
6 5 0 0 0 0 0 0 0 0999 V2000
4880
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4881
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4882
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4883
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4884
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4885
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4886
1 2 1 0
4887
2 3 1 0
4888
2 4 1 0
4889
4 5 1 0
4890
5 6 1 0
4891
M END
4892
> <ID> (124)
4893
157
4894
4895
> <NAME> (124)
4896
2-chloropentane
4897
4898
> <SOL> (124)
4899
-2.63
4900
4901
> <SOL_classification> (124)
4902
(B) medium
4903
4904
> <smiles> (124)
4905
CC(Cl)CCC
4906
4907
$$$$
4908
3-chloropentane
4909
RDKit 2D
4910
4911
6 5 0 0 0 0 0 0 0 0999 V2000
4912
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4913
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4914
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4915
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4916
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4917
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4918
1 2 1 0
4919
2 3 1 0
4920
3 4 1 0
4921
3 5 1 0
4922
5 6 1 0
4923
M END
4924
> <ID> (125)
4925
158
4926
4927
> <NAME> (125)
4928
3-chloropentane
4929
4930
> <SOL> (125)
4931
-2.63
4932
4933
> <SOL_classification> (125)
4934
(B) medium
4935
4936
> <smiles> (125)
4937
CCC(Cl)CC
4938
4939
$$$$
4940
2-chloro-2-methylbutane
4941
RDKit 2D
4942
4943
6 5 0 0 0 0 0 0 0 0999 V2000
4944
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4945
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4946
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4947
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4948
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4949
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4950
1 2 1 0
4951
2 3 1 0
4952
2 4 1 0
4953
2 5 1 0
4954
5 6 1 0
4955
M END
4956
> <ID> (126)
4957
159
4958
4959
> <NAME> (126)
4960
2-chloro-2-methylbutane
4961
4962
> <SOL> (126)
4963
-2.51
4964
4965
> <SOL_classification> (126)
4966
(B) medium
4967
4968
> <smiles> (126)
4969
CC(C)(Cl)CC
4970
4971
$$$$
4972
2,3-dichloro-2-methylbutane
4973
RDKit 2D
4974
4975
7 6 0 0 0 0 0 0 0 0999 V2000
4976
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4977
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4978
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4979
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4980
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4981
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4982
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4983
1 2 1 0
4984
2 3 1 0
4985
2 4 1 0
4986
2 5 1 0
4987
5 6 1 0
4988
5 7 1 0
4989
M END
4990
> <ID> (127)
4991
161
4992
4993
> <NAME> (127)
4994
2,3-dichloro-2-methylbutane
4995
4996
> <SOL> (127)
4997
-2.69
4998
4999
> <SOL_classification> (127)
5000
(B) medium
5001
5002
> <smiles> (127)
5003
CC(C)(Cl)C(Cl)C
5004
5005
$$$$
5006
1-chlorohexane
5007
RDKit 2D
5008
5009
7 6 0 0 0 0 0 0 0 0999 V2000
5010
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5011
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5012
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5013
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5014
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5015
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5016
7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5017
1 2 1 0
5018
2 3 1 0
5019
3 4 1 0
5020
4 5 1 0
5021
5 6 1 0
5022
6 7 1 0
5023
M END
5024
> <ID> (128)
5025
162
5026
5027
> <NAME> (128)
5028
1-chlorohexane
5029
5030
> <SOL> (128)
5031
-3.12
5032
5033
> <SOL_classification> (128)
5034
(A) low
5035
5036
> <smiles> (128)
5037
CCCCCCCl
5038
5039
$$$$
5040
1-bromopentane
5041
RDKit 2D
5042
5043
6 5 0 0 0 0 0 0 0 0999 V2000
5044
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5045
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5046
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5047
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5048
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5049
6.2394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5050
1 2 1 0
5051
2 3 1 0
5052
3 4 1 0
5053
4 5 1 0
5054
5 6 1 0
5055
M END
5056
> <ID> (129)
5057
163
5058
5059
> <NAME> (129)
5060
1-bromopentane
5061
5062
> <SOL> (129)
5063
-3.07
5064
5065
> <SOL_classification> (129)
5066
(A) low
5067
5068
> <smiles> (129)
5069
CCCCCBr
5070
5071
$$$$
5072
1-bromohexane
5073
RDKit 2D
5074
5075
7 6 0 0 0 0 0 0 0 0999 V2000
5076
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5077
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5078
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5079
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5080
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5081
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5082
7.5394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5083
1 2 1 0
5084
2 3 1 0
5085
3 4 1 0
5086
4 5 1 0
5087
5 6 1 0
5088
6 7 1 0
5089
M END
5090
> <ID> (130)
5091
164
5092
5093
> <NAME> (130)
5094
1-bromohexane
5095
5096
> <SOL> (130)
5097
-3.81
5098
5099
> <SOL_classification> (130)
5100
(A) low
5101
5102
> <smiles> (130)
5103
CCCCCCBr
5104
5105
$$$$
5106
bromocyclohexane
5107
RDKit 2D
5108
5109
7 7 0 0 0 0 0 0 0 0999 V2000
5110
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5111
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5112
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5113
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5114
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5115
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5116
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5117
1 2 1 0
5118
2 3 1 0
5119
3 4 1 0
5120
4 5 1 0
5121
5 6 1 0
5122
6 1 1 0
5123
6 7 1 0
5124
M END
5125
> <ID> (131)
5126
166
5127
5128
> <NAME> (131)
5129
bromocyclohexane
5130
5131
> <SOL> (131)
5132
-2.3
5133
5134
> <SOL_classification> (131)
5135
(B) medium
5136
5137
> <smiles> (131)
5138
C1CCCCC1Br
5139
5140
$$$$
5141
halothane
5142
RDKit 2D
5143
5144
7 6 0 0 0 0 0 0 0 0999 V2000
5145
0.2606 0.1503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5146
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5147
1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5148
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5149
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5150
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5151
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5152
1 2 1 0
5153
2 3 1 0
5154
2 4 1 0
5155
2 5 1 0
5156
5 6 1 0
5157
5 7 1 0
5158
M END
5159
> <ID> (132)
5160
167
5161
5162
> <NAME> (132)
5163
halothane
5164
5165
> <SOL> (132)
5166
-1.71
5167
5168
> <SOL_classification> (132)
5169
(B) medium
5170
5171
> <smiles> (132)
5172
FC(F)(F)C(Cl)Br
5173
5174
$$$$
5175
1,2-dichlorotetrafluoroethane
5176
RDKit 2D
5177
5178
8 7 0 0 0 0 0 0 0 0999 V2000
5179
2.6000 -1.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5180
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5181
3.6391 -0.6002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5182
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5183
1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5184
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5185
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5186
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5187
1 2 1 0
5188
2 3 1 0
5189
2 4 1 0
5190
4 5 1 0
5191
4 6 1 0
5192
4 7 1 0
5193
2 8 1 0
5194
M END
5195
> <ID> (133)
5196
168
5197
5198
> <NAME> (133)
5199
1,2-dichlorotetrafluoroethane
5200
5201
> <SOL> (133)
5202
-3.12
5203
5204
> <SOL_classification> (133)
5205
(A) low
5206
5207
> <smiles> (133)
5208
FC(F)(C(F)(F)Cl)Cl
5209
5210
$$$$
5211
gamma-hexachlorocyclohexane
5212
RDKit 2D
5213
5214
12 12 0 0 0 0 0 0 0 0999 V2000
5215
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5216
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5217
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5218
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5219
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5220
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5221
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5222
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5223
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5224
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5225
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5226
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5227
1 2 1 0
5228
2 3 1 0
5229
3 4 1 0
5230
4 5 1 0
5231
5 6 1 0
5232
4 7 1 0
5233
3 8 1 0
5234
2 9 1 0
5235
1 10 1 0
5236
10 5 1 0
5237
10 11 1 0
5238
1 12 1 0
5239
M END
5240
> <ID> (134)
5241
169
5242
5243
> <NAME> (134)
5244
gamma-hexachlorocyclohexane
5245
5246
> <SOL> (134)
5247
-4.59
5248
5249
> <SOL_classification> (134)
5250
(A) low
5251
5252
> <smiles> (134)
5253
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl
5254
5255
$$$$
5256
1-chloroheptane
5257
RDKit 2D
5258
5259
8 7 0 0 0 0 0 0 0 0999 V2000
5260
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5261
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5262
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5263
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5264
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5265
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5266
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5267
8.8394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5268
1 2 1 0
5269
2 3 1 0
5270
3 4 1 0
5271
4 5 1 0
5272
5 6 1 0
5273
6 7 1 0
5274
7 8 1 0
5275
M END
5276
> <ID> (135)
5277
172
5278
5279
> <NAME> (135)
5280
1-chloroheptane
5281
5282
> <SOL> (135)
5283
-3.99
5284
5285
> <SOL_classification> (135)
5286
(A) low
5287
5288
> <smiles> (135)
5289
CCCCCCCCl
5290
5291
$$$$
5292
1-iodoheptane
5293
RDKit 2D
5294
5295
8 7 0 0 0 0 0 0 0 0999 V2000
5296
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5297
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5298
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5299
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5300
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5301
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5302
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5303
8.8394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
5304
1 2 1 0
5305
2 3 1 0
5306
3 4 1 0
5307
4 5 1 0
5308
5 6 1 0
5309
6 7 1 0
5310
7 8 1 0
5311
M END
5312
> <ID> (136)
5313
173
5314
5315
> <NAME> (136)
5316
1-iodoheptane
5317
5318
> <SOL> (136)
5319
-4.81
5320
5321
> <SOL_classification> (136)
5322
(A) low
5323
5324
> <smiles> (136)
5325
CCCCCCCI
5326
5327
$$$$
5328
1,1-dichloroethylene
5329
RDKit 2D
5330
5331
4 3 0 0 0 0 0 0 0 0999 V2000
5332
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5333
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5334
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5335
2.3394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5336
1 2 1 0
5337
2 3 1 0
5338
2 4 2 0
5339
M END
5340
> <ID> (137)
5341
174
5342
5343
> <NAME> (137)
5344
1,1-dichloroethylene
5345
5346
> <SOL> (137)
5347
-1.64
5348
5349
> <SOL_classification> (137)
5350
(B) medium
5351
5352
> <smiles> (137)
5353
ClC(Cl)=C
5354
5355
$$$$
5356
1,2-dichloroethylene
5357
RDKit 2D
5358
5359
4 3 0 0 0 0 0 0 0 0999 V2000
5360
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5361
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5362
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5363
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5364
1 2 1 0
5365
2 3 2 3
5366
3 4 1 0
5367
M END
5368
> <ID> (138)
5369
175
5370
5371
> <NAME> (138)
5372
1,2-dichloroethylene
5373
5374
> <SOL> (138)
5375
-1.3
5376
5377
> <SOL_classification> (138)
5378
(B) medium
5379
5380
> <smiles> (138)
5381
ClC=CCl
5382
5383
$$$$
5384
1,2-diiodoethylene
5385
RDKit 2D
5386
5387
4 3 0 0 0 0 0 0 0 0999 V2000
5388
0.2606 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
5389
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5390
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5391
3.6394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
5392
1 2 1 0
5393
2 3 2 3
5394
3 4 1 0
5395
M END
5396
> <ID> (139)
5397
177
5398
5399
> <NAME> (139)
5400
1,2-diiodoethylene
5401
5402
> <SOL> (139)
5403
-3.22
5404
5405
> <SOL_classification> (139)
5406
(A) low
5407
5408
> <smiles> (139)
5409
IC=CI
5410
5411
$$$$
5412
trichloroethylene
5413
RDKit 2D
5414
5415
5 4 0 0 0 0 0 0 0 0999 V2000
5416
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5417
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5418
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5419
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5420
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5421
1 2 1 0
5422
2 3 2 3
5423
3 4 1 0
5424
3 5 1 0
5425
M END
5426
> <ID> (140)
5427
178
5428
5429
> <NAME> (140)
5430
trichloroethylene
5431
5432
> <SOL> (140)
5433
-1.96
5434
5435
> <SOL_classification> (140)
5436
(B) medium
5437
5438
> <smiles> (140)
5439
ClC=C(Cl)Cl
5440
5441
$$$$
5442
tetrachloroethylene
5443
RDKit 2D
5444
5445
6 5 0 0 0 0 0 0 0 0999 V2000
5446
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5447
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5448
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5449
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5450
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5451
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5452
1 2 1 0
5453
2 3 1 0
5454
2 4 2 3
5455
4 5 1 0
5456
4 6 1 0
5457
M END
5458
> <ID> (141)
5459
179
5460
5461
> <NAME> (141)
5462
tetrachloroethylene
5463
5464
> <SOL> (141)
5465
-2.54
5466
5467
> <SOL_classification> (141)
5468
(B) medium
5469
5470
> <smiles> (141)
5471
ClC(Cl)=C(Cl)Cl
5472
5473
$$$$
5474
3-chloropropylene
5475
RDKit 2D
5476
5477
4 3 0 0 0 0 0 0 0 0999 V2000
5478
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5479
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5480
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5481
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5482
1 2 2 0
5483
2 3 1 0
5484
3 4 1 0
5485
M END
5486
> <ID> (142)
5487
180
5488
5489
> <NAME> (142)
5490
3-chloropropylene
5491
5492
> <SOL> (142)
5493
-1.36
5494
5495
> <SOL_classification> (142)
5496
(B) medium
5497
5498
> <smiles> (142)
5499
C=CCCl
5500
5501
$$$$
5502
heptachlor_epoxide
5503
RDKit 2D
5504
5505
18 21 0 0 0 0 0 0 0 0999 V2000
5506
2.0213 -2.7799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5507
2.0400 -1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5508
3.3500 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5509
4.0900 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5510
2.6300 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5511
1.2200 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5512
0.8400 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5513
-0.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5514
-1.2331 -1.0543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5515
-2.4700 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5516
-2.0200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5517
-3.2104 0.1514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5518
-0.2600 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5519
0.6369 1.3572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5520
-0.5100 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5521
-1.6484 2.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5522
0.2749 2.9277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5523
-3.6134 -1.1842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5524
1 2 1 0
5525
2 3 1 0
5526
3 4 1 0
5527
4 5 1 0
5528
5 3 1 0
5529
5 6 1 0
5530
6 7 1 0
5531
7 2 1 0
5532
7 8 1 0
5533
8 9 1 0
5534
8 10 1 0
5535
10 11 2 3
5536
11 12 1 0
5537
11 13 1 0
5538
13 6 1 0
5539
13 14 1 0
5540
13 15 1 0
5541
15 8 1 0
5542
15 16 1 0
5543
15 17 1 0
5544
10 18 1 0
5545
M END
5546
> <ID> (143)
5547
182
5548
5549
> <NAME> (143)
5550
heptachlor_epoxide
5551
5552
> <SOL> (143)
5553
-6.29
5554
5555
> <SOL_classification> (143)
5556
(A) low
5557
5558
> <smiles> (143)
5559
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl
5560
5561
$$$$
5562
aldrin
5563
RDKit 2D
5564
5565
18 21 0 0 0 0 0 0 0 0999 V2000
5566
4.3589 -0.3775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5567
3.1600 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5568
2.4600 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5569
2.8867 -2.4816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5570
0.5400 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5571
-0.1222 -1.5108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5572
-1.2700 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5573
-2.7000 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5574
-2.6000 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5575
-2.3500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5576
-4.0500 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5577
-4.5000 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5578
-0.8500 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5579
0.9400 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5580
1.4378 1.3319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5581
0.6700 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5582
-0.2349 2.4882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5583
1.7693 2.1813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5584
1 2 1 0
5585
2 3 2 3
5586
3 4 1 0
5587
3 5 1 0
5588
5 6 1 0
5589
5 7 1 0
5590
7 8 1 0
5591
8 9 1 0
5592
9 10 1 0
5593
10 11 1 0
5594
11 12 2 3
5595
12 8 1 0
5596
10 13 1 0
5597
13 7 1 0
5598
13 14 1 0
5599
14 2 1 0
5600
14 15 1 0
5601
14 16 1 0
5602
16 5 1 0
5603
16 17 1 0
5604
16 18 1 0
5605
M END
5606
> <ID> (144)
5607
183
5608
5609
> <NAME> (144)
5610
aldrin
5611
5612
> <SOL> (144)
5613
-7.33
5614
5615
> <SOL_classification> (144)
5616
(A) low
5617
5618
> <smiles> (144)
5619
ClC3=C(Cl)C4(Cl)C2C1CC(C=C1)C2C3(Cl)C4(Cl)Cl
5620
5621
$$$$
5622
endrin
5623
RDKit 2D
5624
5625
19 23 0 0 0 0 0 0 0 0999 V2000
5626
-3.9577 -1.6696 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5627
-2.9300 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5628
-2.4600 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5629
-3.6599 -0.2729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5630
-0.7200 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5631
-0.0832 1.3671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5632
0.7200 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5633
2.5000 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5634
2.2100 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5635
2.1100 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5636
3.6300 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5637
4.9100 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5638
4.0300 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5639
0.3000 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5640
-1.1200 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5641
-1.7364 -1.2896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5642
-0.9900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5643
0.1305 2.2294 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5644
-1.8686 2.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5645
1 2 1 0
5646
2 3 2 3
5647
3 4 1 0
5648
3 5 1 0
5649
5 6 1 0
5650
5 7 1 0
5651
7 8 1 0
5652
8 9 1 0
5653
9 10 1 0
5654
10 11 1 0
5655
11 12 1 0
5656
12 13 1 0
5657
13 8 1 0
5658
13 11 1 0
5659
10 14 1 0
5660
14 7 1 0
5661
14 15 1 0
5662
15 2 1 0
5663
15 16 1 0
5664
15 17 1 0
5665
17 5 1 0
5666
17 18 1 0
5667
17 19 1 0
5668
M END
5669
> <ID> (145)
5670
184
5671
5672
> <NAME> (145)
5673
endrin
5674
5675
> <SOL> (145)
5676
-6.18
5677
5678
> <SOL_classification> (145)
5679
(A) low
5680
5681
> <smiles> (145)
5682
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
5683
5684
$$$$
5685
3-bromopropylene
5686
RDKit 2D
5687
5688
4 3 0 0 0 0 0 0 0 0999 V2000
5689
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5690
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5691
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5692
3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
5693
1 2 2 0
5694
2 3 1 0
5695
3 4 1 0
5696
M END
5697
> <ID> (146)
5698
185
5699
5700
> <NAME> (146)
5701
3-bromopropylene
5702
5703
> <SOL> (146)
5704
-1.5
5705
5706
> <SOL_classification> (146)
5707
(B) medium
5708
5709
> <smiles> (146)
5710
C=CCBr
5711
5712
$$$$
5713
hexachlorocyclopentadiene
5714
RDKit 2D
5715
5716
11 11 0 0 0 0 0 0 0 0999 V2000
5717
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5718
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5719
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5720
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5721
-2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5722
0.0000 2.4760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5723
2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5724
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5725
-1.9414 -0.8890 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5726
-0.2457 -2.1212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5727
1.4553 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5728
1 2 2 3
5729
2 3 1 0
5730
3 4 2 3
5731
4 5 1 0
5732
3 6 1 0
5733
2 7 1 0
5734
1 8 1 0
5735
8 4 1 0
5736
8 9 1 0
5737
8 10 1 0
5738
1 11 1 0
5739
M END
5740
> <ID> (147)
5741
187
5742
5743
> <NAME> (147)
5744
hexachlorocyclopentadiene
5745
5746
> <SOL> (147)
5747
-5.18
5748
5749
> <SOL_classification> (147)
5750
(A) low
5751
5752
> <smiles> (147)
5753
C(=C(C(=C1Cl)Cl)Cl)(C1(Cl)Cl)Cl
5754
5755
$$$$
5756
pentachlorobutadiene
5757
RDKit 2D
5758
5759
9 8 0 0 0 0 0 0 0 0999 V2000
5760
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5761
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5762
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5763
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5764
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5765
6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5766
5.2000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5767
2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5768
1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5769
1 2 1 0
5770
2 3 2 3
5771
3 4 1 0
5772
4 5 2 3
5773
5 6 1 0
5774
5 7 1 0
5775
3 8 1 0
5776
2 9 1 0
5777
M END
5778
> <ID> (148)
5779
188
5780
5781
> <NAME> (148)
5782
pentachlorobutadiene
5783
5784
> <SOL> (148)
5785
-4.23
5786
5787
> <SOL_classification> (148)
5788
(A) low
5789
5790
> <smiles> (148)
5791
ClC(=C(C=C(Cl)Cl)Cl)Cl
5792
5793
$$$$
5794
fluorobenzene
5795
RDKit 2D
5796
5797
7 7 0 0 0 0 0 0 0 0999 V2000
5798
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5799
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5800
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5801
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5802
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5803
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5804
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5805
1 2 2 0
5806
2 3 1 0
5807
3 4 2 0
5808
4 5 1 0
5809
5 6 2 0
5810
6 1 1 0
5811
6 7 1 0
5812
M END
5813
> <ID> (149)
5814
189
5815
5816
> <NAME> (149)
5817
fluorobenzene
5818
5819
> <SOL> (149)
5820
-1.8
5821
5822
> <SOL_classification> (149)
5823
(B) medium
5824
5825
> <smiles> (149)
5826
c1ccccc1F
5827
5828
$$$$
5829
chlorobenzene
5830
RDKit 2D
5831
5832
7 7 0 0 0 0 0 0 0 0999 V2000
5833
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5834
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5835
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5836
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5837
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5838
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5839
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5840
1 2 2 0
5841
2 3 1 0
5842
3 4 2 0
5843
4 5 1 0
5844
5 6 2 0
5845
6 1 1 0
5846
6 7 1 0
5847
M END
5848
> <ID> (150)
5849
190
5850
5851
> <NAME> (150)
5852
chlorobenzene
5853
5854
> <SOL> (150)
5855
-2.38
5856
5857
> <SOL_classification> (150)
5858
(B) medium
5859
5860
> <smiles> (150)
5861
c1ccccc1Cl
5862
5863
$$$$
5864
1-fluoro-4-iodobenzene
5865
RDKit 2D
5866
5867
8 8 0 0 0 0 0 0 0 0999 V2000
5868
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5869
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5870
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5871
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
5872
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5873
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5874
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5875
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5876
1 2 2 0
5877
2 3 1 0
5878
3 4 1 0
5879
3 5 2 0
5880
5 6 1 0
5881
6 7 2 0
5882
7 1 1 0
5883
7 8 1 0
5884
M END
5885
> <ID> (151)
5886
192
5887
5888
> <NAME> (151)
5889
1-fluoro-4-iodobenzene
5890
5891
> <SOL> (151)
5892
-3.13
5893
5894
> <SOL_classification> (151)
5895
(A) low
5896
5897
> <smiles> (151)
5898
c1cc(I)ccc1F
5899
5900
$$$$
5901
1,4-dichlorobenzene
5902
RDKit 2D
5903
5904
8 8 0 0 0 0 0 0 0 0999 V2000
5905
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5906
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5907
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5908
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5909
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5910
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5911
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5912
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5913
1 2 2 0
5914
2 3 1 0
5915
3 4 1 0
5916
3 5 2 0
5917
5 6 1 0
5918
6 7 2 0
5919
7 1 1 0
5920
7 8 1 0
5921
M END
5922
> <ID> (152)
5923
193
5924
5925
> <NAME> (152)
5926
1,4-dichlorobenzene
5927
5928
> <SOL> (152)
5929
-3.27
5930
5931
> <SOL_classification> (152)
5932
(A) low
5933
5934
> <smiles> (152)
5935
c1cc(Cl)ccc1Cl
5936
5937
$$$$
5938
1,2-dichlorobenzene
5939
RDKit 2D
5940
5941
8 8 0 0 0 0 0 0 0 0999 V2000
5942
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5943
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5944
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5945
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5946
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5947
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5948
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5949
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5950
1 2 2 0
5951
2 3 1 0
5952
3 4 2 0
5953
4 5 1 0
5954
5 6 1 0
5955
5 7 2 0
5956
7 1 1 0
5957
7 8 1 0
5958
M END
5959
> <ID> (153)
5960
194
5961
5962
> <NAME> (153)
5963
1,2-dichlorobenzene
5964
5965
> <SOL> (153)
5966
-3.05
5967
5968
> <SOL_classification> (153)
5969
(A) low
5970
5971
> <smiles> (153)
5972
c1cccc(Cl)c1Cl
5973
5974
$$$$
5975
1,3-dichlorobenzene
5976
RDKit 2D
5977
5978
8 8 0 0 0 0 0 0 0 0999 V2000
5979
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5980
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5981
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5982
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5983
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5984
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5985
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5986
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5987
1 2 2 0
5988
2 3 1 0
5989
3 4 2 0
5990
4 5 1 0
5991
4 6 1 0
5992
6 7 2 0
5993
7 1 1 0
5994
7 8 1 0
5995
M END
5996
> <ID> (154)
5997
195
5998
5999
> <NAME> (154)
6000
1,3-dichlorobenzene
6001
6002
> <SOL> (154)
6003
-3.04
6004
6005
> <SOL_classification> (154)
6006
(A) low
6007
6008
> <smiles> (154)
6009
c1ccc(Cl)cc1Cl
6010
6011
$$$$
6012
1-bromo-3-chlorobenzene
6013
RDKit 2D
6014
6015
8 8 0 0 0 0 0 0 0 0999 V2000
6016
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6017
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6018
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6019
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6020
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6021
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6022
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6023
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6024
1 2 2 0
6025
2 3 1 0
6026
3 4 2 0
6027
4 5 1 0
6028
4 6 1 0
6029
6 7 2 0
6030
7 1 1 0
6031
7 8 1 0
6032
M END
6033
> <ID> (155)
6034
197
6035
6036
> <NAME> (155)
6037
1-bromo-3-chlorobenzene
6038
6039
> <SOL> (155)
6040
-3.21
6041
6042
> <SOL_classification> (155)
6043
(A) low
6044
6045
> <smiles> (155)
6046
c1ccc(Cl)cc1Br
6047
6048
$$$$
6049
1-bromo-4-chlorobenzene
6050
RDKit 2D
6051
6052
8 8 0 0 0 0 0 0 0 0999 V2000
6053
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6054
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6055
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6056
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6057
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6058
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6059
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6060
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6061
1 2 2 0
6062
2 3 1 0
6063
3 4 1 0
6064
3 5 2 0
6065
5 6 1 0
6066
6 7 2 0
6067
7 1 1 0
6068
7 8 1 0
6069
M END
6070
> <ID> (156)
6071
198
6072
6073
> <NAME> (156)
6074
1-bromo-4-chlorobenzene
6075
6076
> <SOL> (156)
6077
-3.63
6078
6079
> <SOL_classification> (156)
6080
(A) low
6081
6082
> <smiles> (156)
6083
c1cc(Cl)ccc1Br
6084
6085
$$$$
6086
1,4-dibromobenzene
6087
RDKit 2D
6088
6089
8 8 0 0 0 0 0 0 0 0999 V2000
6090
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6091
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6092
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6093
0.0000 2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6094
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6095
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6096
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6097
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6098
1 2 2 0
6099
2 3 1 0
6100
3 4 1 0
6101
3 5 2 0
6102
5 6 1 0
6103
6 7 2 0
6104
7 1 1 0
6105
7 8 1 0
6106
M END
6107
> <ID> (157)
6108
199
6109
6110
> <NAME> (157)
6111
1,4-dibromobenzene
6112
6113
> <SOL> (157)
6114
-4.07
6115
6116
> <SOL_classification> (157)
6117
(A) low
6118
6119
> <smiles> (157)
6120
c1cc(Br)ccc1Br
6121
6122
$$$$
6123
1,2-dibromobenzene
6124
RDKit 2D
6125
6126
8 8 0 0 0 0 0 0 0 0999 V2000
6127
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6128
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6129
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6130
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6131
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6132
-2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6133
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6134
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6135
1 2 2 0
6136
2 3 1 0
6137
3 4 2 0
6138
4 5 1 0
6139
5 6 1 0
6140
5 7 2 0
6141
7 1 1 0
6142
7 8 1 0
6143
M END
6144
> <ID> (158)
6145
200
6146
6147
> <NAME> (158)
6148
1,2-dibromobenzene
6149
6150
> <SOL> (158)
6151
-3.5
6152
6153
> <SOL_classification> (158)
6154
(A) low
6155
6156
> <smiles> (158)
6157
c1cccc(Br)c1Br
6158
6159
$$$$
6160
1,2,4-trichlorobenzene
6161
RDKit 2D
6162
6163
9 9 0 0 0 0 0 0 0 0999 V2000
6164
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6165
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6166
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6167
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6168
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6169
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6170
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6171
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6172
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6173
1 2 2 0
6174
2 3 1 0
6175
3 4 1 0
6176
3 5 2 0
6177
5 6 1 0
6178
6 7 1 0
6179
6 8 2 0
6180
8 1 1 0
6181
8 9 1 0
6182
M END
6183
> <ID> (159)
6184
202
6185
6186
> <NAME> (159)
6187
1,2,4-trichlorobenzene
6188
6189
> <SOL> (159)
6190
-3.59
6191
6192
> <SOL_classification> (159)
6193
(A) low
6194
6195
> <smiles> (159)
6196
c1cc(Cl)cc(Cl)c1Cl
6197
6198
$$$$
6199
1,2,3-trichlorobenzene
6200
RDKit 2D
6201
6202
9 9 0 0 0 0 0 0 0 0999 V2000
6203
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6204
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6205
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6206
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6207
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6208
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6209
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6210
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6211
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6212
1 2 2 0
6213
2 3 1 0
6214
3 4 2 0
6215
4 5 1 0
6216
4 6 1 0
6217
6 7 1 0
6218
6 8 2 0
6219
8 1 1 0
6220
8 9 1 0
6221
M END
6222
> <ID> (160)
6223
203
6224
6225
> <NAME> (160)
6226
1,2,3-trichlorobenzene
6227
6228
> <SOL> (160)
6229
-4
6230
6231
> <SOL_classification> (160)
6232
(A) low
6233
6234
> <smiles> (160)
6235
c1ccc(Cl)c(Cl)c1Cl
6236
6237
$$$$
6238
1,3,5-trichlorobenzene
6239
RDKit 2D
6240
6241
9 9 0 0 0 0 0 0 0 0999 V2000
6242
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6243
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6244
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6245
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6246
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6247
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6248
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6249
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6250
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6251
1 2 2 0
6252
2 3 1 0
6253
2 4 1 0
6254
4 5 2 0
6255
5 6 1 0
6256
5 7 1 0
6257
7 8 2 0
6258
8 1 1 0
6259
8 9 1 0
6260
M END
6261
> <ID> (161)
6262
204
6263
6264
> <NAME> (161)
6265
1,3,5-trichlorobenzene
6266
6267
> <SOL> (161)
6268
-4.48
6269
6270
> <SOL_classification> (161)
6271
(A) low
6272
6273
> <smiles> (161)
6274
c1c(Cl)cc(Cl)cc1Cl
6275
6276
$$$$
6277
1,2,3-tribromobenzene
6278
RDKit 2D
6279
6280
9 9 0 0 0 0 0 0 0 0999 V2000
6281
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6282
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6283
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6284
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6285
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6286
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6287
-2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6288
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6289
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6290
1 2 2 0
6291
2 3 1 0
6292
3 4 2 0
6293
4 5 1 0
6294
4 6 1 0
6295
6 7 1 0
6296
6 8 2 0
6297
8 1 1 0
6298
8 9 1 0
6299
M END
6300
> <ID> (162)
6301
205
6302
6303
> <NAME> (162)
6304
1,2,3-tribromobenzene
6305
6306
> <SOL> (162)
6307
-5.04
6308
6309
> <SOL_classification> (162)
6310
(A) low
6311
6312
> <smiles> (162)
6313
c1ccc(Br)c(Br)c1Br
6314
6315
$$$$
6316
1,2,3,5-tetrafluorobenzene
6317
RDKit 2D
6318
6319
10 10 0 0 0 0 0 0 0 0999 V2000
6320
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6321
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6322
2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6323
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6324
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6325
-2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6326
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6327
-2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6328
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6329
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6330
1 2 2 0
6331
2 3 1 0
6332
2 4 1 0
6333
4 5 2 0
6334
5 6 1 0
6335
5 7 1 0
6336
7 8 1 0
6337
7 9 2 0
6338
9 1 1 0
6339
9 10 1 0
6340
M END
6341
> <ID> (163)
6342
207
6343
6344
> <NAME> (163)
6345
1,2,3,5-tetrafluorobenzene
6346
6347
> <SOL> (163)
6348
-2.31
6349
6350
> <SOL_classification> (163)
6351
(B) medium
6352
6353
> <smiles> (163)
6354
c1c(F)cc(F)c(F)c1F
6355
6356
$$$$
6357
1,2,4,5-tetrafluorobenzene
6358
RDKit 2D
6359
6360
10 10 0 0 0 0 0 0 0 0999 V2000
6361
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6362
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6363
2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6364
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6365
0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6366
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6367
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6368
-2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6369
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6370
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6371
1 2 2 0
6372
2 3 1 0
6373
2 4 1 0
6374
4 5 1 0
6375
4 6 2 0
6376
6 7 1 0
6377
7 8 1 0
6378
7 9 2 0
6379
9 1 1 0
6380
9 10 1 0
6381
M END
6382
> <ID> (164)
6383
208
6384
6385
> <NAME> (164)
6386
1,2,4,5-tetrafluorobenzene
6387
6388
> <SOL> (164)
6389
-2.38
6390
6391
> <SOL_classification> (164)
6392
(B) medium
6393
6394
> <smiles> (164)
6395
c1c(F)c(F)cc(F)c1F
6396
6397
$$$$
6398
1,2,3,5-tetrachlorobenzene
6399
RDKit 2D
6400
6401
10 10 0 0 0 0 0 0 0 0999 V2000
6402
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6403
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6404
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6405
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6406
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6407
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6408
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6409
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6410
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6411
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6412
1 2 2 0
6413
2 3 1 0
6414
2 4 1 0
6415
4 5 2 0
6416
5 6 1 0
6417
5 7 1 0
6418
7 8 1 0
6419
7 9 2 0
6420
9 1 1 0
6421
9 10 1 0
6422
M END
6423
> <ID> (165)
6424
209
6425
6426
> <NAME> (165)
6427
1,2,3,5-tetrachlorobenzene
6428
6429
> <SOL> (165)
6430
-4.63
6431
6432
> <SOL_classification> (165)
6433
(A) low
6434
6435
> <smiles> (165)
6436
c1c(Cl)cc(Cl)c(Cl)c1Cl
6437
6438
$$$$
6439
1,2,3,4-tetrachlorobenzene
6440
RDKit 2D
6441
6442
10 10 0 0 0 0 0 0 0 0999 V2000
6443
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6444
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6445
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6446
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6447
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6448
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6449
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6450
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6451
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6452
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6453
1 2 2 0
6454
2 3 1 0
6455
3 4 1 0
6456
3 5 2 0
6457
5 6 1 0
6458
5 7 1 0
6459
7 8 1 0
6460
7 9 2 0
6461
9 1 1 0
6462
9 10 1 0
6463
M END
6464
> <ID> (166)
6465
210
6466
6467
> <NAME> (166)
6468
1,2,3,4-tetrachlorobenzene
6469
6470
> <SOL> (166)
6471
-4.57
6472
6473
> <SOL_classification> (166)
6474
(A) low
6475
6476
> <smiles> (166)
6477
c1cc(Cl)c(Cl)c(Cl)c1Cl
6478
6479
$$$$
6480
iodobenzene
6481
RDKit 2D
6482
6483
7 7 0 0 0 0 0 0 0 0999 V2000
6484
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6485
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6486
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6487
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6488
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6489
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6490
0.0000 -2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
6491
1 2 2 0
6492
2 3 1 0
6493
3 4 2 0
6494
4 5 1 0
6495
5 6 2 0
6496
6 1 1 0
6497
6 7 1 0
6498
M END
6499
> <ID> (167)
6500
212
6501
6502
> <NAME> (167)
6503
iodobenzene
6504
6505
> <SOL> (167)
6506
-2.78
6507
6508
> <SOL_classification> (167)
6509
(B) medium
6510
6511
> <smiles> (167)
6512
c1ccccc1I
6513
6514
$$$$
6515
p-bromotoluene
6516
RDKit 2D
6517
6518
8 8 0 0 0 0 0 0 0 0999 V2000
6519
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6520
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6521
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6522
0.0000 2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6523
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6524
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6525
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6526
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6527
1 2 2 0
6528
2 3 1 0
6529
3 4 1 0
6530
3 5 2 0
6531
5 6 1 0
6532
6 7 2 0
6533
7 1 1 0
6534
7 8 1 0
6535
M END
6536
> <ID> (168)
6537
213
6538
6539
> <NAME> (168)
6540
p-bromotoluene
6541
6542
> <SOL> (168)
6543
-3.19
6544
6545
> <SOL_classification> (168)
6546
(A) low
6547
6548
> <smiles> (168)
6549
c1cc(Br)ccc1C
6550
6551
$$$$
6552
p-fluorobenzyl_chloride
6553
RDKit 2D
6554
6555
9 9 0 0 0 0 0 0 0 0999 V2000
6556
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6557
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6558
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6559
0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6560
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6561
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6562
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6563
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6564
1.0432 -3.5993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6565
1 2 2 0
6566
2 3 1 0
6567
3 4 1 0
6568
3 5 2 0
6569
5 6 1 0
6570
6 7 2 0
6571
7 1 1 0
6572
7 8 1 0
6573
8 9 1 0
6574
M END
6575
> <ID> (169)
6576
214
6577
6578
> <NAME> (169)
6579
p-fluorobenzyl_chloride
6580
6581
> <SOL> (169)
6582
-2.54
6583
6584
> <SOL_classification> (169)
6585
(B) medium
6586
6587
> <smiles> (169)
6588
c1cc(F)ccc1CCl
6589
6590
$$$$
6591
p-difluorobenzene
6592
RDKit 2D
6593
6594
8 8 0 0 0 0 0 0 0 0999 V2000
6595
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6596
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6597
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6598
0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6599
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6600
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6601
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6602
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6603
1 2 2 0
6604
2 3 1 0
6605
3 4 1 0
6606
3 5 2 0
6607
5 6 1 0
6608
6 7 2 0
6609
7 1 1 0
6610
7 8 1 0
6611
M END
6612
> <ID> (170)
6613
215
6614
6615
> <NAME> (170)
6616
p-difluorobenzene
6617
6618
> <SOL> (170)
6619
-1.97
6620
6621
> <SOL_classification> (170)
6622
(B) medium
6623
6624
> <smiles> (170)
6625
c1cc(F)ccc1F
6626
6627
$$$$
6628
m-bromotoluene
6629
RDKit 2D
6630
6631
8 8 0 0 0 0 0 0 0 0999 V2000
6632
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6633
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6634
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6635
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6636
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6637
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6638
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6639
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6640
1 2 2 0
6641
2 3 1 0
6642
3 4 2 0
6643
4 5 1 0
6644
4 6 1 0
6645
6 7 2 0
6646
7 1 1 0
6647
7 8 1 0
6648
M END
6649
> <ID> (171)
6650
217
6651
6652
> <NAME> (171)
6653
m-bromotoluene
6654
6655
> <SOL> (171)
6656
-3.52
6657
6658
> <SOL_classification> (171)
6659
(A) low
6660
6661
> <smiles> (171)
6662
c1ccc(Br)cc1C
6663
6664
$$$$
6665
o-chlorotoluene
6666
RDKit 2D
6667
6668
8 8 0 0 0 0 0 0 0 0999 V2000
6669
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6670
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6671
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6672
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6673
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6674
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6675
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6676
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6677
1 2 2 0
6678
2 3 1 0
6679
3 4 2 0
6680
4 5 1 0
6681
5 6 1 0
6682
5 7 2 0
6683
7 1 1 0
6684
7 8 1 0
6685
M END
6686
> <ID> (172)
6687
218
6688
6689
> <NAME> (172)
6690
o-chlorotoluene
6691
6692
> <SOL> (172)
6693
-3.52
6694
6695
> <SOL_classification> (172)
6696
(A) low
6697
6698
> <smiles> (172)
6699
c1cccc(Cl)c1C
6700
6701
$$$$
6702
alfa-chlorotoluene
6703
RDKit 2D
6704
6705
8 8 0 0 0 0 0 0 0 0999 V2000
6706
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6707
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6708
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6709
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6710
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6711
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6712
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6713
1.0432 -3.5993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6714
1 2 2 0
6715
2 3 1 0
6716
3 4 2 0
6717
4 5 1 0
6718
5 6 2 0
6719
6 1 1 0
6720
6 7 1 0
6721
7 8 1 0
6722
M END
6723
> <ID> (173)
6724
219
6725
6726
> <NAME> (173)
6727
alfa-chlorotoluene
6728
6729
> <SOL> (173)
6730
-2.39
6731
6732
> <SOL_classification> (173)
6733
(B) medium
6734
6735
> <smiles> (173)
6736
c1ccccc1CCl
6737
6738
$$$$
6739
p-chlorotoluene
6740
RDKit 2D
6741
6742
8 8 0 0 0 0 0 0 0 0999 V2000
6743
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6744
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6745
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6746
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6747
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6748
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6749
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6750
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6751
1 2 2 0
6752
2 3 1 0
6753
3 4 1 0
6754
3 5 2 0
6755
5 6 1 0
6756
6 7 2 0
6757
7 1 1 0
6758
7 8 1 0
6759
M END
6760
> <ID> (174)
6761
220
6762
6763
> <NAME> (174)
6764
p-chlorotoluene
6765
6766
> <SOL> (174)
6767
-3.08
6768
6769
> <SOL_classification> (174)
6770
(A) low
6771
6772
> <smiles> (174)
6773
c1cc(Cl)ccc1C
6774
6775
$$$$
6776
2-chlorobiphenyl
6777
RDKit 2D
6778
6779
13 14 0 0 0 0 0 0 0 0999 V2000
6780
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6781
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6782
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6783
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6784
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6785
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6786
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6787
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6788
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6789
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6790
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6791
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6792
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6793
1 2 2 0
6794
2 3 1 0
6795
3 4 2 0
6796
4 5 1 0
6797
5 6 2 0
6798
6 1 1 0
6799
6 7 1 0
6800
7 8 2 0
6801
8 9 1 0
6802
8 10 1 0
6803
10 11 2 0
6804
11 12 1 0
6805
12 13 2 0
6806
13 7 1 0
6807
M END
6808
> <ID> (175)
6809
222
6810
6811
> <NAME> (175)
6812
2-chlorobiphenyl
6813
6814
> <SOL> (175)
6815
-4.54
6816
6817
> <SOL_classification> (175)
6818
(A) low
6819
6820
> <smiles> (175)
6821
c1ccccc1c2c(Cl)cccc2
6822
6823
$$$$
6824
3-chlorobiphenyl
6825
RDKit 2D
6826
6827
13 14 0 0 0 0 0 0 0 0999 V2000
6828
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6829
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6830
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6831
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6832
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6833
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6834
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6835
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6836
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6837
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6838
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6839
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6840
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6841
1 2 2 0
6842
2 3 1 0
6843
3 4 2 0
6844
4 5 1 0
6845
5 6 2 0
6846
6 1 1 0
6847
6 7 1 0
6848
7 8 2 0
6849
8 9 1 0
6850
9 10 1 0
6851
9 11 2 0
6852
11 12 1 0
6853
12 13 2 0
6854
13 7 1 0
6855
M END
6856
> <ID> (176)
6857
223
6858
6859
> <NAME> (176)
6860
3-chlorobiphenyl
6861
6862
> <SOL> (176)
6863
-4.88
6864
6865
> <SOL_classification> (176)
6866
(A) low
6867
6868
> <smiles> (176)
6869
c1ccccc1c2cc(Cl)ccc2
6870
6871
$$$$
6872
4,4ﾴ-PCB
6873
RDKit 2D
6874
6875
14 15 0 0 0 0 0 0 0 0999 V2000
6876
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6877
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6878
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6879
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6880
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6881
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6882
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6883
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6884
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6885
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6886
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6887
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6888
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6889
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6890
1 2 2 0
6891
2 3 1 0
6892
3 4 1 0
6893
3 5 2 0
6894
5 6 1 0
6895
6 7 2 0
6896
7 1 1 0
6897
7 8 1 0
6898
8 9 2 0
6899
9 10 1 0
6900
10 11 2 0
6901
11 12 1 0
6902
11 13 1 0
6903
13 14 2 0
6904
14 8 1 0
6905
M END
6906
> <ID> (177)
6907
224
6908
6909
> <NAME> (177)
6910
4,4ﾴ-PCB
6911
6912
> <SOL> (177)
6913
-6.56
6914
6915
> <SOL_classification> (177)
6916
(A) low
6917
6918
> <smiles> (177)
6919
c1cc(Cl)ccc1c2ccc(Cl)cc2
6920
6921
$$$$
6922
2,2ﾴ-PCB
6923
RDKit 2D
6924
6925
14 15 0 0 0 0 0 0 0 0999 V2000
6926
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6927
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6928
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6929
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6930
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6931
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6932
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6933
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6934
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6935
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6936
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6937
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6938
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6939
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6940
1 2 2 0
6941
2 3 1 0
6942
3 4 2 0
6943
4 5 1 0
6944
5 6 1 0
6945
5 7 2 0
6946
7 1 1 0
6947
7 8 1 0
6948
8 9 2 0
6949
9 10 1 0
6950
9 11 1 0
6951
11 12 2 0
6952
12 13 1 0
6953
13 14 2 0
6954
14 8 1 0
6955
M END
6956
> <ID> (178)
6957
225
6958
6959
> <NAME> (178)
6960
2,2ﾴ-PCB
6961
6962
> <SOL> (178)
6963
-5.27
6964
6965
> <SOL_classification> (178)
6966
(A) low
6967
6968
> <smiles> (178)
6969
c1cccc(Cl)c1c2c(Cl)cccc2
6970
6971
$$$$
6972
3,3ﾴ-PCB
6973
RDKit 2D
6974
6975
14 15 0 0 0 0 0 0 0 0999 V2000
6976
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6977
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6978
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6979
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6980
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6981
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6982
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6983
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6984
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6985
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6986
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6987
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6988
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6989
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6990
1 2 2 0
6991
2 3 1 0
6992
3 4 2 0
6993
4 5 1 0
6994
4 6 1 0
6995
6 7 2 0
6996
7 1 1 0
6997
7 8 1 0
6998
8 9 2 0
6999
9 10 1 0
7000
10 11 1 0
7001
10 12 2 0
7002
12 13 1 0
7003
13 14 2 0
7004
14 8 1 0
7005
M END
7006
> <ID> (179)
7007
227
7008
7009
> <NAME> (179)
7010
3,3ﾴ-PCB
7011
7012
> <SOL> (179)
7013
-5.8
7014
7015
> <SOL_classification> (179)
7016
(A) low
7017
7018
> <smiles> (179)
7019
c1ccc(Cl)cc1c2cc(Cl)ccc2
7020
7021
$$$$
7022
3,4-PCB
7023
RDKit 2D
7024
7025
14 15 0 0 0 0 0 0 0 0999 V2000
7026
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7027
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7028
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7029
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7030
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7031
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7032
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7033
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7034
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7035
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7036
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7037
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7038
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7039
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7040
1 2 2 0
7041
2 3 1 0
7042
3 4 2 0
7043
4 5 1 0
7044
5 6 2 0
7045
6 1 1 0
7046
6 7 1 0
7047
7 8 2 0
7048
8 9 1 0
7049
9 10 1 0
7050
9 11 2 0
7051
11 12 1 0
7052
11 13 1 0
7053
13 14 2 0
7054
14 7 1 0
7055
M END
7056
> <ID> (180)
7057
228
7058
7059
> <NAME> (180)
7060
3,4-PCB
7061
7062
> <SOL> (180)
7063
-6.39
7064
7065
> <SOL_classification> (180)
7066
(A) low
7067
7068
> <smiles> (180)
7069
c1ccccc1c2cc(Cl)c(Cl)cc2
7070
7071
$$$$
7072
2,4-PCB
7073
RDKit 2D
7074
7075
14 15 0 0 0 0 0 0 0 0999 V2000
7076
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7077
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7078
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7079
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7080
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7081
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7082
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7083
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7084
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7085
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7086
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7087
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7088
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7089
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7090
1 2 2 0
7091
2 3 1 0
7092
3 4 2 0
7093
4 5 1 0
7094
5 6 2 0
7095
6 1 1 0
7096
6 7 1 0
7097
7 8 2 0
7098
8 9 1 0
7099
8 10 1 0
7100
10 11 2 0
7101
11 12 1 0
7102
11 13 1 0
7103
13 14 2 0
7104
14 7 1 0
7105
M END
7106
> <ID> (181)
7107
229
7108
7109
> <NAME> (181)
7110
2,4-PCB
7111
7112
> <SOL> (181)
7113
-5.25
7114
7115
> <SOL_classification> (181)
7116
(A) low
7117
7118
> <smiles> (181)
7119
c1ccccc1c2c(Cl)cc(Cl)cc2
7120
7121
$$$$
7122
2,6-PCB
7123
RDKit 2D
7124
7125
14 15 0 0 0 0 0 0 0 0999 V2000
7126
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7127
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7128
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7129
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7130
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7131
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7132
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7133
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7134
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7135
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7136
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7137
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7138
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7139
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7140
1 2 2 0
7141
2 3 1 0
7142
3 4 2 0
7143
4 5 1 0
7144
5 6 2 0
7145
6 1 1 0
7146
6 7 1 0
7147
7 8 2 0
7148
8 9 1 0
7149
8 10 1 0
7150
10 11 2 0
7151
11 12 1 0
7152
12 13 2 0
7153
13 7 1 0
7154
13 14 1 0
7155
M END
7156
> <ID> (182)
7157
230
7158
7159
> <NAME> (182)
7160
2,6-PCB
7161
7162
> <SOL> (182)
7163
-5.21
7164
7165
> <SOL_classification> (182)
7166
(A) low
7167
7168
> <smiles> (182)
7169
c1ccccc1c2c(Cl)cccc2Cl
7170
7171
$$$$
7172
2,4,5-PCB
7173
RDKit 2D
7174
7175
15 16 0 0 0 0 0 0 0 0999 V2000
7176
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7177
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7178
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7179
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7180
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7181
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7182
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7183
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7184
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7185
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7186
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7187
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7188
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7189
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7190
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7191
1 2 2 0
7192
2 3 1 0
7193
3 4 2 0
7194
4 5 1 0
7195
5 6 2 0
7196
6 1 1 0
7197
6 7 1 0
7198
7 8 2 0
7199
8 9 1 0
7200
8 10 1 0
7201
10 11 2 0
7202
11 12 1 0
7203
11 13 1 0
7204
13 14 1 0
7205
13 15 2 0
7206
15 7 1 0
7207
M END
7208
> <ID> (183)
7209
232
7210
7211
> <NAME> (183)
7212
2,4,5-PCB
7213
7214
> <SOL> (183)
7215
-6.27
7216
7217
> <SOL_classification> (183)
7218
(A) low
7219
7220
> <smiles> (183)
7221
c1ccccc1c2c(Cl)cc(Cl)c(Cl)c2
7222
7223
$$$$
7224
2,4ﾴ,5-PCB
7225
RDKit 2D
7226
7227
15 16 0 0 0 0 0 0 0 0999 V2000
7228
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7229
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7230
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7231
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7232
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7233
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7234
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7235
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7236
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7237
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7238
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7239
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7240
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7241
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7242
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7243
1 2 2 0
7244
2 3 1 0
7245
3 4 1 0
7246
3 5 2 0
7247
5 6 1 0
7248
6 7 2 0
7249
7 1 1 0
7250
7 8 1 0
7251
8 9 2 0
7252
9 10 1 0
7253
9 11 1 0
7254
11 12 2 0
7255
12 13 1 0
7256
13 14 1 0
7257
13 15 2 0
7258
15 8 1 0
7259
M END
7260
> <ID> (184)
7261
233
7262
7263
> <NAME> (184)
7264
2,4ﾴ,5-PCB
7265
7266
> <SOL> (184)
7267
-6.25
7268
7269
> <SOL_classification> (184)
7270
(A) low
7271
7272
> <smiles> (184)
7273
c1cc(Cl)ccc1c2c(Cl)ccc(Cl)c2
7274
7275
$$$$
7276
2,4,6-PCB
7277
RDKit 2D
7278
7279
15 16 0 0 0 0 0 0 0 0999 V2000
7280
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7281
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7282
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7283
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7284
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7285
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7286
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7287
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7288
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7289
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7290
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7291
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7292
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7293
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7294
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7295
1 2 2 0
7296
2 3 1 0
7297
3 4 2 0
7298
4 5 1 0
7299
5 6 2 0
7300
6 1 1 0
7301
6 7 1 0
7302
7 8 2 0
7303
8 9 1 0
7304
8 10 1 0
7305
10 11 2 0
7306
11 12 1 0
7307
11 13 1 0
7308
13 14 2 0
7309
14 7 1 0
7310
14 15 1 0
7311
M END
7312
> <ID> (185)
7313
234
7314
7315
> <NAME> (185)
7316
2,4,6-PCB
7317
7318
> <SOL> (185)
7319
-6.14
7320
7321
> <SOL_classification> (185)
7322
(A) low
7323
7324
> <smiles> (185)
7325
c1ccccc1c2c(Cl)cc(Cl)cc2Cl
7326
7327
$$$$
7328
2,3ﾴ,5-PCB
7329
RDKit 2D
7330
7331
15 16 0 0 0 0 0 0 0 0999 V2000
7332
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7333
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7334
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7335
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7336
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7337
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7338
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7339
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7340
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7341
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7342
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7343
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7344
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7345
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7346
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7347
1 2 2 0
7348
2 3 1 0
7349
3 4 2 0
7350
4 5 1 0
7351
4 6 1 0
7352
6 7 2 0
7353
7 1 1 0
7354
7 8 1 0
7355
8 9 2 0
7356
9 10 1 0
7357
9 11 1 0
7358
11 12 2 0
7359
12 13 1 0
7360
13 14 1 0
7361
13 15 2 0
7362
15 8 1 0
7363
M END
7364
> <ID> (186)
7365
235
7366
7367
> <NAME> (186)
7368
2,3ﾴ,5-PCB
7369
7370
> <SOL> (186)
7371
-6.01
7372
7373
> <SOL_classification> (186)
7374
(A) low
7375
7376
> <smiles> (186)
7377
c1ccc(Cl)cc1c2c(Cl)ccc(Cl)c2
7378
7379
$$$$
7380
2,3,4ﾴ-PCB
7381
RDKit 2D
7382
7383
15 16 0 0 0 0 0 0 0 0999 V2000
7384
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7385
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7386
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7387
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7388
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7389
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7390
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7391
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7392
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7393
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7394
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7395
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7396
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7397
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7398
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7399
1 2 2 0
7400
2 3 1 0
7401
3 4 1 0
7402
3 5 2 0
7403
5 6 1 0
7404
6 7 2 0
7405
7 1 1 0
7406
7 8 1 0
7407
8 9 2 0
7408
9 10 1 0
7409
9 11 1 0
7410
11 12 1 0
7411
11 13 2 0
7412
13 14 1 0
7413
14 15 2 0
7414
15 8 1 0
7415
M END
7416
> <ID> (187)
7417
237
7418
7419
> <NAME> (187)
7420
2,3,4ﾴ-PCB
7421
7422
> <SOL> (187)
7423
-6.26
7424
7425
> <SOL_classification> (187)
7426
(A) low
7427
7428
> <smiles> (187)
7429
c1cc(Cl)ccc1c2c(Cl)c(Cl)ccc2
7430
7431
$$$$
7432
2,4,4ﾴ-PCB
7433
RDKit 2D
7434
7435
15 16 0 0 0 0 0 0 0 0999 V2000
7436
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7437
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7438
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7439
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7440
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7441
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7442
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7443
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7444
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7445
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7446
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7447
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7448
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7449
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7450
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7451
1 2 2 0
7452
2 3 1 0
7453
3 4 1 0
7454
3 5 2 0
7455
5 6 1 0
7456
6 7 2 0
7457
7 1 1 0
7458
7 8 1 0
7459
8 9 2 0
7460
9 10 1 0
7461
9 11 1 0
7462
11 12 2 0
7463
12 13 1 0
7464
12 14 1 0
7465
14 15 2 0
7466
15 8 1 0
7467
M END
7468
> <ID> (188)
7469
238
7470
7471
> <NAME> (188)
7472
2,4,4ﾴ-PCB
7473
7474
> <SOL> (188)
7475
-6.21
7476
7477
> <SOL_classification> (188)
7478
(A) low
7479
7480
> <smiles> (188)
7481
c1cc(Cl)ccc1c2c(Cl)cc(Cl)cc2
7482
7483
$$$$
7484
2,3,6-PCB
7485
RDKit 2D
7486
7487
15 16 0 0 0 0 0 0 0 0999 V2000
7488
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7489
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7490
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7491
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7492
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7493
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7494
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7495
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7496
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7497
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7498
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7499
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7500
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7501
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7502
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7503
1 2 2 0
7504
2 3 1 0
7505
3 4 2 0
7506
4 5 1 0
7507
5 6 2 0
7508
6 1 1 0
7509
6 7 1 0
7510
7 8 2 0
7511
8 9 1 0
7512
8 10 1 0
7513
10 11 1 0
7514
10 12 2 0
7515
12 13 1 0
7516
13 14 2 0
7517
14 7 1 0
7518
14 15 1 0
7519
M END
7520
> <ID> (189)
7521
239
7522
7523
> <NAME> (189)
7524
2,3,6-PCB
7525
7526
> <SOL> (189)
7527
-6.29
7528
7529
> <SOL_classification> (189)
7530
(A) low
7531
7532
> <smiles> (189)
7533
c1ccccc1c2c(Cl)c(Cl)ccc2Cl
7534
7535
$$$$
7536
2,2ﾴ,3,3ﾴ-PCB
7537
RDKit 2D
7538
7539
16 17 0 0 0 0 0 0 0 0999 V2000
7540
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7541
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7542
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7543
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7544
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7545
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7546
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7547
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7548
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7549
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7550
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7551
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7552
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7553
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7554
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7555
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7556
1 2 2 0
7557
2 3 1 0
7558
3 4 2 0
7559
4 5 1 0
7560
4 6 1 0
7561
6 7 1 0
7562
6 8 2 0
7563
8 1 1 0
7564
8 9 1 0
7565
9 10 2 0
7566
10 11 1 0
7567
10 12 1 0
7568
12 13 1 0
7569
12 14 2 0
7570
14 15 1 0
7571
15 16 2 0
7572
16 9 1 0
7573
M END
7574
> <ID> (190)
7575
240
7576
7577
> <NAME> (190)
7578
2,2ﾴ,3,3ﾴ-PCB
7579
7580
> <SOL> (190)
7581
-7.28
7582
7583
> <SOL_classification> (190)
7584
(A) low
7585
7586
> <smiles> (190)
7587
c1ccc(Cl)c(Cl)c1c2c(Cl)c(Cl)ccc2
7588
7589
$$$$
7590
2,3ﾴ,4,4ﾴ-PCB
7591
RDKit 2D
7592
7593
16 17 0 0 0 0 0 0 0 0999 V2000
7594
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7595
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7596
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7597
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7598
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7599
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7600
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7601
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7602
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7603
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7604
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7605
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7606
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7607
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7608
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7609
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7610
1 2 2 0
7611
2 3 1 0
7612
3 4 1 0
7613
3 5 2 0
7614
5 6 1 0
7615
5 7 1 0
7616
7 8 2 0
7617
8 1 1 0
7618
8 9 1 0
7619
9 10 2 0
7620
10 11 1 0
7621
10 12 1 0
7622
12 13 2 0
7623
13 14 1 0
7624
13 15 1 0
7625
15 16 2 0
7626
16 9 1 0
7627
M END
7628
> <ID> (191)
7629
242
7630
7631
> <NAME> (191)
7632
2,3ﾴ,4,4ﾴ-PCB
7633
7634
> <SOL> (191)
7635
-7.8
7636
7637
> <SOL_classification> (191)
7638
(A) low
7639
7640
> <smiles> (191)
7641
c1cc(Cl)c(Cl)cc1c2c(Cl)cc(Cl)cc2
7642
7643
$$$$
7644
2,2ﾴ,3,5ﾴ-PCB
7645
RDKit 2D
7646
7647
16 17 0 0 0 0 0 0 0 0999 V2000
7648
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7649
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7650
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7651
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7652
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7653
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7654
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7655
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7656
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7657
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7658
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7659
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7660
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7661
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7662
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7663
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7664
1 2 2 0
7665
2 3 1 0
7666
3 4 2 0
7667
4 5 1 0
7668
4 6 1 0
7669
6 7 1 0
7670
6 8 2 0
7671
8 1 1 0
7672
8 9 1 0
7673
9 10 2 0
7674
10 11 1 0
7675
10 12 1 0
7676
12 13 2 0
7677
13 14 1 0
7678
14 15 1 0
7679
14 16 2 0
7680
16 9 1 0
7681
M END
7682
> <ID> (192)
7683
243
7684
7685
> <NAME> (192)
7686
2,2ﾴ,3,5ﾴ-PCB
7687
7688
> <SOL> (192)
7689
-6.47
7690
7691
> <SOL_classification> (192)
7692
(A) low
7693
7694
> <smiles> (192)
7695
c1ccc(Cl)c(Cl)c1c2c(Cl)ccc(Cl)c2
7696
7697
$$$$
7698
2,2ﾴ,4,5ﾴ-PCB
7699
RDKit 2D
7700
7701
16 17 0 0 0 0 0 0 0 0999 V2000
7702
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7703
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7704
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7705
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7706
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7707
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7708
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7709
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7710
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7711
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7712
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7713
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7714
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7715
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7716
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7717
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7718
1 2 2 0
7719
2 3 1 0
7720
3 4 1 0
7721
3 5 2 0
7722
5 6 1 0
7723
6 7 1 0
7724
6 8 2 0
7725
8 1 1 0
7726
8 9 1 0
7727
9 10 2 0
7728
10 11 1 0
7729
10 12 1 0
7730
12 13 2 0
7731
13 14 1 0
7732
14 15 1 0
7733
14 16 2 0
7734
16 9 1 0
7735
M END
7736
> <ID> (193)
7737
244
7738
7739
> <NAME> (193)
7740
2,2ﾴ,4,5ﾴ-PCB
7741
7742
> <SOL> (193)
7743
-6.57
7744
7745
> <SOL_classification> (193)
7746
(A) low
7747
7748
> <smiles> (193)
7749
c1cc(Cl)cc(Cl)c1c2c(Cl)ccc(Cl)c2
7750
7751
$$$$
7752
2,2ﾴ,5,5ﾴ-PCB
7753
RDKit 2D
7754
7755
16 17 0 0 0 0 0 0 0 0999 V2000
7756
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7757
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7758
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7759
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7760
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7761
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7762
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7763
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7764
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7765
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7766
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7767
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7768
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7769
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7770
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7771
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7772
1 2 2 0
7773
2 3 1 0
7774
2 4 1 0
7775
4 5 2 0
7776
5 6 1 0
7777
6 7 1 0
7778
6 8 2 0
7779
8 1 1 0
7780
8 9 1 0
7781
9 10 2 0
7782
10 11 1 0
7783
10 12 1 0
7784
12 13 2 0
7785
13 14 1 0
7786
14 15 1 0
7787
14 16 2 0
7788
16 9 1 0
7789
M END
7790
> <ID> (194)
7791
245
7792
7793
> <NAME> (194)
7794
2,2ﾴ,5,5ﾴ-PCB
7795
7796
> <SOL> (194)
7797
-7
7798
7799
> <SOL_classification> (194)
7800
(A) low
7801
7802
> <smiles> (194)
7803
c1c(Cl)ccc(Cl)c1c2c(Cl)ccc(Cl)c2
7804
7805
$$$$
7806
2,2ﾴ,6,6ﾴ-PCB
7807
RDKit 2D
7808
7809
16 17 0 0 0 0 0 0 0 0999 V2000
7810
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7811
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7812
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7813
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7814
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7815
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7816
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7817
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7818
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7819
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7820
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7821
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7822
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7823
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7824
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7825
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7826
1 2 1 0
7827
2 3 2 0
7828
3 4 1 0
7829
4 5 2 0
7830
5 6 1 0
7831
6 7 1 0
7832
6 8 2 0
7833
8 2 1 0
7834
8 9 1 0
7835
9 10 2 0
7836
10 11 1 0
7837
10 12 1 0
7838
12 13 2 0
7839
13 14 1 0
7840
14 15 2 0
7841
15 9 1 0
7842
15 16 1 0
7843
M END
7844
> <ID> (195)
7845
247
7846
7847
> <NAME> (195)
7848
2,2ﾴ,6,6ﾴ-PCB
7849
7850
> <SOL> (195)
7851
-7.39
7852
7853
> <SOL_classification> (195)
7854
(A) low
7855
7856
> <smiles> (195)
7857
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl
7858
7859
$$$$
7860
2,3ﾴ,4ﾴ,5-PCB
7861
RDKit 2D
7862
7863
16 17 0 0 0 0 0 0 0 0999 V2000
7864
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7865
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7866
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7867
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7868
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7869
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7870
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7871
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7872
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7873
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7874
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7875
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7876
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7877
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7878
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7879
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7880
1 2 2 0
7881
2 3 1 0
7882
3 4 1 0
7883
3 5 2 0
7884
5 6 1 0
7885
5 7 1 0
7886
7 8 2 0
7887
8 1 1 0
7888
8 9 1 0
7889
9 10 2 0
7890
10 11 1 0
7891
10 12 1 0
7892
12 13 2 0
7893
13 14 1 0
7894
14 15 1 0
7895
14 16 2 0
7896
16 9 1 0
7897
M END
7898
> <ID> (196)
7899
248
7900
7901
> <NAME> (196)
7902
2,3ﾴ,4ﾴ,5-PCB
7903
7904
> <SOL> (196)
7905
-7.25
7906
7907
> <SOL_classification> (196)
7908
(A) low
7909
7910
> <smiles> (196)
7911
c1cc(Cl)c(Cl)cc1c2c(Cl)ccc(Cl)c2
7912
7913
$$$$
7914
2,2ﾴ,4,4ﾴ-PCB
7915
RDKit 2D
7916
7917
16 17 0 0 0 0 0 0 0 0999 V2000
7918
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7919
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7920
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7921
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7922
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7923
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7924
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7925
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7926
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7927
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7928
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7929
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7930
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7931
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7932
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7933
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7934
1 2 2 0
7935
2 3 1 0
7936
3 4 1 0
7937
3 5 2 0
7938
5 6 1 0
7939
6 7 1 0
7940
6 8 2 0
7941
8 1 1 0
7942
8 9 1 0
7943
9 10 2 0
7944
10 11 1 0
7945
10 12 1 0
7946
12 13 2 0
7947
13 14 1 0
7948
13 15 1 0
7949
15 16 2 0
7950
16 9 1 0
7951
M END
7952
> <ID> (197)
7953
249
7954
7955
> <NAME> (197)
7956
2,2ﾴ,4,4ﾴ-PCB
7957
7958
> <SOL> (197)
7959
-6.51
7960
7961
> <SOL_classification> (197)
7962
(A) low
7963
7964
> <smiles> (197)
7965
c1cc(Cl)cc(Cl)c1c2c(Cl)cc(Cl)cc2
7966
7967
$$$$
7968
2,2ﾴ,3,3ﾴ,4-PCB
7969
RDKit 2D
7970
7971
17 18 0 0 0 0 0 0 0 0999 V2000
7972
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7973
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7974
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7975
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7976
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7977
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7978
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7979
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7980
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7981
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7982
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7983
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7984
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7985
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7986
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7987
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7988
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7989
1 2 2 0
7990
2 3 1 0
7991
3 4 1 0
7992
3 5 2 0
7993
5 6 1 0
7994
5 7 1 0
7995
7 8 2 0
7996
8 1 1 0
7997
8 9 1 0
7998
9 10 2 0
7999
10 11 1 0
8000
10 12 1 0
8001
12 13 1 0
8002
12 14 2 0
8003
14 15 1 0
8004
14 16 1 0
8005
16 17 2 0
8006
17 9 1 0
8007
M END
8008
> <ID> (198)
8009
250
8010
8011
> <NAME> (198)
8012
2,2ﾴ,3,3ﾴ,4-PCB
8013
8014
> <SOL> (198)
8015
-7.05
8016
8017
> <SOL_classification> (198)
8018
(A) low
8019
8020
> <smiles> (198)
8021
c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)cc2
8022
8023
$$$$
8024
2,2,4,6,6ﾴ-PCB
8025
RDKit 2D
8026
8027
17 18 0 0 0 0 0 0 0 0999 V2000
8028
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8029
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8030
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8031
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8032
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8033
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8034
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8035
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8036
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8037
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8038
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8039
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8040
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8041
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8042
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8043
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8044
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8045
1 2 1 0
8046
2 3 2 0
8047
3 4 1 0
8048
4 5 2 0
8049
5 6 1 0
8050
6 7 1 0
8051
6 8 2 0
8052
8 2 1 0
8053
8 9 1 0
8054
9 10 2 0
8055
10 11 1 0
8056
10 12 1 0
8057
12 13 2 0
8058
13 14 1 0
8059
13 15 1 0
8060
15 16 2 0
8061
16 9 1 0
8062
16 17 1 0
8063
M END
8064
> <ID> (199)
8065
252
8066
8067
> <NAME> (199)
8068
2,2,4,6,6ﾴ-PCB
8069
8070
> <SOL> (199)
8071
-7.32
8072
8073
> <SOL_classification> (199)
8074
(A) low
8075
8076
> <smiles> (199)
8077
Clc1cccc(Cl)c1c2c(Cl)cc(Cl)cc2Cl
8078
8079
$$$$
8080
2,3ﾴ,4,4ﾴ,5-PCB
8081
RDKit 2D
8082
8083
17 18 0 0 0 0 0 0 0 0999 V2000
8084
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8085
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8086
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8087
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8088
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8089
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8090
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8091
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8092
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8093
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8094
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8095
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8096
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8097
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8098
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8099
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8100
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8101
1 2 2 0
8102
2 3 1 0
8103
3 4 1 0
8104
3 5 2 0
8105
5 6 1 0
8106
5 7 1 0
8107
7 8 2 0
8108
8 1 1 0
8109
8 9 1 0
8110
9 10 2 0
8111
10 11 1 0
8112
10 12 1 0
8113
12 13 2 0
8114
13 14 1 0
8115
13 15 1 0
8116
15 16 1 0
8117
15 17 2 0
8118
17 9 1 0
8119
M END
8120
> <ID> (200)
8121
253
8122
8123
> <NAME> (200)
8124
2,3ﾴ,4,4ﾴ,5-PCB
8125
8126
> <SOL> (200)
8127
-7.39
8128
8129
> <SOL_classification> (200)
8130
(A) low
8131
8132
> <smiles> (200)
8133
c1cc(Cl)c(Cl)cc1c2c(Cl)cc(Cl)c(Cl)c2
8134
8135
$$$$
8136
2,2ﾴ,3,4,5-PCB
8137
RDKit 2D
8138
8139
17 18 0 0 0 0 0 0 0 0999 V2000
8140
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8141
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8142
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8143
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8144
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8145
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8146
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8147
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8148
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8149
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8150
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8151
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8152
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8153
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8154
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8155
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8156
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8157
1 2 2 0
8158
2 3 1 0
8159
2 4 1 0
8160
4 5 1 0
8161
4 6 2 0
8162
6 7 1 0
8163
6 8 1 0
8164
8 9 1 0
8165
8 10 2 0
8166
10 1 1 0
8167
10 11 1 0
8168
11 12 2 0
8169
12 13 1 0
8170
12 14 1 0
8171
14 15 2 0
8172
15 16 1 0
8173
16 17 2 0
8174
17 11 1 0
8175
M END
8176
> <ID> (201)
8177
254
8178
8179
> <NAME> (201)
8180
2,2ﾴ,3,4,5-PCB
8181
8182
> <SOL> (201)
8183
-7.21
8184
8185
> <SOL_classification> (201)
8186
(A) low
8187
8188
> <smiles> (201)
8189
c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)cccc2
8190
8191
$$$$
8192
2,2ﾴ,3,4,6-PCB
8193
RDKit 2D
8194
8195
17 18 0 0 0 0 0 0 0 0999 V2000
8196
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8197
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8198
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8199
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8200
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8201
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8202
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8203
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8204
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8205
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8206
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8207
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8208
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8209
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8210
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8211
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8212
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8213
1 2 1 0
8214
2 3 2 0
8215
3 4 1 0
8216
4 5 1 0
8217
4 6 2 0
8218
6 7 1 0
8219
6 8 1 0
8220
8 9 1 0
8221
8 10 2 0
8222
10 2 1 0
8223
10 11 1 0
8224
11 12 2 0
8225
12 13 1 0
8226
12 14 1 0
8227
14 15 2 0
8228
15 16 1 0
8229
16 17 2 0
8230
17 11 1 0
8231
M END
8232
> <ID> (202)
8233
255
8234
8235
> <NAME> (202)
8236
2,2ﾴ,3,4,6-PCB
8237
8238
> <SOL> (202)
8239
-7.43
8240
8241
> <SOL_classification> (202)
8242
(A) low
8243
8244
> <smiles> (202)
8245
Clc1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cccc2
8246
8247
$$$$
8248
2,2ﾴ,4,4ﾴ5,5ﾴ-PCB
8249
RDKit 2D
8250
8251
18 19 0 0 0 0 0 0 0 0999 V2000
8252
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8253
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8254
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8255
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8256
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8257
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8258
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8259
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8260
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8261
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8262
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8263
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8264
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8265
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8266
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8267
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8268
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8269
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8270
1 2 2 0
8271
2 3 1 0
8272
2 4 1 0
8273
4 5 1 0
8274
4 6 2 0
8275
6 7 1 0
8276
7 8 1 0
8277
7 9 2 0
8278
9 1 1 0
8279
9 10 1 0
8280
10 11 2 0
8281
11 12 1 0
8282
11 13 1 0
8283
13 14 2 0
8284
14 15 1 0
8285
14 16 1 0
8286
16 17 1 0
8287
16 18 2 0
8288
18 10 1 0
8289
M END
8290
> <ID> (203)
8291
257
8292
8293
> <NAME> (203)
8294
2,2ﾴ,4,4ﾴ5,5ﾴ-PCB
8295
8296
> <SOL> (203)
8297
-8.56
8298
8299
> <SOL_classification> (203)
8300
(A) low
8301
8302
> <smiles> (203)
8303
c1c(Cl)c(Cl)cc(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2
8304
8305
$$$$
8306
2,2ﾴ,3,3ﾴ,6,6ﾴ-PCB
8307
RDKit 2D
8308
8309
18 19 0 0 0 0 0 0 0 0999 V2000
8310
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8311
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8312
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8313
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8314
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8315
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8316
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8317
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8318
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8319
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8320
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8321
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8322
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8323
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8324
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8325
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8326
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8327
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8328
1 2 1 0
8329
2 3 2 0
8330
3 4 1 0
8331
4 5 1 0
8332
4 6 2 0
8333
6 7 1 0
8334
6 8 1 0
8335
8 9 2 0
8336
9 2 1 0
8337
9 10 1 0
8338
10 11 2 0
8339
11 12 1 0
8340
11 13 1 0
8341
13 14 1 0
8342
13 15 2 0
8343
15 16 1 0
8344
16 17 2 0
8345
17 10 1 0
8346
17 18 1 0
8347
M END
8348
> <ID> (204)
8349
258
8350
8351
> <NAME> (204)
8352
2,2ﾴ,3,3ﾴ,6,6ﾴ-PCB
8353
8354
> <SOL> (204)
8355
-8.65
8356
8357
> <SOL_classification> (204)
8358
(A) low
8359
8360
> <smiles> (204)
8361
Clc1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)ccc2Cl
8362
8363
$$$$
8364
2,2ﾴ,3,3ﾴ,5ﾴ,6-PCB
8365
RDKit 2D
8366
8367
18 19 0 0 0 0 0 0 0 0999 V2000
8368
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8369
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8370
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8371
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8372
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8373
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8374
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8375
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8376
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8377
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8378
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8379
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8380
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8381
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8382
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8383
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8384
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8385
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8386
1 2 1 0
8387
2 3 2 0
8388
3 4 1 0
8389
4 5 1 0
8390
4 6 2 0
8391
6 7 1 0
8392
6 8 1 0
8393
8 9 2 0
8394
9 2 1 0
8395
9 10 1 0
8396
10 11 2 0
8397
11 12 1 0
8398
11 13 1 0
8399
13 14 1 0
8400
13 15 2 0
8401
15 16 1 0
8402
16 17 1 0
8403
16 18 2 0
8404
18 10 1 0
8405
M END
8406
> <ID> (205)
8407
259
8408
8409
> <NAME> (205)
8410
2,2ﾴ,3,3ﾴ,5ﾴ,6-PCB
8411
8412
> <SOL> (205)
8413
-8.6
8414
8415
> <SOL_classification> (205)
8416
(A) low
8417
8418
> <smiles> (205)
8419
Clc1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)cc(Cl)c2
8420
8421
$$$$
8422
2,2ﾴ,3,4,4ﾴ,5ﾴ-PCB
8423
RDKit 2D
8424
8425
18 19 0 0 0 0 0 0 0 0999 V2000
8426
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8427
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8428
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8429
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8430
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8431
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8432
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8433
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8434
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8435
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8436
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8437
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8438
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8439
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8440
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8441
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8442
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8443
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8444
1 2 2 0
8445
2 3 1 0
8446
3 4 1 0
8447
3 5 2 0
8448
5 6 1 0
8449
5 7 1 0
8450
7 8 1 0
8451
7 9 2 0
8452
9 1 1 0
8453
9 10 1 0
8454
10 11 2 0
8455
11 12 1 0
8456
11 13 1 0
8457
13 14 2 0
8458
14 15 1 0
8459
14 16 1 0
8460
16 17 1 0
8461
16 18 2 0
8462
18 10 1 0
8463
M END
8464
> <ID> (206)
8465
260
8466
8467
> <NAME> (206)
8468
2,2ﾴ,3,4,4ﾴ,5ﾴ-PCB
8469
8470
> <SOL> (206)
8471
-8.32
8472
8473
> <SOL_classification> (206)
8474
(A) low
8475
8476
> <smiles> (206)
8477
c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2
8478
8479
$$$$
8480
2,2ﾴ,3,5,5ﾴ,6-PCB
8481
RDKit 2D
8482
8483
18 19 0 0 0 0 0 0 0 0999 V2000
8484
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8485
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8486
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8487
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8488
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8489
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8490
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8491
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8492
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8493
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8494
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8495
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8496
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8497
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8498
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8499
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8500
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8501
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8502
1 2 1 0
8503
2 3 2 0
8504
3 4 1 0
8505
3 5 1 0
8506
5 6 2 0
8507
6 7 1 0
8508
6 8 1 0
8509
8 9 1 0
8510
8 10 2 0
8511
10 2 1 0
8512
10 11 1 0
8513
11 12 2 0
8514
12 13 1 0
8515
12 14 1 0
8516
14 15 2 0
8517
15 16 1 0
8518
16 17 1 0
8519
16 18 2 0
8520
18 11 1 0
8521
M END
8522
> <ID> (207)
8523
262
8524
8525
> <NAME> (207)
8526
2,2ﾴ,3,5,5ﾴ,6-PCB
8527
8528
> <SOL> (207)
8529
-7.42
8530
8531
> <SOL_classification> (207)
8532
(A) low
8533
8534
> <smiles> (207)
8535
Clc1c(Cl)cc(Cl)c(Cl)c1c2c(Cl)ccc(Cl)c2
8536
8537
$$$$
8538
2,2ﾴ,4,4ﾴ,6,6ﾴ-PCB
8539
RDKit 2D
8540
8541
18 19 0 0 0 0 0 0 0 0999 V2000
8542
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8543
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8544
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8545
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8546
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8547
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8548
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8549
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8550
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8551
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8552
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8553
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8554
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8555
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8556
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8557
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8558
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8559
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8560
1 2 1 0
8561
2 3 2 0
8562
3 4 1 0
8563
3 5 1 0
8564
5 6 2 0
8565
6 7 1 0
8566
6 8 1 0
8567
8 9 2 0
8568
9 2 1 0
8569
9 10 1 0
8570
10 11 2 0
8571
11 12 1 0
8572
11 13 1 0
8573
13 14 2 0
8574
14 15 1 0
8575
14 16 1 0
8576
16 17 2 0
8577
17 10 1 0
8578
17 18 1 0
8579
M END
8580
> <ID> (208)
8581
263
8582
8583
> <NAME> (208)
8584
2,2ﾴ,4,4ﾴ,6,6ﾴ-PCB
8585
8586
> <SOL> (208)
8587
-8.71
8588
8589
> <SOL_classification> (208)
8590
(A) low
8591
8592
> <smiles> (208)
8593
Clc1c(Cl)cc(Cl)cc1c2c(Cl)cc(Cl)cc2Cl
8594
8595
$$$$
8596
2,3,3ﾴ,4,4ﾴ,5-PCB
8597
RDKit 2D
8598
8599
18 19 0 0 0 0 0 0 0 0999 V2000
8600
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8601
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8602
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8603
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8604
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8605
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8606
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8607
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8608
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8609
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8610
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8611
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8612
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8613
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8614
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8615
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8616
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8617
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8618
1 2 2 0
8619
2 3 1 0
8620
3 4 1 0
8621
3 5 2 0
8622
5 6 1 0
8623
5 7 1 0
8624
7 8 2 0
8625
8 1 1 0
8626
8 9 1 0
8627
9 10 2 0
8628
10 11 1 0
8629
10 12 1 0
8630
12 13 1 0
8631
12 14 2 0
8632
14 15 1 0
8633
14 16 1 0
8634
16 17 1 0
8635
16 18 2 0
8636
18 9 1 0
8637
M END
8638
> <ID> (209)
8639
264
8640
8641
> <NAME> (209)
8642
2,3,3ﾴ,4,4ﾴ,5-PCB
8643
8644
> <SOL> (209)
8645
-7.82
8646
8647
> <SOL_classification> (209)
8648
(A) low
8649
8650
> <smiles> (209)
8651
c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
8652
8653
$$$$
8654
2,3,3ﾴ,4,4ﾴ6-PCB
8655
RDKit 2D
8656
8657
18 19 0 0 0 0 0 0 0 0999 V2000
8658
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8659
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8660
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8661
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8662
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8663
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8664
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8665
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8666
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8667
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8668
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8669
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8670
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8671
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8672
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8673
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8674
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8675
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8676
1 2 2 0
8677
2 3 1 0
8678
3 4 1 0
8679
3 5 2 0
8680
5 6 1 0
8681
5 7 1 0
8682
7 8 2 0
8683
8 1 1 0
8684
8 9 1 0
8685
9 10 2 0
8686
10 11 1 0
8687
10 12 1 0
8688
12 13 1 0
8689
12 14 2 0
8690
14 15 1 0
8691
14 16 1 0
8692
16 17 2 0
8693
17 9 1 0
8694
17 18 1 0
8695
M END
8696
> <ID> (210)
8697
265
8698
8699
> <NAME> (210)
8700
2,3,3ﾴ,4,4ﾴ6-PCB
8701
8702
> <SOL> (210)
8703
-7.66
8704
8705
> <SOL_classification> (210)
8706
(A) low
8707
8708
> <smiles> (210)
8709
c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)cc2Cl
8710
8711
$$$$
8712
2,2ﾴ,3,3ﾴ,4,5-PCB
8713
RDKit 2D
8714
8715
18 19 0 0 0 0 0 0 0 0999 V2000
8716
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8717
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8718
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8719
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8720
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8721
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8722
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8723
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8724
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8725
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8726
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8727
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8728
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8729
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8730
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8731
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8732
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8733
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8734
1 2 2 0
8735
2 3 1 0
8736
3 4 2 0
8737
4 5 1 0
8738
4 6 1 0
8739
6 7 1 0
8740
6 8 2 0
8741
8 1 1 0
8742
8 9 1 0
8743
9 10 2 0
8744
10 11 1 0
8745
10 12 1 0
8746
12 13 1 0
8747
12 14 2 0
8748
14 15 1 0
8749
14 16 1 0
8750
16 17 1 0
8751
16 18 2 0
8752
18 9 1 0
8753
M END
8754
> <ID> (211)
8755
267
8756
8757
> <NAME> (211)
8758
2,2ﾴ,3,3ﾴ,4,5-PCB
8759
8760
> <SOL> (211)
8761
-8.42
8762
8763
> <SOL_classification> (211)
8764
(A) low
8765
8766
> <smiles> (211)
8767
c1ccc(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
8768
8769
$$$$
8770
2,2ﾴ,3,4,4ﾴ,5ﾴ,6-PCB
8771
RDKit 2D
8772
8773
19 20 0 0 0 0 0 0 0 0999 V2000
8774
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8775
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8776
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8777
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8778
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8779
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8780
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8781
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8782
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8783
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8784
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8785
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8786
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8787
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8788
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8789
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8790
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8791
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8792
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8793
1 2 1 0
8794
2 3 2 0
8795
3 4 1 0
8796
4 5 1 0
8797
4 6 2 0
8798
6 7 1 0
8799
6 8 1 0
8800
8 9 1 0
8801
8 10 2 0
8802
10 2 1 0
8803
10 11 1 0
8804
11 12 2 0
8805
12 13 1 0
8806
12 14 1 0
8807
14 15 2 0
8808
15 16 1 0
8809
15 17 1 0
8810
17 18 1 0
8811
17 19 2 0
8812
19 11 1 0
8813
M END
8814
> <ID> (212)
8815
268
8816
8817
> <NAME> (212)
8818
2,2ﾴ,3,4,4ﾴ,5ﾴ,6-PCB
8819
8820
> <SOL> (212)
8821
-7.92
8822
8823
> <SOL_classification> (212)
8824
(A) low
8825
8826
> <smiles> (212)
8827
Clc1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2
8828
8829
$$$$
8830
2,2ﾴ,3,3ﾴ,4,4ﾴ,6-PCB
8831
RDKit 2D
8832
8833
19 20 0 0 0 0 0 0 0 0999 V2000
8834
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8835
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8836
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8837
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8838
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8839
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8840
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8841
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8842
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8843
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8844
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8845
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8846
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8847
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8848
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8849
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8850
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8851
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8852
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8853
1 2 2 0
8854
2 3 1 0
8855
3 4 1 0
8856
3 5 2 0
8857
5 6 1 0
8858
5 7 1 0
8859
7 8 1 0
8860
7 9 2 0
8861
9 1 1 0
8862
9 10 1 0
8863
10 11 2 0
8864
11 12 1 0
8865
11 13 1 0
8866
13 14 1 0
8867
13 15 2 0
8868
15 16 1 0
8869
15 17 1 0
8870
17 18 2 0
8871
18 10 1 0
8872
18 19 1 0
8873
M END
8874
> <ID> (213)
8875
269
8876
8877
> <NAME> (213)
8878
2,2ﾴ,3,3ﾴ,4,4ﾴ,6-PCB
8879
8880
> <SOL> (213)
8881
-8.3
8882
8883
> <SOL_classification> (213)
8884
(A) low
8885
8886
> <smiles> (213)
8887
c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2Cl
8888
8889
$$$$
8890
2,2ﾴ,3,4,5,5ﾴ,6-PCB
8891
RDKit 2D
8892
8893
19 20 0 0 0 0 0 0 0 0999 V2000
8894
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8895
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8896
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8897
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8898
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8899
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8900
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8901
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8902
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8903
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8904
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8905
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8906
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8907
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8908
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8909
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8910
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8911
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8912
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8913
1 2 2 0
8914
2 3 1 0
8915
2 4 1 0
8916
4 5 2 0
8917
5 6 1 0
8918
6 7 1 0
8919
6 8 2 0
8920
8 1 1 0
8921
8 9 1 0
8922
9 10 2 0
8923
10 11 1 0
8924
10 12 1 0
8925
12 13 1 0
8926
12 14 2 0
8927
14 15 1 0
8928
14 16 1 0
8929
16 17 1 0
8930
16 18 2 0
8931
18 9 1 0
8932
18 19 1 0
8933
M END
8934
> <ID> (214)
8935
270
8936
8937
> <NAME> (214)
8938
2,2ﾴ,3,4,5,5ﾴ,6-PCB
8939
8940
> <SOL> (214)
8941
-8.94
8942
8943
> <SOL_classification> (214)
8944
(A) low
8945
8946
> <smiles> (214)
8947
c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
8948
8949
$$$$
8950
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ-PCB
8951
RDKit 2D
8952
8953
20 21 0 0 0 0 0 0 0 0999 V2000
8954
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8955
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8956
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8957
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8958
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8959
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8960
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8961
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8962
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8963
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8964
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8965
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8966
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8967
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8968
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8969
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8970
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8971
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8972
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8973
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8974
1 2 2 0
8975
2 3 1 0
8976
2 4 1 0
8977
4 5 1 0
8978
4 6 2 0
8979
6 7 1 0
8980
6 8 1 0
8981
8 9 1 0
8982
8 10 2 0
8983
10 1 1 0
8984
10 11 1 0
8985
11 12 2 0
8986
12 13 1 0
8987
12 14 1 0
8988
14 15 1 0
8989
14 16 2 0
8990
16 17 1 0
8991
16 18 1 0
8992
18 19 1 0
8993
18 20 2 0
8994
20 11 1 0
8995
M END
8996
> <ID> (215)
8997
272
8998
8999
> <NAME> (215)
9000
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ-PCB
9001
9002
> <SOL> (215)
9003
-9.16
9004
9005
> <SOL_classification> (215)
9006
(A) low
9007
9008
> <smiles> (215)
9009
c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2
9010
9011
$$$$
9012
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6-PCB
9013
RDKit 2D
9014
9015
21 22 0 0 0 0 0 0 0 0999 V2000
9016
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9017
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9018
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9019
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9020
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9021
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9022
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9023
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9024
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9025
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9026
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9027
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9028
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9029
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9030
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9031
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9032
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9033
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9034
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9035
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9036
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9037
1 2 2 0
9038
2 3 1 0
9039
2 4 1 0
9040
4 5 1 0
9041
4 6 2 0
9042
6 7 1 0
9043
6 8 1 0
9044
8 9 1 0
9045
8 10 2 0
9046
10 1 1 0
9047
10 11 1 0
9048
11 12 2 0
9049
12 13 1 0
9050
12 14 1 0
9051
14 15 1 0
9052
14 16 2 0
9053
16 17 1 0
9054
16 18 1 0
9055
18 19 1 0
9056
18 20 2 0
9057
20 11 1 0
9058
20 21 1 0
9059
M END
9060
> <ID> (216)
9061
273
9062
9063
> <NAME> (216)
9064
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6-PCB
9065
9066
> <SOL> (216)
9067
-10.26
9068
9069
> <SOL_classification> (216)
9070
(A) low
9071
9072
> <smiles> (216)
9073
c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
9074
9075
$$$$
9076
2,2ﾴ,3,3ﾴ,4,5,5ﾴ,6,6ﾴ-PCB
9077
RDKit 2D
9078
9079
21 22 0 0 0 0 0 0 0 0999 V2000
9080
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9081
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9082
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9083
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9084
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9085
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9086
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9087
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9088
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9089
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9090
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9091
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9092
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9093
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9094
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9095
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9096
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9097
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9098
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9099
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9100
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9101
1 2 1 0
9102
2 3 2 0
9103
3 4 1 0
9104
3 5 1 0
9105
5 6 1 0
9106
5 7 2 0
9107
7 8 1 0
9108
7 9 1 0
9109
9 10 1 0
9110
9 11 2 0
9111
11 2 1 0
9112
11 12 1 0
9113
12 13 2 0
9114
13 14 1 0
9115
13 15 1 0
9116
15 16 1 0
9117
15 17 2 0
9118
17 18 1 0
9119
18 19 1 0
9120
18 20 2 0
9121
20 12 1 0
9122
20 21 1 0
9123
M END
9124
> <ID> (217)
9125
274
9126
9127
> <NAME> (217)
9128
2,2ﾴ,3,3ﾴ,4,5,5ﾴ,6,6ﾴ-PCB
9129
9130
> <SOL> (217)
9131
-10.41
9132
9133
> <SOL_classification> (217)
9134
(A) low
9135
9136
> <smiles> (217)
9137
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl
9138
9139
$$$$
9140
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6,6ﾴ-PCB
9141
RDKit 2D
9142
9143
22 23 0 0 0 0 0 0 0 0999 V2000
9144
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9145
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9146
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9147
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9148
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9149
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9150
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9151
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9152
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9153
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9154
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9155
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9156
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9157
-2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9158
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9159
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9160
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9161
0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9162
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9163
2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9164
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9165
2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9166
1 2 1 0
9167
2 3 2 0
9168
3 4 1 0
9169
3 5 1 0
9170
5 6 1 0
9171
5 7 2 0
9172
7 8 1 0
9173
7 9 1 0
9174
9 10 1 0
9175
9 11 2 0
9176
11 2 1 0
9177
11 12 1 0
9178
12 13 2 0
9179
13 14 1 0
9180
13 15 1 0
9181
15 16 1 0
9182
15 17 2 0
9183
17 18 1 0
9184
17 19 1 0
9185
19 20 1 0
9186
19 21 2 0
9187
21 12 1 0
9188
21 22 1 0
9189
M END
9190
> <ID> (218)
9191
275
9192
9193
> <NAME> (218)
9194
2,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6,6ﾴ-PCB
9195
9196
> <SOL> (218)
9197
-11.62
9198
9199
> <SOL_classification> (218)
9200
(A) low
9201
9202
> <smiles> (218)
9203
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
9204
9205
$$$$
9206
p,pﾴ-DDE
9207
RDKit 2D
9208
9209
18 19 0 0 0 0 0 0 0 0999 V2000
9210
4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9211
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9212
3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9213
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9214
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9215
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9216
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9217
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9218
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9219
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9220
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9221
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9222
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9223
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9224
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9225
2.5806 -7.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9226
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9227
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9228
1 2 1 0
9229
2 3 1 0
9230
2 4 2 3
9231
4 5 1 0
9232
5 6 2 0
9233
6 7 1 0
9234
7 8 2 0
9235
8 9 1 0
9236
8 10 1 0
9237
10 11 2 0
9238
11 5 1 0
9239
4 12 1 0
9240
12 13 2 0
9241
13 14 1 0
9242
14 15 2 0
9243
15 16 1 0
9244
15 17 1 0
9245
17 18 2 0
9246
18 12 1 0
9247
M END
9248
> <ID> (219)
9249
277
9250
9251
> <NAME> (219)
9252
p,pﾴ-DDE
9253
9254
> <SOL> (219)
9255
-6.9
9256
9257
> <SOL_classification> (219)
9258
(A) low
9259
9260
> <smiles> (219)
9261
ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
9262
9263
$$$$
9264
2-chloronaphthalene
9265
RDKit 2D
9266
9267
11 12 0 0 0 0 0 0 0 0999 V2000
9268
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9269
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9270
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9271
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9272
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9273
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9274
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9275
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9276
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9277
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9278
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9279
1 2 1 0
9280
2 3 2 0
9281
3 4 1 0
9282
4 5 2 0
9283
5 6 1 0
9284
2 7 1 0
9285
7 8 2 0
9286
8 9 1 0
9287
1 10 1 0
9288
10 9 2 0
9289
1 11 2 0
9290
11 5 1 0
9291
M END
9292
> <ID> (220)
9293
278
9294
9295
> <NAME> (220)
9296
2-chloronaphthalene
9297
9298
> <SOL> (220)
9299
-4.14
9300
9301
> <SOL_classification> (220)
9302
(A) low
9303
9304
> <smiles> (220)
9305
c(c(ccc1Cl)ccc2)(c2)c1
9306
9307
$$$$
9308
1-chloronaphthalene
9309
RDKit 2D
9310
9311
11 12 0 0 0 0 0 0 0 0999 V2000
9312
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9313
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9314
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9315
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9316
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9317
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9318
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9319
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9320
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9321
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9322
-1.2928 2.6973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9323
1 2 2 0
9324
2 3 1 0
9325
3 4 2 0
9326
4 5 1 0
9327
5 6 2 0
9328
6 7 1 0
9329
7 8 2 0
9330
8 9 1 0
9331
9 4 1 0
9332
9 10 2 0
9333
10 1 1 0
9334
10 11 1 0
9335
M END
9336
> <ID> (221)
9337
279
9338
9339
> <NAME> (221)
9340
1-chloronaphthalene
9341
9342
> <SOL> (221)
9343
-3.93
9344
9345
> <SOL_classification> (221)
9346
(A) low
9347
9348
> <smiles> (221)
9349
c1ccc2ccccc2c1Cl
9350
9351
$$$$
9352
1-bromonapthtalene
9353
RDKit 2D
9354
9355
11 12 0 0 0 0 0 0 0 0999 V2000
9356
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9357
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9358
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9359
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9360
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9361
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9362
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9363
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9364
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9365
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9366
-1.2928 2.6973 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
9367
1 2 2 0
9368
2 3 1 0
9369
3 4 2 0
9370
4 5 1 0
9371
5 6 2 0
9372
6 7 1 0
9373
7 8 2 0
9374
8 9 1 0
9375
9 4 1 0
9376
9 10 2 0
9377
10 1 1 0
9378
10 11 1 0
9379
M END
9380
> <ID> (222)
9381
280
9382
9383
> <NAME> (222)
9384
1-bromonapthtalene
9385
9386
> <SOL> (222)
9387
-4.35
9388
9389
> <SOL_classification> (222)
9390
(A) low
9391
9392
> <smiles> (222)
9393
c1ccc2ccccc2c1Br
9394
9395
$$$$
9396
1-butanol
9397
RDKit 2D
9398
9399
5 4 0 0 0 0 0 0 0 0999 V2000
9400
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9401
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9402
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9403
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9404
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9405
1 2 1 0
9406
2 3 1 0
9407
3 4 1 0
9408
4 5 1 0
9409
M END
9410
> <ID> (223)
9411
282
9412
9413
> <NAME> (223)
9414
1-butanol
9415
9416
> <SOL> (223)
9417
0
9418
9419
> <SOL_classification> (223)
9420
(C) high
9421
9422
> <smiles> (223)
9423
CCCCO
9424
9425
$$$$
9426
2-butanol
9427
RDKit 2D
9428
9429
5 4 0 0 0 0 0 0 0 0999 V2000
9430
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9431
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9432
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9433
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9434
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9435
1 2 1 0
9436
2 3 1 0
9437
3 4 1 0
9438
3 5 1 0
9439
M END
9440
> <ID> (224)
9441
283
9442
9443
> <NAME> (224)
9444
2-butanol
9445
9446
> <SOL> (224)
9447
0.43
9448
9449
> <SOL_classification> (224)
9450
(C) high
9451
9452
> <smiles> (224)
9453
CCC(O)C
9454
9455
$$$$
9456
2-methylpropanol
9457
RDKit 2D
9458
9459
5 4 0 0 0 0 0 0 0 0999 V2000
9460
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9461
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9462
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9463
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9464
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9465
1 2 1 0
9466
2 3 1 0
9467
3 4 1 0
9468
3 5 1 0
9469
M END
9470
> <ID> (225)
9471
284
9472
9473
> <NAME> (225)
9474
2-methylpropanol
9475
9476
> <SOL> (225)
9477
0.04
9478
9479
> <SOL_classification> (225)
9480
(C) high
9481
9482
> <smiles> (225)
9483
OCC(C)C
9484
9485
$$$$
9486
1-pentanol
9487
RDKit 2D
9488
9489
6 5 0 0 0 0 0 0 0 0999 V2000
9490
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9491
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9492
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9493
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9494
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9495
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9496
1 2 1 0
9497
2 3 1 0
9498
3 4 1 0
9499
4 5 1 0
9500
5 6 1 0
9501
M END
9502
> <ID> (226)
9503
285
9504
9505
> <NAME> (226)
9506
1-pentanol
9507
9508
> <SOL> (226)
9509
-0.6
9510
9511
> <SOL_classification> (226)
9512
(C) high
9513
9514
> <smiles> (226)
9515
CCCCCO
9516
9517
$$$$
9518
3-pentanol
9519
RDKit 2D
9520
9521
6 5 0 0 0 0 0 0 0 0999 V2000
9522
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9523
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9524
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9525
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9526
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9527
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9528
1 2 1 0
9529
2 3 1 0
9530
3 4 1 0
9531
3 5 1 0
9532
5 6 1 0
9533
M END
9534
> <ID> (227)
9535
287
9536
9537
> <NAME> (227)
9538
3-pentanol
9539
9540
> <SOL> (227)
9541
-0.24
9542
9543
> <SOL_classification> (227)
9544
(C) high
9545
9546
> <smiles> (227)
9547
CCC(O)CC
9548
9549
$$$$
9550
2-ethyl-2-propanol
9551
RDKit 2D
9552
9553
6 5 0 0 0 0 0 0 0 0999 V2000
9554
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9555
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9556
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9557
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9558
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9559
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9560
1 2 1 0
9561
2 3 1 0
9562
2 4 1 0
9563
4 5 1 0
9564
2 6 1 0
9565
M END
9566
> <ID> (228)
9567
288
9568
9569
> <NAME> (228)
9570
2-ethyl-2-propanol
9571
9572
> <SOL> (228)
9573
0.08
9574
9575
> <SOL_classification> (228)
9576
(C) high
9577
9578
> <smiles> (228)
9579
CC(O)(CC)C
9580
9581
$$$$
9582
2-methyl-1-butanol
9583
RDKit 2D
9584
9585
6 5 0 0 0 0 0 0 0 0999 V2000
9586
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9587
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9588
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9589
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9590
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9591
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9592
1 2 1 0
9593
2 3 1 0
9594
3 4 1 0
9595
3 5 1 0
9596
5 6 1 0
9597
M END
9598
> <ID> (229)
9599
289
9600
9601
> <NAME> (229)
9602
2-methyl-1-butanol
9603
9604
> <SOL> (229)
9605
-0.47
9606
9607
> <SOL_classification> (229)
9608
(C) high
9609
9610
> <smiles> (229)
9611
CCC(C)CO
9612
9613
$$$$
9614
isopentanol
9615
RDKit 2D
9616
9617
6 5 0 0 0 0 0 0 0 0999 V2000
9618
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9619
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9620
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9621
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9622
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9623
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9624
1 2 1 0
9625
2 3 1 0
9626
3 4 1 0
9627
4 5 1 0
9628
4 6 1 0
9629
M END
9630
> <ID> (230)
9631
290
9632
9633
> <NAME> (230)
9634
isopentanol
9635
9636
> <SOL> (230)
9637
-0.52
9638
9639
> <SOL_classification> (230)
9640
(C) high
9641
9642
> <smiles> (230)
9643
OCCC(C)C
9644
9645
$$$$
9646
3-methyl-2-butanol
9647
RDKit 2D
9648
9649
6 5 0 0 0 0 0 0 0 0999 V2000
9650
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9651
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9652
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9653
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9654
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9655
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9656
1 2 1 0
9657
2 3 1 0
9658
3 4 1 0
9659
3 5 1 0
9660
2 6 1 0
9661
M END
9662
> <ID> (231)
9663
292
9664
9665
> <NAME> (231)
9666
3-methyl-2-butanol
9667
9668
> <SOL> (231)
9669
-0.2
9670
9671
> <SOL_classification> (231)
9672
(C) high
9673
9674
> <smiles> (231)
9675
OC(C(C)C)C
9676
9677
$$$$
9678
1-hexanol
9679
RDKit 2D
9680
9681
7 6 0 0 0 0 0 0 0 0999 V2000
9682
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9683
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9684
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9685
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9686
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9687
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9688
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9689
1 2 1 0
9690
2 3 1 0
9691
3 4 1 0
9692
4 5 1 0
9693
5 6 1 0
9694
6 7 1 0
9695
M END
9696
> <ID> (232)
9697
293
9698
9699
> <NAME> (232)
9700
1-hexanol
9701
9702
> <SOL> (232)
9703
-1.24
9704
9705
> <SOL_classification> (232)
9706
(B) medium
9707
9708
> <smiles> (232)
9709
CCCCCCO
9710
9711
$$$$
9712
3-hexanol
9713
RDKit 2D
9714
9715
7 6 0 0 0 0 0 0 0 0999 V2000
9716
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9717
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9718
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9719
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9720
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9721
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9722
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9723
1 2 1 0
9724
2 3 1 0
9725
3 4 1 0
9726
3 5 1 0
9727
5 6 1 0
9728
6 7 1 0
9729
M END
9730
> <ID> (233)
9731
294
9732
9733
> <NAME> (233)
9734
3-hexanol
9735
9736
> <SOL> (233)
9737
-0.8
9738
9739
> <SOL_classification> (233)
9740
(C) high
9741
9742
> <smiles> (233)
9743
CCC(O)CCC
9744
9745
$$$$
9746
2-hexanol
9747
RDKit 2D
9748
9749
7 6 0 0 0 0 0 0 0 0999 V2000
9750
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9751
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9752
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9753
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9754
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9755
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9756
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9757
1 2 1 0
9758
2 3 1 0
9759
2 4 1 0
9760
4 5 1 0
9761
5 6 1 0
9762
6 7 1 0
9763
M END
9764
> <ID> (234)
9765
295
9766
9767
> <NAME> (234)
9768
2-hexanol
9769
9770
> <SOL> (234)
9771
-0.89
9772
9773
> <SOL_classification> (234)
9774
(C) high
9775
9776
> <smiles> (234)
9777
CC(O)CCCC
9778
9779
$$$$
9780
2-methyl-3-pentanol
9781
RDKit 2D
9782
9783
7 6 0 0 0 0 0 0 0 0999 V2000
9784
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9785
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9786
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9787
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9788
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9789
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9790
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9791
1 2 1 0
9792
2 3 1 0
9793
3 4 1 0
9794
3 5 1 0
9795
5 6 1 0
9796
5 7 1 0
9797
M END
9798
> <ID> (235)
9799
297
9800
9801
> <NAME> (235)
9802
2-methyl-3-pentanol
9803
9804
> <SOL> (235)
9805
-0.7
9806
9807
> <SOL_classification> (235)
9808
(C) high
9809
9810
> <smiles> (235)
9811
CCC(O)C(C)C
9812
9813
$$$$
9814
4-methyl-2-pentanol
9815
RDKit 2D
9816
9817
7 6 0 0 0 0 0 0 0 0999 V2000
9818
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9819
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9820
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9821
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9822
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9823
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9824
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9825
1 2 1 0
9826
2 3 1 0
9827
3 4 1 0
9828
4 5 1 0
9829
4 6 1 0
9830
2 7 1 0
9831
M END
9832
> <ID> (236)
9833
298
9834
9835
> <NAME> (236)
9836
4-methyl-2-pentanol
9837
9838
> <SOL> (236)
9839
-0.8
9840
9841
> <SOL_classification> (236)
9842
(C) high
9843
9844
> <smiles> (236)
9845
OC(CC(C)C)C
9846
9847
$$$$
9848
2-methyl-2-pentanol
9849
RDKit 2D
9850
9851
7 6 0 0 0 0 0 0 0 0999 V2000
9852
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9853
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9854
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9855
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9856
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9857
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9858
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9859
1 2 1 0
9860
2 3 1 0
9861
3 4 1 0
9862
4 5 1 0
9863
2 6 1 0
9864
2 7 1 0
9865
M END
9866
> <ID> (237)
9867
299
9868
9869
> <NAME> (237)
9870
2-methyl-2-pentanol
9871
9872
> <SOL> (237)
9873
-0.49
9874
9875
> <SOL_classification> (237)
9876
(C) high
9877
9878
> <smiles> (237)
9879
OC(CCC)(C)C
9880
9881
$$$$
9882
2-methyl-1-pentanol
9883
RDKit 2D
9884
9885
7 6 0 0 0 0 0 0 0 0999 V2000
9886
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9887
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9888
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9889
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9890
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9891
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9892
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9893
1 2 1 0
9894
2 3 1 0
9895
3 4 1 0
9896
4 5 1 0
9897
5 6 1 0
9898
3 7 1 0
9899
M END
9900
> <ID> (238)
9901
300
9902
9903
> <NAME> (238)
9904
2-methyl-1-pentanol
9905
9906
> <SOL> (238)
9907
-1.11
9908
9909
> <SOL_classification> (238)
9910
(B) medium
9911
9912
> <smiles> (238)
9913
OCC(CCC)C
9914
9915
$$$$
9916
2,2-dimethyl-1-butanol
9917
RDKit 2D
9918
9919
7 6 0 0 0 0 0 0 0 0999 V2000
9920
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9921
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9922
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9923
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9924
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9925
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9926
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9927
1 2 1 0
9928
2 3 1 0
9929
3 4 1 0
9930
3 5 1 0
9931
3 6 1 0
9932
6 7 1 0
9933
M END
9934
> <ID> (239)
9935
302
9936
9937
> <NAME> (239)
9938
2,2-dimethyl-1-butanol
9939
9940
> <SOL> (239)
9941
-1.04
9942
9943
> <SOL_classification> (239)
9944
(B) medium
9945
9946
> <smiles> (239)
9947
CCC(C)(C)CO
9948
9949
$$$$
9950
3,3-dimethyl-1-butanol
9951
RDKit 2D
9952
9953
7 6 0 0 0 0 0 0 0 0999 V2000
9954
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9955
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9956
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9957
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9958
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9959
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9960
4.9391 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9961
1 2 1 0
9962
2 3 1 0
9963
3 4 1 0
9964
4 5 1 0
9965
4 6 1 0
9966
4 7 1 0
9967
M END
9968
> <ID> (240)
9969
303
9970
9971
> <NAME> (240)
9972
3,3-dimethyl-1-butanol
9973
9974
> <SOL> (240)
9975
-0.5
9976
9977
> <SOL_classification> (240)
9978
(C) high
9979
9980
> <smiles> (240)
9981
OCCC(C)(C)C
9982
9983
$$$$
9984
2-ethyl-1-butanol
9985
RDKit 2D
9986
9987
7 6 0 0 0 0 0 0 0 0999 V2000
9988
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9989
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9991
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9992
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9993
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995
1 2 1 0
9996
2 3 1 0
9997
3 4 1 0
9998
4 5 1 0
9999
3 6 1 0
10000
6 7 1 0
10001
M END
10002
> <ID> (241)
10003
304
10004
10005
> <NAME> (241)
10006
2-ethyl-1-butanol
10007
10008
> <SOL> (241)
10009
-1.17
10010
10011
> <SOL_classification> (241)
10012
(B) medium
10013
10014
> <smiles> (241)
10015
OCC(CC)CC
10016
10017
$$$$
10018
3-methyl-2-pentanol
10019
RDKit 2D
10020
10021
7 6 0 0 0 0 0 0 0 0999 V2000
10022
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10023
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10024
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10025
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10026
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10027
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10028
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10029
1 2 1 0
10030
2 3 1 0
10031
2 4 1 0
10032
4 5 1 0
10033
4 6 1 0
10034
6 7 1 0
10035
M END
10036
> <ID> (242)
10037
305
10038
10039
> <NAME> (242)
10040
3-methyl-2-pentanol
10041
10042
> <SOL> (242)
10043
-0.72
10044
10045
> <SOL_classification> (242)
10046
(C) high
10047
10048
> <smiles> (242)
10049
CC(O)C(C)CC
10050
10051
$$$$
10052
3-methyl-3-pentanol
10053
RDKit 2D
10054
10055
7 6 0 0 0 0 0 0 0 0999 V2000
10056
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10057
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10058
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10059
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10060
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10061
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10062
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10063
1 2 1 0
10064
2 3 1 0
10065
3 4 1 0
10066
2 5 1 0
10067
5 6 1 0
10068
2 7 1 0
10069
M END
10070
> <ID> (243)
10071
307
10072
10073
> <NAME> (243)
10074
3-methyl-3-pentanol
10075
10076
> <SOL> (243)
10077
-0.38
10078
10079
> <SOL_classification> (243)
10080
(C) high
10081
10082
> <smiles> (243)
10083
OC(CC)(CC)C
10084
10085
$$$$
10086
2,3-dimethyl-2-butanol
10087
RDKit 2D
10088
10089
7 6 0 0 0 0 0 0 0 0999 V2000
10090
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10091
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10092
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10093
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10094
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10095
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10096
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10097
1 2 1 0
10098
2 3 1 0
10099
2 4 1 0
10100
2 5 1 0
10101
5 6 1 0
10102
5 7 1 0
10103
M END
10104
> <ID> (244)
10105
308
10106
10107
> <NAME> (244)
10108
2,3-dimethyl-2-butanol
10109
10110
> <SOL> (244)
10111
-0.41
10112
10113
> <SOL_classification> (244)
10114
(C) high
10115
10116
> <smiles> (244)
10117
CC(O)(C)C(C)C
10118
10119
$$$$
10120
cyclohexanol
10121
RDKit 2D
10122
10123
7 7 0 0 0 0 0 0 0 0999 V2000
10124
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10125
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10126
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10127
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10128
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10129
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10130
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10131
1 2 1 0
10132
2 3 1 0
10133
3 4 1 0
10134
4 5 1 0
10135
5 6 1 0
10136
6 1 1 0
10137
6 7 1 0
10138
M END
10139
> <ID> (245)
10140
309
10141
10142
> <NAME> (245)
10143
cyclohexanol
10144
10145
> <SOL> (245)
10146
-0.44
10147
10148
> <SOL_classification> (245)
10149
(C) high
10150
10151
> <smiles> (245)
10152
C1CCCCC1O
10153
10154
$$$$
10155
1-heptanol
10156
RDKit 2D
10157
10158
8 7 0 0 0 0 0 0 0 0999 V2000
10159
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10160
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10161
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10162
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10163
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10164
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10165
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10166
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10167
1 2 1 0
10168
2 3 1 0
10169
3 4 1 0
10170
4 5 1 0
10171
5 6 1 0
10172
6 7 1 0
10173
7 8 1 0
10174
M END
10175
> <ID> (246)
10176
310
10177
10178
> <NAME> (246)
10179
1-heptanol
10180
10181
> <SOL> (246)
10182
-1.81
10183
10184
> <SOL_classification> (246)
10185
(B) medium
10186
10187
> <smiles> (246)
10188
OCCCCCCC
10189
10190
$$$$
10191
3-heptanol
10192
RDKit 2D
10193
10194
8 7 0 0 0 0 0 0 0 0999 V2000
10195
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10196
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10197
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10198
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10199
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10200
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10201
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10202
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10203
1 2 1 0
10204
2 3 1 0
10205
3 4 1 0
10206
4 5 1 0
10207
5 6 1 0
10208
5 7 1 0
10209
7 8 1 0
10210
M END
10211
> <ID> (247)
10212
312
10213
10214
> <NAME> (247)
10215
3-heptanol
10216
10217
> <SOL> (247)
10218
-1.47
10219
10220
> <SOL_classification> (247)
10221
(B) medium
10222
10223
> <smiles> (247)
10224
CCCCC(O)CC
10225
10226
$$$$
10227
4-heptanol
10228
RDKit 2D
10229
10230
8 7 0 0 0 0 0 0 0 0999 V2000
10231
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10232
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10233
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10234
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10235
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10236
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10237
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10238
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10239
1 2 1 0
10240
2 3 1 0
10241
3 4 1 0
10242
4 5 1 0
10243
4 6 1 0
10244
6 7 1 0
10245
7 8 1 0
10246
M END
10247
> <ID> (248)
10248
313
10249
10250
> <NAME> (248)
10251
4-heptanol
10252
10253
> <SOL> (248)
10254
-1.4
10255
10256
> <SOL_classification> (248)
10257
(B) medium
10258
10259
> <smiles> (248)
10260
CCCC(O)CCC
10261
10262
$$$$
10263
2,4-dimethyl-2-pentanol
10264
RDKit 2D
10265
10266
8 7 0 0 0 0 0 0 0 0999 V2000
10267
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10268
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10269
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10270
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10271
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10272
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10273
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10274
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10275
1 2 1 0
10276
2 3 1 0
10277
2 4 1 0
10278
2 5 1 0
10279
5 6 1 0
10280
6 7 1 0
10281
6 8 1 0
10282
M END
10283
> <ID> (249)
10284
314
10285
10286
> <NAME> (249)
10287
2,4-dimethyl-2-pentanol
10288
10289
> <SOL> (249)
10290
-0.92
10291
10292
> <SOL_classification> (249)
10293
(C) high
10294
10295
> <smiles> (249)
10296
CC(O)(C)CC(C)C
10297
10298
$$$$
10299
2,2-dimethyl-1-pentanol
10300
RDKit 2D
10301
10302
8 7 0 0 0 0 0 0 0 0999 V2000
10303
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10304
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10305
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10306
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10307
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10308
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10309
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10310
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10311
1 2 1 0
10312
2 3 1 0
10313
3 4 1 0
10314
3 5 1 0
10315
3 6 1 0
10316
6 7 1 0
10317
7 8 1 0
10318
M END
10319
> <ID> (250)
10320
315
10321
10322
> <NAME> (250)
10323
2,2-dimethyl-1-pentanol
10324
10325
> <SOL> (250)
10326
-1.52
10327
10328
> <SOL_classification> (250)
10329
(B) medium
10330
10331
> <smiles> (250)
10332
OCC(C)(C)CCC
10333
10334
$$$$
10335
4,4-dimethyl-1-pentanol
10336
RDKit 2D
10337
10338
8 7 0 0 0 0 0 0 0 0999 V2000
10339
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10340
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10341
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10342
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10343
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10344
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10345
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10346
6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10347
1 2 1 0
10348
2 3 1 0
10349
3 4 1 0
10350
4 5 1 0
10351
5 6 1 0
10352
5 7 1 0
10353
5 8 1 0
10354
M END
10355
> <ID> (251)
10356
317
10357
10358
> <NAME> (251)
10359
4,4-dimethyl-1-pentanol
10360
10361
> <SOL> (251)
10362
-1.55
10363
10364
> <SOL_classification> (251)
10365
(B) medium
10366
10367
> <smiles> (251)
10368
OCCCC(C)(C)C
10369
10370
$$$$
10371
5-methyl-2-hexanol
10372
RDKit 2D
10373
10374
8 7 0 0 0 0 0 0 0 0999 V2000
10375
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10376
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10377
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10378
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10379
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10380
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10381
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10382
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10383
1 2 1 0
10384
2 3 1 0
10385
2 4 1 0
10386
4 5 1 0
10387
5 6 1 0
10388
6 7 1 0
10389
6 8 1 0
10390
M END
10391
> <ID> (252)
10392
318
10393
10394
> <NAME> (252)
10395
5-methyl-2-hexanol
10396
10397
> <SOL> (252)
10398
-1.38
10399
10400
> <SOL_classification> (252)
10401
(B) medium
10402
10403
> <smiles> (252)
10404
CC(O)CCC(C)C
10405
10406
$$$$
10407
2-methyl-2-hexanol
10408
RDKit 2D
10409
10410
8 7 0 0 0 0 0 0 0 0999 V2000
10411
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10412
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10413
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10414
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10415
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10416
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10417
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10418
6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10419
1 2 1 0
10420
2 3 1 0
10421
3 4 1 0
10422
4 5 1 0
10423
5 6 1 0
10424
5 7 1 0
10425
5 8 1 0
10426
M END
10427
> <ID> (253)
10428
319
10429
10430
> <NAME> (253)
10431
2-methyl-2-hexanol
10432
10433
> <SOL> (253)
10434
-1.08
10435
10436
> <SOL_classification> (253)
10437
(B) medium
10438
10439
> <smiles> (253)
10440
CCCCC(O)(C)C
10441
10442
$$$$
10443
2,2-dimethyl-3-pentanol
10444
RDKit 2D
10445
10446
8 7 0 0 0 0 0 0 0 0999 V2000
10447
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10448
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10449
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10450
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10451
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10452
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10453
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10454
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10455
1 2 1 0
10456
2 3 1 0
10457
2 4 1 0
10458
2 5 1 0
10459
5 6 1 0
10460
5 7 1 0
10461
7 8 1 0
10462
M END
10463
> <ID> (254)
10464
320
10465
10466
> <NAME> (254)
10467
2,2-dimethyl-3-pentanol
10468
10469
> <SOL> (254)
10470
-1.15
10471
10472
> <SOL_classification> (254)
10473
(B) medium
10474
10475
> <smiles> (254)
10476
CC(C)(C)C(O)CC
10477
10478
$$$$
10479
3-methyl-3-hexanol
10480
RDKit 2D
10481
10482
8 7 0 0 0 0 0 0 0 0999 V2000
10483
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10484
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10485
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10486
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10487
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10488
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10489
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10490
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10491
1 2 1 0
10492
2 3 1 0
10493
3 4 1 0
10494
3 5 1 0
10495
3 6 1 0
10496
6 7 1 0
10497
7 8 1 0
10498
M END
10499
> <ID> (255)
10500
322
10501
10502
> <NAME> (255)
10503
3-methyl-3-hexanol
10504
10505
> <SOL> (255)
10506
-1
10507
10508
> <SOL_classification> (255)
10509
(B) medium
10510
10511
> <smiles> (255)
10512
CCC(O)(C)CCC
10513
10514
$$$$
10515
2,3-dimethyl-2-pentanol
10516
RDKit 2D
10517
10518
8 7 0 0 0 0 0 0 0 0999 V2000
10519
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10520
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10521
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10522
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10523
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10524
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10525
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10526
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10527
1 2 1 0
10528
2 3 1 0
10529
2 4 1 0
10530
2 5 1 0
10531
5 6 1 0
10532
5 7 1 0
10533
7 8 1 0
10534
M END
10535
> <ID> (256)
10536
323
10537
10538
> <NAME> (256)
10539
2,3-dimethyl-2-pentanol
10540
10541
> <SOL> (256)
10542
-0.89
10543
10544
> <SOL_classification> (256)
10545
(C) high
10546
10547
> <smiles> (256)
10548
CC(O)(C)C(C)CC
10549
10550
$$$$
10551
2,3-dimethyl-3-pentanol
10552
RDKit 2D
10553
10554
8 7 0 0 0 0 0 0 0 0999 V2000
10555
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10556
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10557
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10558
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10559
3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10560
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10561
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10562
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10563
1 2 1 0
10564
2 3 1 0
10565
2 4 1 0
10566
4 5 1 0
10567
4 6 1 0
10568
4 7 1 0
10569
7 8 1 0
10570
M END
10571
> <ID> (257)
10572
324
10573
10574
> <NAME> (257)
10575
2,3-dimethyl-3-pentanol
10576
10577
> <SOL> (257)
10578
-0.85
10579
10580
> <SOL_classification> (257)
10581
(C) high
10582
10583
> <smiles> (257)
10584
CC(C)C(C)(O)CC
10585
10586
$$$$
10587
3-ethyl-3-pentanol
10588
RDKit 2D
10589
10590
8 7 0 0 0 0 0 0 0 0999 V2000
10591
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10592
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10593
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10594
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10595
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10596
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10597
1.2761 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10598
1.2770 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10599
1 2 1 0
10600
2 3 1 0
10601
3 4 1 0
10602
2 5 1 0
10603
5 6 1 0
10604
2 7 1 0
10605
7 8 1 0
10606
M END
10607
> <ID> (258)
10608
325
10609
10610
> <NAME> (258)
10611
3-ethyl-3-pentanol
10612
10613
> <SOL> (258)
10614
-0.85
10615
10616
> <SOL_classification> (258)
10617
(C) high
10618
10619
> <smiles> (258)
10620
OC(CC)(CC)CC
10621
10622
$$$$
10623
1-octanol
10624
RDKit 2D
10625
10626
9 8 0 0 0 0 0 0 0 0999 V2000
10627
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10628
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10629
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10630
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10631
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10632
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10633
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10634
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10635
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10636
1 2 1 0
10637
2 3 1 0
10638
3 4 1 0
10639
4 5 1 0
10640
5 6 1 0
10641
6 7 1 0
10642
7 8 1 0
10643
8 9 1 0
10644
M END
10645
> <ID> (259)
10646
327
10647
10648
> <NAME> (259)
10649
1-octanol
10650
10651
> <SOL> (259)
10652
-2.39
10653
10654
> <SOL_classification> (259)
10655
(B) medium
10656
10657
> <smiles> (259)
10658
OCCCCCCCC
10659
10660
$$$$
10661
2-octanol
10662
RDKit 2D
10663
10664
9 8 0 0 0 0 0 0 0 0999 V2000
10665
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10666
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10667
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10668
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10669
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10670
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10671
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10672
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10673
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10674
1 2 1 0
10675
2 3 1 0
10676
3 4 1 0
10677
4 5 1 0
10678
5 6 1 0
10679
6 7 1 0
10680
7 8 1 0
10681
2 9 1 0
10682
M END
10683
> <ID> (260)
10684
328
10685
10686
> <NAME> (260)
10687
2-octanol
10688
10689
> <SOL> (260)
10690
-2.09
10691
10692
> <SOL_classification> (260)
10693
(B) medium
10694
10695
> <smiles> (260)
10696
OC(CCCCCC)C
10697
10698
$$$$
10699
2-ethyl-1-hexanol
10700
RDKit 2D
10701
10702
9 8 0 0 0 0 0 0 0 0999 V2000
10703
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10704
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10705
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10706
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10707
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10708
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10709
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10710
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10711
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10712
1 2 1 0
10713
2 3 1 0
10714
3 4 1 0
10715
4 5 1 0
10716
5 6 1 0
10717
6 7 1 0
10718
3 8 1 0
10719
8 9 1 0
10720
M END
10721
> <ID> (261)
10722
329
10723
10724
> <NAME> (261)
10725
2-ethyl-1-hexanol
10726
10727
> <SOL> (261)
10728
-2.11
10729
10730
> <SOL_classification> (261)
10731
(B) medium
10732
10733
> <smiles> (261)
10734
OCC(CCCC)CC
10735
10736
$$$$
10737
3-methyl-2-heptanol
10738
RDKit 2D
10739
10740
9 8 0 0 0 0 0 0 0 0999 V2000
10741
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10742
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10743
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10744
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10745
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10746
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10747
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10748
6.5000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10749
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10750
1 2 1 0
10751
2 3 1 0
10752
3 4 1 0
10753
4 5 1 0
10754
5 6 1 0
10755
5 7 1 0
10756
7 8 1 0
10757
7 9 1 0
10758
M END
10759
> <ID> (262)
10760
330
10761
10762
> <NAME> (262)
10763
3-methyl-2-heptanol
10764
10765
> <SOL> (262)
10766
-1.72
10767
10768
> <SOL_classification> (262)
10769
(B) medium
10770
10771
> <smiles> (262)
10772
CCCCC(C)C(C)O
10773
10774
$$$$
10775
2,2,3-trimethyl-3-pentanol
10776
RDKit 2D
10777
10778
9 8 0 0 0 0 0 0 0 0999 V2000
10779
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10780
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10781
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10782
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10783
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10784
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10785
3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10786
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10787
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10788
1 2 1 0
10789
2 3 1 0
10790
2 4 1 0
10791
2 5 1 0
10792
5 6 1 0
10793
5 7 1 0
10794
5 8 1 0
10795
8 9 1 0
10796
M END
10797
> <ID> (263)
10798
332
10799
10800
> <NAME> (263)
10801
2,2,3-trimethyl-3-pentanol
10802
10803
> <SOL> (263)
10804
-1.27
10805
10806
> <SOL_classification> (263)
10807
(B) medium
10808
10809
> <smiles> (263)
10810
CC(C)(C)C(O)(C)CC
10811
10812
$$$$
10813
2-methyl-2-heptanol
10814
RDKit 2D
10815
10816
9 8 0 0 0 0 0 0 0 0999 V2000
10817
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10818
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10819
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10820
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10821
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10822
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10823
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10824
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10825
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10826
1 2 1 0
10827
2 3 1 0
10828
2 4 1 0
10829
2 5 1 0
10830
5 6 1 0
10831
6 7 1 0
10832
7 8 1 0
10833
8 9 1 0
10834
M END
10835
> <ID> (264)
10836
333
10837
10838
> <NAME> (264)
10839
2-methyl-2-heptanol
10840
10841
> <SOL> (264)
10842
-1.72
10843
10844
> <SOL_classification> (264)
10845
(B) medium
10846
10847
> <smiles> (264)
10848
CC(O)(C)CCCCC
10849
10850
$$$$
10851
2-phenylethanol
10852
RDKit 2D
10853
10854
9 9 0 0 0 0 0 0 0 0999 V2000
10855
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10856
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10857
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10858
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10859
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10860
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10861
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10862
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10863
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10864
1 2 2 0
10865
2 3 1 0
10866
3 4 2 0
10867
4 5 1 0
10868
5 6 2 0
10869
6 1 1 0
10870
6 7 1 0
10871
7 8 1 0
10872
8 9 1 0
10873
M END
10874
> <ID> (265)
10875
334
10876
10877
> <NAME> (265)
10878
2-phenylethanol
10879
10880
> <SOL> (265)
10881
-0.74
10882
10883
> <SOL_classification> (265)
10884
(C) high
10885
10886
> <smiles> (265)
10887
c1ccccc1CCO
10888
10889
$$$$
10890
benzhydrol
10891
RDKit 2D
10892
10893
14 15 0 0 0 0 0 0 0 0999 V2000
10894
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10895
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10896
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10897
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10898
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10899
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10900
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10901
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10902
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10903
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10904
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10905
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10906
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10907
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10908
1 2 1 0
10909
2 3 1 0
10910
3 4 2 0
10911
4 5 1 0
10912
5 6 2 0
10913
6 7 1 0
10914
3 8 1 0
10915
8 7 2 0
10916
2 9 1 0
10917
9 10 2 0
10918
10 11 1 0
10919
11 12 2 0
10920
12 13 1 0
10921
9 14 1 0
10922
14 13 2 0
10923
M END
10924
> <ID> (266)
10925
335
10926
10927
> <NAME> (266)
10928
benzhydrol
10929
10930
> <SOL> (266)
10931
-2.55
10932
10933
> <SOL_classification> (266)
10934
(B) medium
10935
10936
> <smiles> (266)
10937
OC(c(cccc1)c1)c(cccc2)c2
10938
10939
$$$$
10940
dodecanol
10941
RDKit 2D
10942
10943
13 12 0 0 0 0 0 0 0 0999 V2000
10944
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10945
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10946
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10947
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10948
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10949
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10950
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10951
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10952
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10953
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10954
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10955
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10956
15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10957
1 2 1 0
10958
2 3 1 0
10959
3 4 1 0
10960
4 5 1 0
10961
5 6 1 0
10962
6 7 1 0
10963
7 8 1 0
10964
8 9 1 0
10965
9 10 1 0
10966
10 11 1 0
10967
11 12 1 0
10968
12 13 1 0
10969
M END
10970
> <ID> (267)
10971
337
10972
10973
> <NAME> (267)
10974
dodecanol
10975
10976
> <SOL> (267)
10977
-4.67
10978
10979
> <SOL_classification> (267)
10980
(A) low
10981
10982
> <smiles> (267)
10983
OCCCCCCCCCCCC
10984
10985
$$$$
10986
3-phenylpropanol
10987
RDKit 2D
10988
10989
10 10 0 0 0 0 0 0 0 0999 V2000
10990
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10991
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10992
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10993
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10994
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10995
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10996
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10997
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10998
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10999
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11000
1 2 1 0
11001
2 3 1 0
11002
3 4 1 0
11003
4 5 1 0
11004
5 6 2 0
11005
6 7 1 0
11006
7 8 2 0
11007
8 9 1 0
11008
5 10 1 0
11009
10 9 2 0
11010
M END
11011
> <ID> (268)
11012
338
11013
11014
> <NAME> (268)
11015
3-phenylpropanol
11016
11017
> <SOL> (268)
11018
-1.38
11019
11020
> <SOL_classification> (268)
11021
(B) medium
11022
11023
> <smiles> (268)
11024
OCCCc(cccc1)c1
11025
11026
$$$$
11027
2-phenoxyethanol
11028
RDKit 2D
11029
11030
10 10 0 0 0 0 0 0 0 0999 V2000
11031
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11032
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11033
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11034
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11035
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11036
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11037
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11038
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11039
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11040
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11041
1 2 1 0
11042
2 3 1 0
11043
3 4 1 0
11044
4 5 1 0
11045
5 6 2 0
11046
6 7 1 0
11047
7 8 2 0
11048
8 9 1 0
11049
5 10 1 0
11050
10 9 2 0
11051
M END
11052
> <ID> (269)
11053
339
11054
11055
> <NAME> (269)
11056
2-phenoxyethanol
11057
11058
> <SOL> (269)
11059
-0.71
11060
11061
> <SOL_classification> (269)
11062
(C) high
11063
11064
> <smiles> (269)
11065
OCCOc(cccc1)c1
11066
11067
$$$$
11068
1-nonanol
11069
RDKit 2D
11070
11071
10 9 0 0 0 0 0 0 0 0999 V2000
11072
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11073
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11074
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11075
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11076
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11077
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11078
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11079
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11080
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11081
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11082
1 2 1 0
11083
2 3 1 0
11084
3 4 1 0
11085
4 5 1 0
11086
5 6 1 0
11087
6 7 1 0
11088
7 8 1 0
11089
8 9 1 0
11090
9 10 1 0
11091
M END
11092
> <ID> (270)
11093
340
11094
11095
> <NAME> (270)
11096
1-nonanol
11097
11098
> <SOL> (270)
11099
-3.01
11100
11101
> <SOL_classification> (270)
11102
(A) low
11103
11104
> <smiles> (270)
11105
OCCCCCCCCC
11106
11107
$$$$
11108
4-methylcyclohexanol
11109
RDKit 2D
11110
11111
8 8 0 0 0 0 0 0 0 0999 V2000
11112
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11113
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11114
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11115
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11116
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11117
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11118
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11119
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11120
1 2 1 0
11121
2 3 1 0
11122
3 4 1 0
11123
4 5 1 0
11124
5 6 1 0
11125
5 7 1 0
11126
2 8 1 0
11127
8 6 1 0
11128
M END
11129
> <ID> (271)
11130
342
11131
11132
> <NAME> (271)
11133
4-methylcyclohexanol
11134
11135
> <SOL> (271)
11136
-0.88
11137
11138
> <SOL_classification> (271)
11139
(C) high
11140
11141
> <smiles> (271)
11142
OC(CCC(C1)C)C1
11143
11144
$$$$
11145
2,6-dichlorobenzyl_alcohol
11146
RDKit 2D
11147
11148
10 10 0 0 0 0 0 0 0 0999 V2000
11149
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11150
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11151
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11152
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11153
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11154
-1.0432 3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11155
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11156
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11157
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11158
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11159
1 2 2 0
11160
2 3 1 0
11161
2 4 1 0
11162
4 5 1 0
11163
5 6 1 0
11164
4 7 2 0
11165
7 8 1 0
11166
7 9 1 0
11167
9 10 2 0
11168
10 1 1 0
11169
M END
11170
> <ID> (272)
11171
343
11172
11173
> <NAME> (272)
11174
2,6-dichlorobenzyl_alcohol
11175
11176
> <SOL> (272)
11177
-2.1
11178
11179
> <SOL_classification> (272)
11180
(B) medium
11181
11182
> <smiles> (272)
11183
c1c(Cl)c(CO)c(Cl)cc1
11184
11185
$$$$
11186
phenol
11187
RDKit 2D
11188
11189
7 7 0 0 0 0 0 0 0 0999 V2000
11190
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11191
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11192
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11193
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11194
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11195
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11196
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11197
1 2 1 0
11198
2 3 2 0
11199
3 4 1 0
11200
4 5 2 0
11201
5 6 1 0
11202
2 7 1 0
11203
7 6 2 0
11204
M END
11205
> <ID> (273)
11206
344
11207
11208
> <NAME> (273)
11209
phenol
11210
11211
> <SOL> (273)
11212
0
11213
11214
> <SOL_classification> (273)
11215
(C) high
11216
11217
> <smiles> (273)
11218
Oc(cccc1)c1
11219
11220
$$$$
11221
1,3-benzenediol
11222
RDKit 2D
11223
11224
8 8 0 0 0 0 0 0 0 0999 V2000
11225
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11226
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11227
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11228
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11229
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11230
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11231
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11232
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11233
1 2 1 0
11234
2 3 2 0
11235
3 4 1 0
11236
4 5 2 0
11237
5 6 1 0
11238
6 7 1 0
11239
2 8 1 0
11240
8 6 2 0
11241
M END
11242
> <ID> (274)
11243
345
11244
11245
> <NAME> (274)
11246
1,3-benzenediol
11247
11248
> <SOL> (274)
11249
0.81
11250
11251
> <SOL_classification> (274)
11252
(C) high
11253
11254
> <smiles> (274)
11255
Oc(cccc1O)c1
11256
11257
$$$$
11258
1,4-benzenediol
11259
RDKit 2D
11260
11261
8 8 0 0 0 0 0 0 0 0999 V2000
11262
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11263
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11264
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11265
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11266
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11267
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11268
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11269
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11270
1 2 2 0
11271
2 3 1 0
11272
3 4 1 0
11273
3 5 2 0
11274
5 6 1 0
11275
6 7 2 0
11276
7 1 1 0
11277
7 8 1 0
11278
M END
11279
> <ID> (275)
11280
347
11281
11282
> <NAME> (275)
11283
1,4-benzenediol
11284
11285
> <SOL> (275)
11286
-0.17
11287
11288
> <SOL_classification> (275)
11289
(C) high
11290
11291
> <smiles> (275)
11292
c1cc(O)ccc1O
11293
11294
$$$$
11295
o-cresol
11296
RDKit 2D
11297
11298
8 8 0 0 0 0 0 0 0 0999 V2000
11299
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11300
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11301
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11302
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11303
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11304
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11305
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11306
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11307
1 2 1 0
11308
2 3 2 0
11309
3 4 1 0
11310
4 5 2 0
11311
5 6 1 0
11312
3 7 1 0
11313
2 8 1 0
11314
8 6 2 0
11315
M END
11316
> <ID> (276)
11317
348
11318
11319
> <NAME> (276)
11320
o-cresol
11321
11322
> <SOL> (276)
11323
-0.62
11324
11325
> <SOL_classification> (276)
11326
(C) high
11327
11328
> <smiles> (276)
11329
Oc(c(ccc1)C)c1
11330
11331
$$$$
11332
phenylmethanol
11333
RDKit 2D
11334
11335
8 8 0 0 0 0 0 0 0 0999 V2000
11336
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11337
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11338
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11339
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11340
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11341
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11342
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11343
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11344
1 2 2 0
11345
2 3 1 0
11346
3 4 2 0
11347
4 5 1 0
11348
5 6 2 0
11349
6 1 1 0
11350
6 7 1 0
11351
7 8 1 0
11352
M END
11353
> <ID> (277)
11354
349
11355
11356
> <NAME> (277)
11357
phenylmethanol
11358
11359
> <SOL> (277)
11360
-0.4
11361
11362
> <SOL_classification> (277)
11363
(C) high
11364
11365
> <smiles> (277)
11366
c1ccccc1CO
11367
11368
$$$$
11369
p-cresol
11370
RDKit 2D
11371
11372
8 8 0 0 0 0 0 0 0 0999 V2000
11373
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11374
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11375
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11376
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11377
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11378
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11379
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11380
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11381
1 2 2 0
11382
2 3 1 0
11383
3 4 1 0
11384
3 5 2 0
11385
5 6 1 0
11386
6 7 2 0
11387
7 1 1 0
11388
7 8 1 0
11389
M END
11390
> <ID> (278)
11391
350
11392
11393
> <NAME> (278)
11394
p-cresol
11395
11396
> <SOL> (278)
11397
-0.7
11398
11399
> <SOL_classification> (278)
11400
(C) high
11401
11402
> <smiles> (278)
11403
c1cc(C)ccc1O
11404
11405
$$$$
11406
salicyl_alcohol
11407
RDKit 2D
11408
11409
9 9 0 0 0 0 0 0 0 0999 V2000
11410
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11411
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11412
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11413
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11414
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11415
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11416
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11417
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11418
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11419
1 2 1 0
11420
2 3 1 0
11421
3 4 2 0
11422
4 5 1 0
11423
4 6 1 0
11424
6 7 2 0
11425
7 8 1 0
11426
3 9 1 0
11427
9 8 2 0
11428
M END
11429
> <ID> (279)
11430
352
11431
11432
> <NAME> (279)
11433
salicyl_alcohol
11434
11435
> <SOL> (279)
11436
-0.29
11437
11438
> <SOL_classification> (279)
11439
(C) high
11440
11441
> <smiles> (279)
11442
OCc(c(O)ccc1)c1
11443
11444
$$$$
11445
1-phenylethanol
11446
RDKit 2D
11447
11448
9 9 0 0 0 0 0 0 0 0999 V2000
11449
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11450
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11451
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11452
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11453
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11454
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11455
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11456
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11457
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11458
1 2 1 0
11459
2 3 1 0
11460
3 4 2 0
11461
4 5 1 0
11462
5 6 2 0
11463
6 7 1 0
11464
7 8 2 0
11465
8 3 1 0
11466
2 9 1 0
11467
M END
11468
> <ID> (280)
11469
353
11470
11471
> <NAME> (280)
11472
1-phenylethanol
11473
11474
> <SOL> (280)
11475
-0.92
11476
11477
> <SOL_classification> (280)
11478
(C) high
11479
11480
> <smiles> (280)
11481
OC(c1ccccc1)C
11482
11483
$$$$
11484
2,4-dimethylphenol
11485
RDKit 2D
11486
11487
9 9 0 0 0 0 0 0 0 0999 V2000
11488
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11489
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11490
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11491
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11492
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11493
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11494
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11495
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11496
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11497
1 2 2 0
11498
2 3 1 0
11499
3 4 1 0
11500
3 5 2 0
11501
5 6 1 0
11502
6 7 1 0
11503
6 8 2 0
11504
8 1 1 0
11505
8 9 1 0
11506
M END
11507
> <ID> (281)
11508
354
11509
11510
> <NAME> (281)
11511
2,4-dimethylphenol
11512
11513
> <SOL> (281)
11514
-1.19
11515
11516
> <SOL_classification> (281)
11517
(B) medium
11518
11519
> <smiles> (281)
11520
c1cc(C)cc(C)c1O
11521
11522
$$$$
11523
3,5-dimethylphenol
11524
RDKit 2D
11525
11526
9 9 0 0 0 0 0 0 0 0999 V2000
11527
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11528
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11529
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11530
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11531
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11532
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11533
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11534
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11535
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11536
1 2 2 0
11537
2 3 1 0
11538
2 4 1 0
11539
4 5 2 0
11540
5 6 1 0
11541
5 7 1 0
11542
7 8 2 0
11543
8 1 1 0
11544
8 9 1 0
11545
M END
11546
> <ID> (282)
11547
355
11548
11549
> <NAME> (282)
11550
3,5-dimethylphenol
11551
11552
> <SOL> (282)
11553
-1.4
11554
11555
> <SOL_classification> (282)
11556
(B) medium
11557
11558
> <smiles> (282)
11559
c1c(C)cc(C)cc1O
11560
11561
$$$$
11562
p-t-butylphenol
11563
RDKit 2D
11564
11565
11 11 0 0 0 0 0 0 0 0999 V2000
11566
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11567
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11568
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11569
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11570
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11571
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11572
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11573
-2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11574
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11575
-3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11576
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11577
1 2 1 0
11578
2 3 2 0
11579
3 4 1 0
11580
4 5 2 0
11581
5 6 1 0
11582
5 7 1 0
11583
7 8 1 0
11584
7 9 1 0
11585
7 10 1 0
11586
2 11 1 0
11587
11 6 2 0
11588
M END
11589
> <ID> (283)
11590
357
11591
11592
> <NAME> (283)
11593
p-t-butylphenol
11594
11595
> <SOL> (283)
11596
-2.41
11597
11598
> <SOL_classification> (283)
11599
(B) medium
11600
11601
> <smiles> (283)
11602
Oc(ccc(c1)C(C)(C)C)c1
11603
11604
$$$$
11605
p-phenylphenol
11606
RDKit 2D
11607
11608
13 14 0 0 0 0 0 0 0 0999 V2000
11609
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11610
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11611
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11612
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11613
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11614
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11615
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11616
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11617
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11618
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11619
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11620
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11621
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11622
1 2 1 0
11623
2 3 2 0
11624
3 4 1 0
11625
4 5 2 0
11626
5 6 1 0
11627
6 7 2 0
11628
7 8 1 0
11629
8 9 2 0
11630
9 10 1 0
11631
6 11 1 0
11632
11 10 2 0
11633
5 12 1 0
11634
2 13 1 0
11635
13 12 2 0
11636
M END
11637
> <ID> (284)
11638
358
11639
11640
> <NAME> (284)
11641
p-phenylphenol
11642
11643
> <SOL> (284)
11644
-3.48
11645
11646
> <SOL_classification> (284)
11647
(A) low
11648
11649
> <smiles> (284)
11650
Oc(ccc(c(cccc1)c1)c2)c2
11651
11652
$$$$
11653
diphenylolpropane
11654
RDKit 2D
11655
11656
17 18 0 0 0 0 0 0 0 0999 V2000
11657
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11658
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11659
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11660
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11661
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11662
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11663
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11664
-2.5998 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11665
-3.8993 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11666
-3.9002 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11667
-2.6017 6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11668
-2.6024 7.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11669
-1.3022 5.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11670
-1.3012 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11671
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11672
-2.5986 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11673
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11674
1 2 1 0
11675
2 3 2 0
11676
3 4 1 0
11677
4 5 2 0
11678
5 6 1 0
11679
5 7 1 0
11680
7 8 1 0
11681
8 9 2 0
11682
9 10 1 0
11683
10 11 2 0
11684
11 12 1 0
11685
11 13 1 0
11686
8 14 1 0
11687
14 13 2 0
11688
7 15 1 0
11689
7 16 1 0
11690
2 17 1 0
11691
17 6 2 0
11692
M END
11693
> <ID> (285)
11694
359
11695
11696
> <NAME> (285)
11697
diphenylolpropane
11698
11699
> <SOL> (285)
11700
-2.82
11701
11702
> <SOL_classification> (285)
11703
(B) medium
11704
11705
> <smiles> (285)
11706
Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1
11707
11708
$$$$
11709
1-naphthol
11710
RDKit 2D
11711
11712
11 12 0 0 0 0 0 0 0 0999 V2000
11713
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11714
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11715
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11716
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11717
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11718
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11719
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11720
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11721
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11722
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11723
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11724
1 2 1 0
11725
2 3 2 0
11726
3 4 1 0
11727
4 5 1 0
11728
5 6 2 0
11729
6 7 1 0
11730
4 8 2 0
11731
8 9 1 0
11732
3 10 1 0
11733
10 7 2 0
11734
2 11 1 0
11735
11 9 2 0
11736
M END
11737
> <ID> (286)
11738
360
11739
11740
> <NAME> (286)
11741
1-naphthol
11742
11743
> <SOL> (286)
11744
-2.22
11745
11746
> <SOL_classification> (286)
11747
(B) medium
11748
11749
> <smiles> (286)
11750
Oc(c(c(ccc1)cc2)c1)c2
11751
11752
$$$$
11753
naphthalene-1,5-diol
11754
RDKit 2D
11755
11756
12 13 0 0 0 0 0 0 0 0999 V2000
11757
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11758
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11759
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11760
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11761
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11762
-1.2928 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11763
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11764
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11765
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11766
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11767
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11768
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11769
1 2 1 0
11770
2 3 2 0
11771
3 4 1 0
11772
4 5 1 0
11773
5 6 1 0
11774
5 7 2 0
11775
7 8 1 0
11776
4 9 2 0
11777
9 10 1 0
11778
3 11 1 0
11779
11 8 2 0
11780
2 12 1 0
11781
12 10 2 0
11782
M END
11783
> <ID> (287)
11784
362
11785
11786
> <NAME> (287)
11787
naphthalene-1,5-diol
11788
11789
> <SOL> (287)
11790
-2.92
11791
11792
> <SOL_classification> (287)
11793
(B) medium
11794
11795
> <smiles> (287)
11796
Oc(c(c(c(O)cc1)cc2)c1)c2
11797
11798
$$$$
11799
o-ethylphenol
11800
RDKit 2D
11801
11802
9 9 0 0 0 0 0 0 0 0999 V2000
11803
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11804
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11805
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11806
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11807
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11808
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11809
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11810
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11811
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11812
1 2 1 0
11813
2 3 2 0
11814
3 4 1 0
11815
4 5 2 0
11816
5 6 1 0
11817
3 7 1 0
11818
7 8 1 0
11819
2 9 1 0
11820
9 6 2 0
11821
M END
11822
> <ID> (288)
11823
363
11824
11825
> <NAME> (288)
11826
o-ethylphenol
11827
11828
> <SOL> (288)
11829
-1.36
11830
11831
> <SOL_classification> (288)
11832
(B) medium
11833
11834
> <smiles> (288)
11835
Oc(c(ccc1)CC)c1
11836
11837
$$$$
11838
2-phenylphenol
11839
RDKit 2D
11840
11841
13 14 0 0 0 0 0 0 0 0999 V2000
11842
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11843
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11844
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11845
2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11846
3.8991 0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11847
5.1969 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11848
5.1945 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11849
3.8943 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11850
2.5964 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11851
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11852
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11853
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11854
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11855
1 2 1 0
11856
2 3 2 0
11857
3 4 1 0
11858
4 5 2 0
11859
5 6 1 0
11860
6 7 2 0
11861
7 8 1 0
11862
4 9 1 0
11863
9 8 2 0
11864
3 10 1 0
11865
10 11 2 0
11866
11 12 1 0
11867
2 13 1 0
11868
13 12 2 0
11869
M END
11870
> <ID> (289)
11871
364
11872
11873
> <NAME> (289)
11874
2-phenylphenol
11875
11876
> <SOL> (289)
11877
-2.39
11878
11879
> <SOL_classification> (289)
11880
(B) medium
11881
11882
> <smiles> (289)
11883
Oc(c(c(cccc1)c1)ccc2)c2
11884
11885
$$$$
11886
propanal
11887
RDKit 2D
11888
11889
4 3 0 0 0 0 0 0 0 0999 V2000
11890
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11891
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11892
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11893
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11894
1 2 1 0
11895
2 3 1 0
11896
3 4 2 0
11897
M END
11898
> <ID> (290)
11899
365
11900
11901
> <NAME> (290)
11902
propanal
11903
11904
> <SOL> (290)
11905
0.58
11906
11907
> <SOL_classification> (290)
11908
(C) high
11909
11910
> <smiles> (290)
11911
CCC=O
11912
11913
$$$$
11914
pentanal
11915
RDKit 2D
11916
11917
6 5 0 0 0 0 0 0 0 0999 V2000
11918
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11919
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11920
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11921
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11922
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11923
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11924
1 2 1 0
11925
2 3 1 0
11926
3 4 1 0
11927
4 5 1 0
11928
5 6 2 0
11929
M END
11930
> <ID> (291)
11931
367
11932
11933
> <NAME> (291)
11934
pentanal
11935
11936
> <SOL> (291)
11937
-0.85
11938
11939
> <SOL_classification> (291)
11940
(C) high
11941
11942
> <smiles> (291)
11943
CCCCC=O
11944
11945
$$$$
11946
hexanal
11947
RDKit 2D
11948
11949
7 6 0 0 0 0 0 0 0 0999 V2000
11950
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11951
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11952
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11953
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11954
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11955
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11956
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11957
1 2 2 0
11958
2 3 1 0
11959
3 4 1 0
11960
4 5 1 0
11961
5 6 1 0
11962
6 7 1 0
11963
M END
11964
> <ID> (292)
11965
368
11966
11967
> <NAME> (292)
11968
hexanal
11969
11970
> <SOL> (292)
11971
-1.3
11972
11973
> <SOL_classification> (292)
11974
(B) medium
11975
11976
> <smiles> (292)
11977
O=CCCCCC
11978
11979
$$$$
11980
heptanal
11981
RDKit 2D
11982
11983
8 7 0 0 0 0 0 0 0 0999 V2000
11984
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11985
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11986
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11987
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11988
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11989
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11990
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11991
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11992
1 2 2 0
11993
2 3 1 0
11994
3 4 1 0
11995
4 5 1 0
11996
5 6 1 0
11997
6 7 1 0
11998
7 8 1 0
11999
M END
12000
> <ID> (293)
12001
369
12002
12003
> <NAME> (293)
12004
heptanal
12005
12006
> <SOL> (293)
12007
-1.7
12008
12009
> <SOL_classification> (293)
12010
(B) medium
12011
12012
> <smiles> (293)
12013
O=CCCCCCC
12014
12015
$$$$
12016
octanal
12017
RDKit 2D
12018
12019
9 8 0 0 0 0 0 0 0 0999 V2000
12020
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12021
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12022
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12023
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12024
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12025
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12026
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12027
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12028
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12029
1 2 2 0
12030
2 3 1 0
12031
3 4 1 0
12032
4 5 1 0
12033
5 6 1 0
12034
6 7 1 0
12035
7 8 1 0
12036
8 9 1 0
12037
M END
12038
> <ID> (294)
12039
370
12040
12041
> <NAME> (294)
12042
octanal
12043
12044
> <SOL> (294)
12045
-2.36
12046
12047
> <SOL_classification> (294)
12048
(B) medium
12049
12050
> <smiles> (294)
12051
O=CCCCCCCC
12052
12053
$$$$
12054
acrolein
12055
RDKit 2D
12056
12057
4 3 0 0 0 0 0 0 0 0999 V2000
12058
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12059
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12060
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12061
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12062
1 2 2 0
12063
2 3 1 0
12064
3 4 2 0
12065
M END
12066
> <ID> (295)
12067
372
12068
12069
> <NAME> (295)
12070
acrolein
12071
12072
> <SOL> (295)
12073
0.57
12074
12075
> <SOL_classification> (295)
12076
(C) high
12077
12078
> <smiles> (295)
12079
O=CC=C
12080
12081
$$$$
12082
2-butenal
12083
RDKit 2D
12084
12085
5 4 0 0 0 0 0 0 0 0999 V2000
12086
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12087
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12088
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12089
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12090
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12091
1 2 2 0
12092
2 3 1 0
12093
3 4 2 3
12094
4 5 1 0
12095
M END
12096
> <ID> (296)
12097
373
12098
12099
> <NAME> (296)
12100
2-butenal
12101
12102
> <SOL> (296)
12103
0.32
12104
12105
> <SOL_classification> (296)
12106
(C) high
12107
12108
> <smiles> (296)
12109
O=CC=CC
12110
12111
$$$$
12112
benzaldehyde
12113
RDKit 2D
12114
12115
8 8 0 0 0 0 0 0 0 0999 V2000
12116
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12117
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12118
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12119
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12120
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12121
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12122
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12123
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12124
1 2 2 0
12125
2 3 1 0
12126
3 4 2 0
12127
4 5 1 0
12128
5 6 2 0
12129
6 7 1 0
12130
3 8 1 0
12131
8 7 2 0
12132
M END
12133
> <ID> (297)
12134
374
12135
12136
> <NAME> (297)
12137
benzaldehyde
12138
12139
> <SOL> (297)
12140
-1.19
12141
12142
> <SOL_classification> (297)
12143
(B) medium
12144
12145
> <smiles> (297)
12146
O=Cc(cccc1)c1
12147
12148
$$$$
12149
piperonal
12150
RDKit 2D
12151
12152
11 12 0 0 0 0 0 0 0 0999 V2000
12153
-3.6251 2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12154
-3.6187 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12155
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12156
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12157
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12158
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12159
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12160
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12161
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12162
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12163
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12164
1 2 2 0
12165
2 3 1 0
12166
3 4 2 0
12167
4 5 1 0
12168
5 6 2 0
12169
6 7 1 0
12170
7 8 1 0
12171
8 9 1 0
12172
6 10 1 0
12173
10 9 1 0
12174
3 11 1 0
12175
11 10 2 0
12176
M END
12177
> <ID> (298)
12178
375
12179
12180
> <NAME> (298)
12181
piperonal
12182
12183
> <SOL> (298)
12184
-1.63
12185
12186
> <SOL_classification> (298)
12187
(B) medium
12188
12189
> <smiles> (298)
12190
O=Cc(ccc(OCO1)c12)c2
12191
12192
$$$$
12193
2-butanone
12194
RDKit 2D
12195
12196
5 4 0 0 0 0 0 0 0 0999 V2000
12197
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12198
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12199
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12200
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12201
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12202
1 2 2 0
12203
2 3 1 0
12204
3 4 1 0
12205
2 5 1 0
12206
M END
12207
> <ID> (299)
12208
377
12209
12210
> <NAME> (299)
12211
2-butanone
12212
12213
> <SOL> (299)
12214
0.52
12215
12216
> <SOL_classification> (299)
12217
(C) high
12218
12219
> <smiles> (299)
12220
O=C(CC)C
12221
12222
$$$$
12223
2-pentanone
12224
RDKit 2D
12225
12226
6 5 0 0 0 0 0 0 0 0999 V2000
12227
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12228
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12229
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12230
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12231
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12232
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12233
1 2 2 0
12234
2 3 1 0
12235
3 4 1 0
12236
4 5 1 0
12237
2 6 1 0
12238
M END
12239
> <ID> (300)
12240
378
12241
12242
> <NAME> (300)
12243
2-pentanone
12244
12245
> <SOL> (300)
12246
-0.19
12247
12248
> <SOL_classification> (300)
12249
(C) high
12250
12251
> <smiles> (300)
12252
O=C(CCC)C
12253
12254
$$$$
12255
2-hexanone
12256
RDKit 2D
12257
12258
7 6 0 0 0 0 0 0 0 0999 V2000
12259
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12260
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12261
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12262
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12263
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12264
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12265
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12266
1 2 2 0
12267
2 3 1 0
12268
3 4 1 0
12269
4 5 1 0
12270
5 6 1 0
12271
2 7 1 0
12272
M END
12273
> <ID> (301)
12274
379
12275
12276
> <NAME> (301)
12277
2-hexanone
12278
12279
> <SOL> (301)
12280
-0.8
12281
12282
> <SOL_classification> (301)
12283
(C) high
12284
12285
> <smiles> (301)
12286
O=C(CCCC)C
12287
12288
$$$$
12289
4-methyl-2-pentanone
12290
RDKit 2D
12291
12292
7 6 0 0 0 0 0 0 0 0999 V2000
12293
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12294
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12295
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12296
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12297
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12298
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12299
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12300
1 2 2 0
12301
2 3 1 0
12302
3 4 1 0
12303
4 5 1 0
12304
4 6 1 0
12305
2 7 1 0
12306
M END
12307
> <ID> (302)
12308
380
12309
12310
> <NAME> (302)
12311
4-methyl-2-pentanone
12312
12313
> <SOL> (302)
12314
-1.42
12315
12316
> <SOL_classification> (302)
12317
(B) medium
12318
12319
> <smiles> (302)
12320
O=C(CC(C)C)C
12321
12322
$$$$
12323
2-heptanone
12324
RDKit 2D
12325
12326
8 7 0 0 0 0 0 0 0 0999 V2000
12327
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12328
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12329
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12330
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12331
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12332
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12333
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12334
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12335
1 2 2 0
12336
2 3 1 0
12337
3 4 1 0
12338
4 5 1 0
12339
5 6 1 0
12340
6 7 1 0
12341
2 8 1 0
12342
M END
12343
> <ID> (303)
12344
382
12345
12346
> <NAME> (303)
12347
2-heptanone
12348
12349
> <SOL> (303)
12350
-1.42
12351
12352
> <SOL_classification> (303)
12353
(B) medium
12354
12355
> <smiles> (303)
12356
O=C(CCCCC)C
12357
12358
$$$$
12359
4-heptanone
12360
RDKit 2D
12361
12362
8 7 0 0 0 0 0 0 0 0999 V2000
12363
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12364
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12365
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12366
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12367
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12368
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12369
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12370
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12371
1 2 2 0
12372
2 3 1 0
12373
3 4 1 0
12374
4 5 1 0
12375
2 6 1 0
12376
6 7 1 0
12377
7 8 1 0
12378
M END
12379
> <ID> (304)
12380
383
12381
12382
> <NAME> (304)
12383
4-heptanone
12384
12385
> <SOL> (304)
12386
-1.3
12387
12388
> <SOL_classification> (304)
12389
(B) medium
12390
12391
> <smiles> (304)
12392
O=C(CCC)CCC
12393
12394
$$$$
12395
2-octanone
12396
RDKit 2D
12397
12398
9 8 0 0 0 0 0 0 0 0999 V2000
12399
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12400
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12401
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12402
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12403
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12404
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12405
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12406
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12407
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12408
1 2 2 0
12409
2 3 1 0
12410
3 4 1 0
12411
4 5 1 0
12412
5 6 1 0
12413
6 7 1 0
12414
7 8 1 0
12415
2 9 1 0
12416
M END
12417
> <ID> (305)
12418
384
12419
12420
> <NAME> (305)
12421
2-octanone
12422
12423
> <SOL> (305)
12424
-2.05
12425
12426
> <SOL_classification> (305)
12427
(B) medium
12428
12429
> <smiles> (305)
12430
O=C(CCCCCC)C
12431
12432
$$$$
12433
5-nonanone
12434
RDKit 2D
12435
12436
10 9 0 0 0 0 0 0 0 0999 V2000
12437
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12438
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12439
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12440
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12441
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12442
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12443
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12444
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12445
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12446
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12447
1 2 2 0
12448
2 3 1 0
12449
3 4 1 0
12450
4 5 1 0
12451
5 6 1 0
12452
2 7 1 0
12453
7 8 1 0
12454
8 9 1 0
12455
9 10 1 0
12456
M END
12457
> <ID> (306)
12458
385
12459
12460
> <NAME> (306)
12461
5-nonanone
12462
12463
> <SOL> (306)
12464
-2.59
12465
12466
> <SOL_classification> (306)
12467
(B) medium
12468
12469
> <smiles> (306)
12470
O=C(CCCC)CCCC
12471
12472
$$$$
12473
1-hexen-3-one
12474
RDKit 2D
12475
12476
7 6 0 0 0 0 0 0 0 0999 V2000
12477
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12478
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12479
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12480
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12481
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12482
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12483
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12484
1 2 2 0
12485
2 3 1 0
12486
3 4 2 0
12487
2 5 1 0
12488
5 6 1 0
12489
6 7 1 0
12490
M END
12491
> <ID> (307)
12492
387
12493
12494
> <NAME> (307)
12495
1-hexen-3-one
12496
12497
> <SOL> (307)
12498
-0.83
12499
12500
> <SOL_classification> (307)
12501
(C) high
12502
12503
> <smiles> (307)
12504
O=C(C=C)CCC
12505
12506
$$$$
12507
isophorone
12508
RDKit 2D
12509
12510
10 10 0 0 0 0 0 0 0 0999 V2000
12511
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12512
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12513
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12514
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12515
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12516
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12517
-2.3238 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12518
-1.2708 -1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12519
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12520
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12521
1 2 2 0
12522
2 3 1 0
12523
3 4 2 3
12524
4 5 1 0
12525
5 6 1 0
12526
6 7 1 0
12527
6 8 1 0
12528
4 9 1 0
12529
2 10 1 0
12530
10 6 1 0
12531
M END
12532
> <ID> (308)
12533
388
12534
12535
> <NAME> (308)
12536
isophorone
12537
12538
> <SOL> (308)
12539
-1.06
12540
12541
> <SOL_classification> (308)
12542
(B) medium
12543
12544
> <smiles> (308)
12545
O=C(C=C(CC1(C)C)C)C1
12546
12547
$$$$
12548
5-methyl-2-hexanone
12549
RDKit 2D
12550
12551
8 7 0 0 0 0 0 0 0 0999 V2000
12552
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12553
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12554
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12555
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12556
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12557
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12558
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12559
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12560
1 2 2 0
12561
2 3 1 0
12562
3 4 1 0
12563
4 5 1 0
12564
5 6 1 0
12565
5 7 1 0
12566
2 8 1 0
12567
M END
12568
> <ID> (309)
12569
389
12570
12571
> <NAME> (309)
12572
5-methyl-2-hexanone
12573
12574
> <SOL> (309)
12575
-1.33
12576
12577
> <SOL_classification> (309)
12578
(B) medium
12579
12580
> <smiles> (309)
12581
O=C(CCC(C)C)C
12582
12583
$$$$
12584
propiophenone
12585
RDKit 2D
12586
12587
10 10 0 0 0 0 0 0 0 0999 V2000
12588
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12589
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12590
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12591
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12592
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12593
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12594
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12595
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12596
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12597
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12598
1 2 2 0
12599
2 3 1 0
12600
3 4 2 0
12601
4 5 1 0
12602
5 6 2 0
12603
6 7 1 0
12604
3 8 1 0
12605
8 7 2 0
12606
2 9 1 0
12607
9 10 1 0
12608
M END
12609
> <ID> (310)
12610
390
12611
12612
> <NAME> (310)
12613
propiophenone
12614
12615
> <SOL> (310)
12616
-1.83
12617
12618
> <SOL_classification> (310)
12619
(B) medium
12620
12621
> <smiles> (310)
12622
O=C(c(cccc1)c1)CC
12623
12624
$$$$
12625
2,4-pentanedione
12626
RDKit 2D
12627
12628
7 6 0 0 0 0 0 0 0 0999 V2000
12629
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12630
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12631
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12632
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12633
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12634
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12635
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12636
1 2 1 0
12637
2 3 2 0
12638
2 4 1 0
12639
4 5 1 0
12640
5 6 2 0
12641
5 7 1 0
12642
M END
12643
> <ID> (311)
12644
392
12645
12646
> <NAME> (311)
12647
2,4-pentanedione
12648
12649
> <SOL> (311)
12650
0.22
12651
12652
> <SOL_classification> (311)
12653
(C) high
12654
12655
> <smiles> (311)
12656
CC(=O)CC(=O)C
12657
12658
$$$$
12659
2-decanone
12660
RDKit 2D
12661
12662
11 10 0 0 0 0 0 0 0 0999 V2000
12663
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12664
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12665
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12666
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12667
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12668
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12669
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12670
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12671
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12672
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12673
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12674
1 2 2 0
12675
2 3 1 0
12676
3 4 1 0
12677
4 5 1 0
12678
5 6 1 0
12679
6 7 1 0
12680
7 8 1 0
12681
8 9 1 0
12682
9 10 1 0
12683
2 11 1 0
12684
M END
12685
> <ID> (312)
12686
393
12687
12688
> <NAME> (312)
12689
2-decanone
12690
12691
> <SOL> (312)
12692
-3.31
12693
12694
> <SOL_classification> (312)
12695
(A) low
12696
12697
> <smiles> (312)
12698
O=C(CCCCCCCC)C
12699
12700
$$$$
12701
progesterone
12702
RDKit 2D
12703
12704
23 26 0 0 0 0 0 0 0 0999 V2000
12705
4.3386 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12706
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12707
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12708
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12709
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12710
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12711
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12712
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12713
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12714
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12715
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12716
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12717
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12718
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12719
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12720
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12721
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12722
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12723
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12724
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12725
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12726
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12727
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12728
1 2 2 0
12729
2 3 1 0
12730
3 4 1 0
12731
4 5 1 0
12732
5 6 1 0
12733
6 7 1 0
12734
7 8 1 0
12735
8 9 1 0
12736
9 10 2 3
12737
10 11 1 0
12738
11 12 2 0
12739
11 13 1 0
12740
9 14 1 0
12741
8 15 1 0
12742
15 13 1 0
12743
8 16 1 0
12744
7 17 1 0
12745
6 18 1 0
12746
18 14 1 0
12747
5 19 1 0
12748
4 20 1 0
12749
20 17 1 0
12750
4 21 1 0
12751
3 22 1 0
12752
22 19 1 0
12753
2 23 1 0
12754
M END
12755
> <ID> (313)
12756
394
12757
12758
> <NAME> (313)
12759
progesterone
12760
12761
> <SOL> (313)
12762
-4.43
12763
12764
> <SOL_classification> (313)
12765
(A) low
12766
12767
> <smiles> (313)
12768
O=C(C(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)C
12769
12770
$$$$
12771
acetophenone
12772
RDKit 2D
12773
12774
9 9 0 0 0 0 0 0 0 0999 V2000
12775
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12776
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12777
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12778
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12779
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12780
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12781
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12782
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12783
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12784
1 2 2 0
12785
2 3 1 0
12786
3 4 2 0
12787
4 5 1 0
12788
5 6 2 0
12789
6 7 1 0
12790
3 8 1 0
12791
8 7 2 0
12792
2 9 1 0
12793
M END
12794
> <ID> (314)
12795
395
12796
12797
> <NAME> (314)
12798
acetophenone
12799
12800
> <SOL> (314)
12801
-1.28
12802
12803
> <SOL_classification> (314)
12804
(B) medium
12805
12806
> <smiles> (314)
12807
O=C(c(cccc1)c1)C
12808
12809
$$$$
12810
anthraquinone
12811
RDKit 2D
12812
12813
16 18 0 0 0 0 0 0 0 0999 V2000
12814
0.0037 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12815
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12816
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12817
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12818
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12819
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12820
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12821
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12822
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12823
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12824
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12825
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12826
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12827
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12828
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12829
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12830
1 2 2 0
12831
2 3 1 0
12832
3 4 2 0
12833
4 5 1 0
12834
5 6 2 0
12835
5 7 1 0
12836
7 8 1 0
12837
8 9 2 0
12838
9 10 1 0
12839
10 11 2 0
12840
4 12 1 0
12841
12 13 2 0
12842
13 14 1 0
12843
3 15 1 0
12844
15 14 2 0
12845
2 16 1 0
12846
16 7 2 0
12847
16 11 1 0
12848
M END
12849
> <ID> (315)
12850
397
12851
12852
> <NAME> (315)
12853
anthraquinone
12854
12855
> <SOL> (315)
12856
-5.19
12857
12858
> <SOL_classification> (315)
12859
(A) low
12860
12861
> <smiles> (315)
12862
O=C(c(c(C(=O)c1cccc2)ccc3)c3)c12
12863
12864
$$$$
12865
acetic_acid
12866
RDKit 2D
12867
12868
4 3 0 0 0 0 0 0 0 0999 V2000
12869
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12870
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12871
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12872
2.3394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12873
1 2 1 0
12874
2 3 2 0
12875
2 4 1 0
12876
M END
12877
> <ID> (316)
12878
398
12879
12880
> <NAME> (316)
12881
acetic_acid
12882
12883
> <SOL> (316)
12884
1.22
12885
12886
> <SOL_classification> (316)
12887
(C) high
12888
12889
> <smiles> (316)
12890
CC(=O)O
12891
12892
$$$$
12893
oxalic_acid
12894
RDKit 2D
12895
12896
6 5 0 0 0 0 0 0 0 0999 V2000
12897
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12898
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12899
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12900
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12901
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12902
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12903
1 2 1 0
12904
2 3 2 0
12905
2 4 1 0
12906
4 5 2 0
12907
4 6 1 0
12908
M END
12909
> <ID> (317)
12910
399
12911
12912
> <NAME> (317)
12913
oxalic_acid
12914
12915
> <SOL> (317)
12916
0.38
12917
12918
> <SOL_classification> (317)
12919
(C) high
12920
12921
> <smiles> (317)
12922
OC(=O)C(=O)O
12923
12924
$$$$
12925
butyric_acid
12926
RDKit 2D
12927
12928
6 5 0 0 0 0 0 0 0 0999 V2000
12929
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12930
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12931
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12932
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12933
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12934
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12935
1 2 1 0
12936
2 3 1 0
12937
3 4 1 0
12938
4 5 2 0
12939
4 6 1 0
12940
M END
12941
> <ID> (318)
12942
400
12943
12944
> <NAME> (318)
12945
butyric_acid
12946
12947
> <SOL> (318)
12948
-0.19
12949
12950
> <SOL_classification> (318)
12951
(C) high
12952
12953
> <smiles> (318)
12954
CCCC(=O)O
12955
12956
$$$$
12957
glutaric_acid
12958
RDKit 2D
12959
12960
9 8 0 0 0 0 0 0 0 0999 V2000
12961
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12962
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12963
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12964
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12965
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12966
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12967
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12968
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12969
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12970
1 2 2 0
12971
2 3 1 0
12972
2 4 1 0
12973
4 5 1 0
12974
5 6 1 0
12975
6 7 1 0
12976
7 8 2 0
12977
7 9 1 0
12978
M END
12979
> <ID> (319)
12980
402
12981
12982
> <NAME> (319)
12983
glutaric_acid
12984
12985
> <SOL> (319)
12986
1
12987
12988
> <SOL_classification> (319)
12989
(C) high
12990
12991
> <smiles> (319)
12992
O=C(O)CCCC(=O)O
12993
12994
$$$$
12995
caproic_acid
12996
RDKit 2D
12997
12998
8 7 0 0 0 0 0 0 0 0999 V2000
12999
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13000
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13001
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13002
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13003
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13004
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13005
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13006
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13007
1 2 2 0
13008
2 3 1 0
13009
2 4 1 0
13010
4 5 1 0
13011
5 6 1 0
13012
6 7 1 0
13013
7 8 1 0
13014
M END
13015
> <ID> (320)
13016
403
13017
13018
> <NAME> (320)
13019
caproic_acid
13020
13021
> <SOL> (320)
13022
-1.06
13023
13024
> <SOL_classification> (320)
13025
(B) medium
13026
13027
> <smiles> (320)
13028
O=C(O)CCCCC
13029
13030
$$$$
13031
adipic_acid
13032
RDKit 2D
13033
13034
10 9 0 0 0 0 0 0 0 0999 V2000
13035
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13036
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13037
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13038
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13039
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13040
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13041
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13042
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13043
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13044
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13045
1 2 2 0
13046
2 3 1 0
13047
2 4 1 0
13048
4 5 1 0
13049
5 6 1 0
13050
6 7 1 0
13051
7 8 1 0
13052
8 9 2 0
13053
8 10 1 0
13054
M END
13055
> <ID> (321)
13056
404
13057
13058
> <NAME> (321)
13059
adipic_acid
13060
13061
> <SOL> (321)
13062
-0.82
13063
13064
> <SOL_classification> (321)
13065
(C) high
13066
13067
> <smiles> (321)
13068
O=C(O)CCCCC(=O)O
13069
13070
$$$$
13071
caprylic_acid
13072
RDKit 2D
13073
13074
10 9 0 0 0 0 0 0 0 0999 V2000
13075
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13076
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13077
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13078
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13079
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13080
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13081
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13082
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13083
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13084
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13085
1 2 2 0
13086
2 3 1 0
13087
2 4 1 0
13088
4 5 1 0
13089
5 6 1 0
13090
6 7 1 0
13091
7 8 1 0
13092
8 9 1 0
13093
9 10 1 0
13094
M END
13095
> <ID> (322)
13096
405
13097
13098
> <NAME> (322)
13099
caprylic_acid
13100
13101
> <SOL> (322)
13102
-2.3
13103
13104
> <SOL_classification> (322)
13105
(B) medium
13106
13107
> <smiles> (322)
13108
O=C(O)CCCCCCC
13109
13110
$$$$
13111
vulvic_acid
13112
RDKit 2D
13113
13114
14 13 0 0 0 0 0 0 0 0999 V2000
13115
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13116
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13117
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13118
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13119
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13120
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13121
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13122
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13123
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13124
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13125
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13126
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13127
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13128
15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13129
1 2 2 0
13130
2 3 1 0
13131
2 4 1 0
13132
4 5 1 0
13133
5 6 1 0
13134
6 7 1 0
13135
7 8 1 0
13136
8 9 1 0
13137
9 10 1 0
13138
10 11 1 0
13139
11 12 1 0
13140
12 13 1 0
13141
13 14 1 0
13142
M END
13143
> <ID> (323)
13144
407
13145
13146
> <NAME> (323)
13147
vulvic_acid
13148
13149
> <SOL> (323)
13150
-4.62
13151
13152
> <SOL_classification> (323)
13153
(A) low
13154
13155
> <smiles> (323)
13156
O=C(O)CCCCCCCCCCC
13157
13158
$$$$
13159
methacrylic_acid
13160
RDKit 2D
13161
13162
6 5 0 0 0 0 0 0 0 0999 V2000
13163
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13164
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13165
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13166
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13167
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13168
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13169
1 2 2 0
13170
2 3 1 0
13171
2 4 1 0
13172
4 5 2 0
13173
4 6 1 0
13174
M END
13175
> <ID> (324)
13176
408
13177
13178
> <NAME> (324)
13179
methacrylic_acid
13180
13181
> <SOL> (324)
13182
0.01
13183
13184
> <SOL_classification> (324)
13185
(C) high
13186
13187
> <smiles> (324)
13188
O=C(O)C(=C)C
13189
13190
$$$$
13191
sorbic_acid
13192
RDKit 2D
13193
13194
8 7 0 0 0 0 0 0 0 0999 V2000
13195
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13196
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13197
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13198
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13199
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13200
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13201
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13202
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13203
1 2 2 0
13204
2 3 1 0
13205
2 4 1 0
13206
4 5 2 3
13207
5 6 1 0
13208
6 7 2 3
13209
7 8 1 0
13210
M END
13211
> <ID> (325)
13212
409
13213
13214
> <NAME> (325)
13215
sorbic_acid
13216
13217
> <SOL> (325)
13218
-1.77
13219
13220
> <SOL_classification> (325)
13221
(B) medium
13222
13223
> <smiles> (325)
13224
O=C(O)C=CC=CC
13225
13226
$$$$
13227
benzoic_acid
13228
RDKit 2D
13229
13230
9 9 0 0 0 0 0 0 0 0999 V2000
13231
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13232
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13233
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13234
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13235
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13236
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13237
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13238
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13239
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13240
1 2 2 0
13241
2 3 1 0
13242
2 4 1 0
13243
4 5 2 0
13244
5 6 1 0
13245
6 7 2 0
13246
7 8 1 0
13247
4 9 1 0
13248
9 8 2 0
13249
M END
13250
> <ID> (326)
13251
410
13252
13253
> <NAME> (326)
13254
benzoic_acid
13255
13256
> <SOL> (326)
13257
-1.55
13258
13259
> <SOL_classification> (326)
13260
(B) medium
13261
13262
> <smiles> (326)
13263
O=C(O)c(cccc1)c1
13264
13265
$$$$
13266
p-toluic_acid
13267
RDKit 2D
13268
13269
10 10 0 0 0 0 0 0 0 0999 V2000
13270
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13271
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13272
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13273
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13274
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13275
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13276
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13277
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13278
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13279
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13280
1 2 2 0
13281
2 3 1 0
13282
3 4 1 0
13283
3 5 2 0
13284
5 6 1 0
13285
6 7 2 0
13286
7 1 1 0
13287
7 8 1 0
13288
8 9 2 0
13289
8 10 1 0
13290
M END
13291
> <ID> (327)
13292
412
13293
13294
> <NAME> (327)
13295
p-toluic_acid
13296
13297
> <SOL> (327)
13298
-2.6
13299
13300
> <SOL_classification> (327)
13301
(B) medium
13302
13303
> <smiles> (327)
13304
c1cc(C)ccc1C(=O)O
13305
13306
$$$$
13307
o-toluic_acid
13308
RDKit 2D
13309
13310
10 10 0 0 0 0 0 0 0 0999 V2000
13311
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13312
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13313
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13314
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13315
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13316
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13317
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13318
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13319
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13320
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13321
1 2 2 0
13322
2 3 1 0
13323
3 4 2 0
13324
4 5 1 0
13325
5 6 1 0
13326
5 7 2 0
13327
7 1 1 0
13328
7 8 1 0
13329
8 9 2 0
13330
8 10 1 0
13331
M END
13332
> <ID> (328)
13333
413
13334
13335
> <NAME> (328)
13336
o-toluic_acid
13337
13338
> <SOL> (328)
13339
-2.06
13340
13341
> <SOL_classification> (328)
13342
(B) medium
13343
13344
> <smiles> (328)
13345
c1cccc(C)c1C(=O)O
13346
13347
$$$$
13348
phenylacetic_acid
13349
RDKit 2D
13350
13351
10 10 0 0 0 0 0 0 0 0999 V2000
13352
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13353
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13354
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13355
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13356
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13357
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13358
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13359
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13360
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13361
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13362
1 2 2 0
13363
2 3 1 0
13364
2 4 1 0
13365
4 5 1 0
13366
5 6 2 0
13367
6 7 1 0
13368
7 8 2 0
13369
8 9 1 0
13370
5 10 1 0
13371
10 9 2 0
13372
M END
13373
> <ID> (329)
13374
414
13375
13376
> <NAME> (329)
13377
phenylacetic_acid
13378
13379
> <SOL> (329)
13380
-0.89
13381
13382
> <SOL_classification> (329)
13383
(C) high
13384
13385
> <smiles> (329)
13386
O=C(O)Cc(cccc1)c1
13387
13388
$$$$
13389
o-phthalic_acid
13390
RDKit 2D
13391
13392
12 12 0 0 0 0 0 0 0 0999 V2000
13393
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13394
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13395
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13396
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13397
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13398
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13399
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13400
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13401
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13402
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13403
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13404
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13405
1 2 2 0
13406
2 3 1 0
13407
2 4 1 0
13408
4 5 2 0
13409
5 6 1 0
13410
6 7 2 0
13411
7 8 1 0
13412
5 9 1 0
13413
9 10 2 0
13414
9 11 1 0
13415
4 12 1 0
13416
12 8 2 0
13417
M END
13418
> <ID> (330)
13419
415
13420
13421
> <NAME> (330)
13422
o-phthalic_acid
13423
13424
> <SOL> (330)
13425
-2.11
13426
13427
> <SOL_classification> (330)
13428
(B) medium
13429
13430
> <smiles> (330)
13431
O=C(O)c(c(ccc1)C(=O)O)c1
13432
13433
$$$$
13434
palmitic_acid
13435
RDKit 2D
13436
13437
18 17 0 0 0 0 0 0 0 0999 V2000
13438
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13439
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13440
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13441
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13442
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13443
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13444
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13445
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13446
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13447
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13448
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13449
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13450
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13451
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13452
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13453
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13454
19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13455
20.5393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13456
1 2 2 0
13457
2 3 1 0
13458
2 4 1 0
13459
4 5 1 0
13460
5 6 1 0
13461
6 7 1 0
13462
7 8 1 0
13463
8 9 1 0
13464
9 10 1 0
13465
10 11 1 0
13466
11 12 1 0
13467
12 13 1 0
13468
13 14 1 0
13469
14 15 1 0
13470
15 16 1 0
13471
16 17 1 0
13472
17 18 1 0
13473
M END
13474
> <ID> (331)
13475
417
13476
13477
> <NAME> (331)
13478
palmitic_acid
13479
13480
> <SOL> (331)
13481
-6.81
13482
13483
> <SOL_classification> (331)
13484
(A) low
13485
13486
> <smiles> (331)
13487
O=C(O)CCCCCCCCCCCCCCC
13488
13489
$$$$
13490
benzilic_acid
13491
RDKit 2D
13492
13493
17 18 0 0 0 0 0 0 0 0999 V2000
13494
1.5593 -3.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13495
2.5983 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13496
3.6376 -3.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13497
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13498
1.5595 -2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13499
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13500
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13501
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13502
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13503
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13504
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13505
3.8990 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13506
5.1976 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13507
6.4971 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13508
6.4980 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13509
5.1995 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13510
3.9000 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13511
1 2 2 0
13512
2 3 1 0
13513
2 4 1 0
13514
4 5 1 0
13515
4 6 1 0
13516
6 7 2 0
13517
7 8 1 0
13518
8 9 2 0
13519
9 10 1 0
13520
6 11 1 0
13521
11 10 2 0
13522
4 12 1 0
13523
12 13 2 0
13524
13 14 1 0
13525
14 15 2 0
13526
15 16 1 0
13527
12 17 1 0
13528
17 16 2 0
13529
M END
13530
> <ID> (332)
13531
418
13532
13533
> <NAME> (332)
13534
benzilic_acid
13535
13536
> <SOL> (332)
13537
-2.21
13538
13539
> <SOL_classification> (332)
13540
(B) medium
13541
13542
> <smiles> (332)
13543
O=C(O)C(O)(c(cccc1)c1)c(cccc2)c2
13544
13545
$$$$
13546
gibberellic_acid
13547
RDKit 2D
13548
13549
25 29 0 0 0 0 0 0 0 0999 V2000
13550
-1.3922 0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13551
-2.5200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13552
-0.7400 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13553
-0.7400 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13554
-1.1200 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13555
-0.1100 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13556
0.9600 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13557
2.2500 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13558
3.1500 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13559
4.3147 0.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13560
3.6100 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13561
4.7714 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13562
2.7500 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13563
1.4500 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13564
1.5300 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13565
-0.1529 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13566
-1.2087 -2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13567
0.8687 -3.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13568
0.5600 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13569
-1.6300 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13570
-2.9200 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13571
-3.3200 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13572
-4.4935 0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13573
-2.4400 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13574
-2.8195 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13575
1 2 2 0
13576
2 3 1 0
13577
3 4 1 0
13578
4 5 1 0
13579
5 6 1 0
13580
6 7 1 0
13581
7 8 1 0
13582
8 9 1 0
13583
9 10 1 0
13584
9 11 1 0
13585
11 12 2 0
13586
9 13 1 0
13587
13 14 1 0
13588
7 15 1 0
13589
15 11 1 0
13590
6 16 1 0
13591
16 17 2 0
13592
16 18 1 0
13593
4 19 1 0
13594
19 7 1 0
13595
19 14 1 0
13596
4 20 1 0
13597
20 21 2 3
13598
21 22 1 0
13599
22 23 1 0
13600
2 24 1 0
13601
24 5 1 0
13602
24 22 1 0
13603
24 25 1 0
13604
M END
13605
> <ID> (333)
13606
419
13607
13608
> <NAME> (333)
13609
gibberellic_acid
13610
13611
> <SOL> (333)
13612
-1.84
13613
13614
> <SOL_classification> (333)
13615
(B) medium
13616
13617
> <smiles> (333)
13618
O=C(OC(C1C(C2(CC(O)(C3=C)CC4)C3)C(=O)O)(C24)C=CC5O)C15C
13619
13620
$$$$
13621
isobutyric_acid
13622
RDKit 2D
13623
13624
6 5 0 0 0 0 0 0 0 0999 V2000
13625
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13626
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13627
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13628
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13629
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13630
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13631
1 2 2 0
13632
2 3 1 0
13633
2 4 1 0
13634
4 5 1 0
13635
4 6 1 0
13636
M END
13637
> <ID> (334)
13638
420
13639
13640
> <NAME> (334)
13641
isobutyric_acid
13642
13643
> <SOL> (334)
13644
0.28
13645
13646
> <SOL_classification> (334)
13647
(C) high
13648
13649
> <smiles> (334)
13650
O=C(O)C(C)C
13651
13652
$$$$
13653
indole-3-acetic_acid
13654
RDKit 2D
13655
13656
13 14 0 0 0 0 0 0 0 0999 V2000
13657
4.0330 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13658
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13659
4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13660
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13661
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13662
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13663
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13664
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13665
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13666
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13667
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13668
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13669
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13670
1 2 2 0
13671
2 3 1 0
13672
2 4 1 0
13673
4 5 1 0
13674
5 6 1 0
13675
6 7 2 0
13676
7 8 1 0
13677
7 9 1 0
13678
9 10 2 0
13679
10 11 1 0
13680
6 12 1 0
13681
12 11 2 0
13682
5 13 2 3
13683
13 8 1 0
13684
M END
13685
> <ID> (335)
13686
422
13687
13688
> <NAME> (335)
13689
indole-3-acetic_acid
13690
13691
> <SOL> (335)
13692
-2.07
13693
13694
> <SOL_classification> (335)
13695
(B) medium
13696
13697
> <smiles> (335)
13698
O=C(O)CC(c(c(N1(H))ccc2)c2)=C1
13699
13700
$$$$
13701
2-ethylbutyric_acid
13702
RDKit 2D
13703
13704
8 7 0 0 0 0 0 0 0 0999 V2000
13705
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13706
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13707
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13708
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13709
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13710
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13711
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13712
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13713
1 2 2 0
13714
2 3 1 0
13715
2 4 1 0
13716
4 5 1 0
13717
5 6 1 0
13718
4 7 1 0
13719
7 8 1 0
13720
M END
13721
> <ID> (336)
13722
423
13723
13724
> <NAME> (336)
13725
2-ethylbutyric_acid
13726
13727
> <SOL> (336)
13728
-0.81
13729
13730
> <SOL_classification> (336)
13731
(C) high
13732
13733
> <smiles> (336)
13734
O=C(O)C(CC)CC
13735
13736
$$$$
13737
valproic_acid
13738
RDKit 2D
13739
13740
10 9 0 0 0 0 0 0 0 0999 V2000
13741
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13742
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13743
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13744
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13745
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13746
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13747
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13748
3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13749
2.8649 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13750
4.9431 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13751
1 2 1 0
13752
2 3 1 0
13753
3 4 1 0
13754
4 5 1 0
13755
5 6 1 0
13756
6 7 1 0
13757
4 8 1 0
13758
8 9 1 0
13759
8 10 2 0
13760
M END
13761
> <ID> (337)
13762
424
13763
13764
> <NAME> (337)
13765
valproic_acid
13766
13767
> <SOL> (337)
13768
-1.86
13769
13770
> <SOL_classification> (337)
13771
(B) medium
13772
13773
> <smiles> (337)
13774
CCCC(CCC)C(O)=O
13775
13776
$$$$
13777
cyclohexanecarboxylic_acid
13778
RDKit 2D
13779
13780
9 9 0 0 0 0 0 0 0 0999 V2000
13781
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13782
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13783
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13784
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13785
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13786
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13787
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13788
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13789
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13790
1 2 2 0
13791
2 3 1 0
13792
2 4 1 0
13793
4 5 1 0
13794
5 6 1 0
13795
6 7 1 0
13796
7 8 1 0
13797
4 9 1 0
13798
9 8 1 0
13799
M END
13800
> <ID> (338)
13801
425
13802
13803
> <NAME> (338)
13804
cyclohexanecarboxylic_acid
13805
13806
> <SOL> (338)
13807
-1.45
13808
13809
> <SOL_classification> (338)
13810
(B) medium
13811
13812
> <smiles> (338)
13813
O=C(O)C(CCCC1)C1
13814
13815
$$$$
13816
phenoxyacetic_acid
13817
RDKit 2D
13818
13819
11 11 0 0 0 0 0 0 0 0999 V2000
13820
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13821
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13822
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13823
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13824
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13825
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13826
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13827
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13828
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13829
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13830
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13831
1 2 2 0
13832
2 3 1 0
13833
2 4 1 0
13834
4 5 1 0
13835
5 6 1 0
13836
6 7 2 0
13837
7 8 1 0
13838
8 9 2 0
13839
9 10 1 0
13840
6 11 1 0
13841
11 10 2 0
13842
M END
13843
> <ID> (339)
13844
427
13845
13846
> <NAME> (339)
13847
phenoxyacetic_acid
13848
13849
> <SOL> (339)
13850
-1.1
13851
13852
> <SOL_classification> (339)
13853
(B) medium
13854
13855
> <smiles> (339)
13856
O=C(O)COc(cccc1)c1
13857
13858
$$$$
13859
undedecanoic_acid
13860
RDKit 2D
13861
13862
13 12 0 0 0 0 0 0 0 0999 V2000
13863
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13864
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13865
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13866
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13867
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13868
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13869
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13870
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13871
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13872
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13873
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13874
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13875
14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13876
1 2 2 0
13877
2 3 1 0
13878
2 4 1 0
13879
4 5 1 0
13880
5 6 1 0
13881
6 7 1 0
13882
7 8 1 0
13883
8 9 1 0
13884
9 10 1 0
13885
10 11 1 0
13886
11 12 1 0
13887
12 13 1 0
13888
M END
13889
> <ID> (340)
13890
428
13891
13892
> <NAME> (340)
13893
undedecanoic_acid
13894
13895
> <SOL> (340)
13896
-3.55
13897
13898
> <SOL_classification> (340)
13899
(A) low
13900
13901
> <smiles> (340)
13902
O=C(O)CCCCCCCCCC
13903
13904
$$$$
13905
undecylic_acid
13906
RDKit 2D
13907
13908
13 12 0 0 0 0 0 0 0 0999 V2000
13909
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13910
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13911
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13912
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13913
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13914
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13915
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13916
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13917
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13918
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13919
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13920
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13921
14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13922
1 2 2 0
13923
2 3 1 0
13924
2 4 1 0
13925
4 5 1 0
13926
5 6 1 0
13927
6 7 1 0
13928
7 8 1 0
13929
8 9 1 0
13930
9 10 1 0
13931
10 11 1 0
13932
11 12 1 0
13933
12 13 2 0
13934
M END
13935
> <ID> (341)
13936
429
13937
13938
> <NAME> (341)
13939
undecylic_acid
13940
13941
> <SOL> (341)
13942
-3.4
13943
13944
> <SOL_classification> (341)
13945
(A) low
13946
13947
> <smiles> (341)
13948
O=C(O)CCCCCCCCC=C
13949
13950
$$$$
13951
hippuric_acid
13952
RDKit 2D
13953
13954
13 13 0 0 0 0 0 0 0 0999 V2000
13955
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13956
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13957
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13958
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13959
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13960
4.9292 -5.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13961
2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13962
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13963
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13964
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13965
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13966
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13967
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13968
1 2 2 0
13969
2 3 1 0
13970
3 4 1 0
13971
4 5 1 0
13972
5 6 2 0
13973
5 7 1 0
13974
2 8 1 0
13975
8 9 2 0
13976
9 10 1 0
13977
10 11 2 0
13978
11 12 1 0
13979
8 13 1 0
13980
13 12 2 0
13981
M END
13982
> <ID> (342)
13983
430
13984
13985
> <NAME> (342)
13986
hippuric_acid
13987
13988
> <SOL> (342)
13989
-1.68
13990
13991
> <SOL_classification> (342)
13992
(B) medium
13993
13994
> <smiles> (342)
13995
O=C(NCC(=O)O)c(cccc1)c1
13996
13997
$$$$
13998
thiophene-3-carboxylic_acid
13999
RDKit 2D
14000
14001
8 8 0 0 0 0 0 0 0 0999 V2000
14002
2.8218 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14003
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14004
1.1385 -3.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14005
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14006
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14007
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14008
-1.2135 0.3943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14009
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14010
1 2 1 0
14011
2 3 2 0
14012
2 4 1 0
14013
4 5 1 0
14014
5 6 2 0
14015
6 7 1 0
14016
7 8 1 0
14017
8 4 2 0
14018
M END
14019
> <ID> (343)
14020
432
14021
14022
> <NAME> (343)
14023
thiophene-3-carboxylic_acid
14024
14025
> <SOL> (343)
14026
-1.47
14027
14028
> <SOL_classification> (343)
14029
(B) medium
14030
14031
> <smiles> (343)
14032
OC(=O)c1ccsc1
14033
14034
$$$$
14035
2-furoic_acid
14036
RDKit 2D
14037
14038
8 8 0 0 0 0 0 0 0 0999 V2000
14039
1.1385 -3.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14040
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14041
2.8218 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14042
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14043
1.2135 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14044
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14045
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14046
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14047
1 2 2 0
14048
2 3 1 0
14049
2 4 1 0
14050
4 5 1 0
14051
5 6 1 0
14052
6 7 2 3
14053
4 8 2 3
14054
8 7 1 0
14055
M END
14056
> <ID> (344)
14057
433
14058
14059
> <NAME> (344)
14060
2-furoic_acid
14061
14062
> <SOL> (344)
14063
-0.48
14064
14065
> <SOL_classification> (344)
14066
(C) high
14067
14068
> <smiles> (344)
14069
O=C(O)C(OC=C1)=C1
14070
14071
$$$$
14072
methyl_formate
14073
RDKit 2D
14074
14075
4 3 0 0 0 0 0 0 0 0999 V2000
14076
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14077
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14078
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14079
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14080
1 2 2 0
14081
2 3 1 0
14082
3 4 1 0
14083
M END
14084
> <ID> (345)
14085
434
14086
14087
> <NAME> (345)
14088
methyl_formate
14089
14090
> <SOL> (345)
14091
0.58
14092
14093
> <SOL_classification> (345)
14094
(C) high
14095
14096
> <smiles> (345)
14097
O=COC
14098
14099
$$$$
14100
methyl_acetate
14101
RDKit 2D
14102
14103
5 4 0 0 0 0 0 0 0 0999 V2000
14104
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14105
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14106
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14107
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14108
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14109
1 2 2 0
14110
2 3 1 0
14111
3 4 1 0
14112
2 5 1 0
14113
M END
14114
> <ID> (346)
14115
435
14116
14117
> <NAME> (346)
14118
methyl_acetate
14119
14120
> <SOL> (346)
14121
0.52
14122
14123
> <SOL_classification> (346)
14124
(C) high
14125
14126
> <smiles> (346)
14127
O=C(OC)C
14128
14129
$$$$
14130
ethyl_acetate
14131
RDKit 2D
14132
14133
6 5 0 0 0 0 0 0 0 0999 V2000
14134
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14135
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14136
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14137
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14138
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14139
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14140
1 2 2 0
14141
2 3 1 0
14142
3 4 1 0
14143
4 5 1 0
14144
2 6 1 0
14145
M END
14146
> <ID> (347)
14147
437
14148
14149
> <NAME> (347)
14150
ethyl_acetate
14151
14152
> <SOL> (347)
14153
-0.04
14154
14155
> <SOL_classification> (347)
14156
(C) high
14157
14158
> <smiles> (347)
14159
O=C(OCC)C
14160
14161
$$$$
14162
propyl_formate
14163
RDKit 2D
14164
14165
6 5 0 0 0 0 0 0 0 0999 V2000
14166
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14167
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14168
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14169
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14170
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14171
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14172
1 2 2 0
14173
2 3 1 0
14174
3 4 1 0
14175
4 5 1 0
14176
5 6 1 0
14177
M END
14178
> <ID> (348)
14179
438
14180
14181
> <NAME> (348)
14182
propyl_formate
14183
14184
> <SOL> (348)
14185
-0.49
14186
14187
> <SOL_classification> (348)
14188
(C) high
14189
14190
> <smiles> (348)
14191
O=COCCC
14192
14193
$$$$
14194
methyl_propionate
14195
RDKit 2D
14196
14197
6 5 0 0 0 0 0 0 0 0999 V2000
14198
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14199
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14200
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14201
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14202
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14203
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14204
1 2 2 0
14205
2 3 1 0
14206
3 4 1 0
14207
2 5 1 0
14208
5 6 1 0
14209
M END
14210
> <ID> (349)
14211
439
14212
14213
> <NAME> (349)
14214
methyl_propionate
14215
14216
> <SOL> (349)
14217
-0.14
14218
14219
> <SOL_classification> (349)
14220
(C) high
14221
14222
> <smiles> (349)
14223
O=C(OC)CC
14224
14225
$$$$
14226
propyl_acetate
14227
RDKit 2D
14228
14229
7 6 0 0 0 0 0 0 0 0999 V2000
14230
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14231
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14232
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14233
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14234
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14235
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14236
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14237
1 2 2 0
14238
2 3 1 0
14239
3 4 1 0
14240
4 5 1 0
14241
5 6 1 0
14242
2 7 1 0
14243
M END
14244
> <ID> (350)
14245
440
14246
14247
> <NAME> (350)
14248
propyl_acetate
14249
14250
> <SOL> (350)
14251
-0.72
14252
14253
> <SOL_classification> (350)
14254
(C) high
14255
14256
> <smiles> (350)
14257
O=C(OCCC)C
14258
14259
$$$$
14260
methyl_butyrate
14261
RDKit 2D
14262
14263
7 6 0 0 0 0 0 0 0 0999 V2000
14264
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14265
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14266
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14267
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14268
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14269
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14270
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14271
1 2 2 0
14272
2 3 1 0
14273
3 4 1 0
14274
2 5 1 0
14275
5 6 1 0
14276
6 7 1 0
14277
M END
14278
> <ID> (351)
14279
442
14280
14281
> <NAME> (351)
14282
methyl_butyrate
14283
14284
> <SOL> (351)
14285
-0.82
14286
14287
> <SOL_classification> (351)
14288
(C) high
14289
14290
> <smiles> (351)
14291
O=C(OC)CCC
14292
14293
$$$$
14294
isobutyl_formate
14295
RDKit 2D
14296
14297
7 6 0 0 0 0 0 0 0 0999 V2000
14298
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14299
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14300
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14301
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14302
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14303
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14304
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14305
1 2 2 0
14306
2 3 1 0
14307
3 4 1 0
14308
4 5 1 0
14309
5 6 1 0
14310
5 7 1 0
14311
M END
14312
> <ID> (352)
14313
443
14314
14315
> <NAME> (352)
14316
isobutyl_formate
14317
14318
> <SOL> (352)
14319
-1.01
14320
14321
> <SOL_classification> (352)
14322
(B) medium
14323
14324
> <smiles> (352)
14325
O=COCC(C)C
14326
14327
$$$$
14328
isopropyl_acetate
14329
RDKit 2D
14330
14331
7 6 0 0 0 0 0 0 0 0999 V2000
14332
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14333
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14334
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14335
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14336
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14337
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14338
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14339
1 2 2 0
14340
2 3 1 0
14341
3 4 1 0
14342
4 5 1 0
14343
4 6 1 0
14344
2 7 1 0
14345
M END
14346
> <ID> (353)
14347
444
14348
14349
> <NAME> (353)
14350
isopropyl_acetate
14351
14352
> <SOL> (353)
14353
-0.55
14354
14355
> <SOL_classification> (353)
14356
(C) high
14357
14358
> <smiles> (353)
14359
O=C(OC(C)C)C
14360
14361
$$$$
14362
butyl_acetate
14363
RDKit 2D
14364
14365
8 7 0 0 0 0 0 0 0 0999 V2000
14366
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14367
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14368
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14369
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14370
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14371
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14372
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14373
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14374
1 2 2 0
14375
2 3 1 0
14376
3 4 1 0
14377
4 5 1 0
14378
5 6 1 0
14379
6 7 1 0
14380
2 8 1 0
14381
M END
14382
> <ID> (354)
14383
445
14384
14385
> <NAME> (354)
14386
butyl_acetate
14387
14388
> <SOL> (354)
14389
-1.24
14390
14391
> <SOL_classification> (354)
14392
(B) medium
14393
14394
> <smiles> (354)
14395
O=C(OCCCC)C
14396
14397
$$$$
14398
methyl_valerate
14399
RDKit 2D
14400
14401
8 7 0 0 0 0 0 0 0 0999 V2000
14402
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14403
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14404
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14405
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14406
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14407
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14408
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14409
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14410
1 2 2 0
14411
2 3 1 0
14412
3 4 1 0
14413
2 5 1 0
14414
5 6 1 0
14415
6 7 1 0
14416
7 8 1 0
14417
M END
14418
> <ID> (355)
14419
447
14420
14421
> <NAME> (355)
14422
methyl_valerate
14423
14424
> <SOL> (355)
14425
-1.36
14426
14427
> <SOL_classification> (355)
14428
(B) medium
14429
14430
> <smiles> (355)
14431
O=C(OC)CCCC
14432
14433
$$$$
14434
isobutyl_acrylate
14435
RDKit 2D
14436
14437
9 8 0 0 0 0 0 0 0 0999 V2000
14438
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14439
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14440
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14441
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14442
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14443
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14444
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14445
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14446
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14447
1 2 2 0
14448
2 3 1 0
14449
3 4 1 0
14450
4 5 1 0
14451
5 6 1 0
14452
5 7 1 0
14453
2 8 1 0
14454
8 9 2 0
14455
M END
14456
> <ID> (356)
14457
448
14458
14459
> <NAME> (356)
14460
isobutyl_acrylate
14461
14462
> <SOL> (356)
14463
-1.21
14464
14465
> <SOL_classification> (356)
14466
(B) medium
14467
14468
> <smiles> (356)
14469
O=C(OCC(C)C)C=C
14470
14471
$$$$
14472
diethyl_malonate
14473
RDKit 2D
14474
14475
11 10 0 0 0 0 0 0 0 0999 V2000
14476
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14477
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14478
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14479
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14480
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14481
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14482
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14483
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14484
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14485
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14486
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14487
1 2 2 0
14488
2 3 1 0
14489
3 4 1 0
14490
4 5 1 0
14491
2 6 1 0
14492
6 7 1 0
14493
7 8 2 0
14494
7 9 1 0
14495
9 10 1 0
14496
10 11 1 0
14497
M END
14498
> <ID> (357)
14499
449
14500
14501
> <NAME> (357)
14502
diethyl_malonate
14503
14504
> <SOL> (357)
14505
-0.82
14506
14507
> <SOL_classification> (357)
14508
(C) high
14509
14510
> <smiles> (357)
14511
O=C(OCC)CC(=O)OCC
14512
14513
$$$$
14514
amyl_acetate
14515
RDKit 2D
14516
14517
9 8 0 0 0 0 0 0 0 0999 V2000
14518
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14519
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14520
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14521
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14522
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14523
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14524
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14525
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14526
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14527
1 2 2 0
14528
2 3 1 0
14529
3 4 1 0
14530
4 5 1 0
14531
5 6 1 0
14532
6 7 1 0
14533
7 8 1 0
14534
2 9 1 0
14535
M END
14536
> <ID> (358)
14537
450
14538
14539
> <NAME> (358)
14540
amyl_acetate
14541
14542
> <SOL> (358)
14543
-1.89
14544
14545
> <SOL_classification> (358)
14546
(B) medium
14547
14548
> <smiles> (358)
14549
O=C(OCCCCC)C
14550
14551
$$$$
14552
methyl_capronate
14553
RDKit 2D
14554
14555
9 8 0 0 0 0 0 0 0 0999 V2000
14556
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14557
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14558
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14559
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14560
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14561
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14562
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14563
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14564
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14565
1 2 2 0
14566
2 3 1 0
14567
3 4 1 0
14568
2 5 1 0
14569
5 6 1 0
14570
6 7 1 0
14571
7 8 1 0
14572
8 9 1 0
14573
M END
14574
> <ID> (359)
14575
452
14576
14577
> <NAME> (359)
14578
methyl_capronate
14579
14580
> <SOL> (359)
14581
-2
14582
14583
> <SOL_classification> (359)
14584
(B) medium
14585
14586
> <smiles> (359)
14587
O=C(OC)CCCCC
14588
14589
$$$$
14590
ethyl_valerate
14591
RDKit 2D
14592
14593
9 8 0 0 0 0 0 0 0 0999 V2000
14594
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14595
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14596
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14597
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14598
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14599
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14600
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14601
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14602
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14603
1 2 2 0
14604
2 3 1 0
14605
3 4 1 0
14606
4 5 1 0
14607
2 6 1 0
14608
6 7 1 0
14609
7 8 1 0
14610
8 9 1 0
14611
M END
14612
> <ID> (360)
14613
453
14614
14615
> <NAME> (360)
14616
ethyl_valerate
14617
14618
> <SOL> (360)
14619
-1.75
14620
14621
> <SOL_classification> (360)
14622
(B) medium
14623
14624
> <smiles> (360)
14625
O=C(OCC)CCCC
14626
14627
$$$$
14628
isoamyl_acetate
14629
RDKit 2D
14630
14631
9 8 0 0 0 0 0 0 0 0999 V2000
14632
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14633
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14634
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14635
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14636
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14637
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14638
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14639
6.5000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14640
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14641
1 2 2 0
14642
2 3 1 0
14643
3 4 1 0
14644
4 5 1 0
14645
5 6 1 0
14646
6 7 1 0
14647
6 8 1 0
14648
2 9 1 0
14649
M END
14650
> <ID> (361)
14651
454
14652
14653
> <NAME> (361)
14654
isoamyl_acetate
14655
14656
> <SOL> (361)
14657
-1.92
14658
14659
> <SOL_classification> (361)
14660
(B) medium
14661
14662
> <smiles> (361)
14663
O=C(OCCC(C)C)C
14664
14665
$$$$
14666
hexyl_acetate
14667
RDKit 2D
14668
14669
10 9 0 0 0 0 0 0 0 0999 V2000
14670
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14671
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14672
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14673
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14674
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14675
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14676
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14677
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14678
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14679
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14680
1 2 2 0
14681
2 3 1 0
14682
3 4 1 0
14683
4 5 1 0
14684
5 6 1 0
14685
6 7 1 0
14686
7 8 1 0
14687
8 9 1 0
14688
2 10 1 0
14689
M END
14690
> <ID> (362)
14691
455
14692
14693
> <NAME> (362)
14694
hexyl_acetate
14695
14696
> <SOL> (362)
14697
-2.46
14698
14699
> <SOL_classification> (362)
14700
(B) medium
14701
14702
> <smiles> (362)
14703
O=C(OCCCCCC)C
14704
14705
$$$$
14706
methyl_caprylate
14707
RDKit 2D
14708
14709
11 10 0 0 0 0 0 0 0 0999 V2000
14710
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14711
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14712
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14713
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14714
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14715
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14716
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14717
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14718
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14719
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14720
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14721
1 2 2 0
14722
2 3 1 0
14723
3 4 1 0
14724
2 5 1 0
14725
5 6 1 0
14726
6 7 1 0
14727
7 8 1 0
14728
8 9 1 0
14729
9 10 1 0
14730
10 11 1 0
14731
M END
14732
> <ID> (363)
14733
457
14734
14735
> <NAME> (363)
14736
methyl_caprylate
14737
14738
> <SOL> (363)
14739
-3.39
14740
14741
> <SOL_classification> (363)
14742
(A) low
14743
14744
> <smiles> (363)
14745
O=C(OC)CCCCCCC
14746
14747
$$$$
14748
ethyl_heptylate
14749
RDKit 2D
14750
14751
11 10 0 0 0 0 0 0 0 0999 V2000
14752
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14753
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14754
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14755
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14756
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14757
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14758
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14759
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14760
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14761
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14762
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14763
1 2 2 0
14764
2 3 1 0
14765
3 4 1 0
14766
4 5 1 0
14767
2 6 1 0
14768
6 7 1 0
14769
7 8 1 0
14770
8 9 1 0
14771
9 10 1 0
14772
10 11 1 0
14773
M END
14774
> <ID> (364)
14775
458
14776
14777
> <NAME> (364)
14778
ethyl_heptylate
14779
14780
> <SOL> (364)
14781
-2.71
14782
14783
> <SOL_classification> (364)
14784
(B) medium
14785
14786
> <smiles> (364)
14787
O=C(OCC)CCCCCC
14788
14789
$$$$
14790
glyceryl_triacetate
14791
RDKit 2D
14792
14793
15 14 0 0 0 0 0 0 0 0999 V2000
14794
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14795
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14796
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14797
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14798
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14799
5.2030 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14800
6.5039 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14801
6.5063 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14802
7.5421 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14803
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14804
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14805
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14806
10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14807
9.0999 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14808
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14809
1 2 2 0
14810
2 3 1 0
14811
3 4 1 0
14812
4 5 1 0
14813
5 6 1 0
14814
6 7 1 0
14815
7 8 2 0
14816
7 9 1 0
14817
5 10 1 0
14818
10 11 1 0
14819
11 12 1 0
14820
12 13 2 0
14821
12 14 1 0
14822
2 15 1 0
14823
M END
14824
> <ID> (365)
14825
459
14826
14827
> <NAME> (365)
14828
glyceryl_triacetate
14829
14830
> <SOL> (365)
14831
-0.6
14832
14833
> <SOL_classification> (365)
14834
(C) high
14835
14836
> <smiles> (365)
14837
O=C(OCC(OC(=O)C)COC(=O)C)C
14838
14839
$$$$
14840
ethyl_caprylate
14841
RDKit 2D
14842
14843
12 11 0 0 0 0 0 0 0 0999 V2000
14844
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14845
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14846
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14847
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14848
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14849
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14850
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14851
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14852
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14853
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14854
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14855
12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14856
1 2 2 0
14857
2 3 1 0
14858
3 4 1 0
14859
4 5 1 0
14860
2 6 1 0
14861
6 7 1 0
14862
7 8 1 0
14863
8 9 1 0
14864
9 10 1 0
14865
10 11 1 0
14866
11 12 1 0
14867
M END
14868
> <ID> (366)
14869
460
14870
14871
> <NAME> (366)
14872
ethyl_caprylate
14873
14874
> <SOL> (366)
14875
-3.39
14876
14877
> <SOL_classification> (366)
14878
(A) low
14879
14880
> <smiles> (366)
14881
O=C(OCC)CCCCCCC
14882
14883
$$$$
14884
ethyl_caprinate
14885
RDKit 2D
14886
14887
14 13 0 0 0 0 0 0 0 0999 V2000
14888
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14889
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14890
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14891
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14892
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14893
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14894
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14895
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14896
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14897
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14898
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14899
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14900
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14901
15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14902
1 2 2 0
14903
2 3 1 0
14904
3 4 1 0
14905
4 5 1 0
14906
2 6 1 0
14907
6 7 1 0
14908
7 8 1 0
14909
8 9 1 0
14910
9 10 1 0
14911
10 11 1 0
14912
11 12 1 0
14913
12 13 1 0
14914
13 14 1 0
14915
M END
14916
> <ID> (367)
14917
462
14918
14919
> <NAME> (367)
14920
ethyl_caprinate
14921
14922
> <SOL> (367)
14923
-4.1
14924
14925
> <SOL_classification> (367)
14926
(A) low
14927
14928
> <smiles> (367)
14929
O=C(OCC)CCCCCCCCC
14930
14931
$$$$
14932
methyl_acrylate
14933
RDKit 2D
14934
14935
6 5 0 0 0 0 0 0 0 0999 V2000
14936
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14937
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14938
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14939
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14940
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14941
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14942
1 2 2 0
14943
2 3 1 0
14944
3 4 1 0
14945
2 5 1 0
14946
5 6 2 0
14947
M END
14948
> <ID> (368)
14949
463
14950
14951
> <NAME> (368)
14952
methyl_acrylate
14953
14954
> <SOL> (368)
14955
-0.22
14956
14957
> <SOL_classification> (368)
14958
(C) high
14959
14960
> <smiles> (368)
14961
O=C(OC)C=C
14962
14963
$$$$
14964
ethyl_acrylate
14965
RDKit 2D
14966
14967
7 6 0 0 0 0 0 0 0 0999 V2000
14968
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14969
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14970
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14971
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14972
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14973
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14974
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14975
1 2 2 0
14976
2 3 1 0
14977
3 4 1 0
14978
4 5 1 0
14979
2 6 1 0
14980
6 7 2 0
14981
M END
14982
> <ID> (369)
14983
464
14984
14985
> <NAME> (369)
14986
ethyl_acrylate
14987
14988
> <SOL> (369)
14989
-0.74
14990
14991
> <SOL_classification> (369)
14992
(C) high
14993
14994
> <smiles> (369)
14995
O=C(OCC)C=C
14996
14997
$$$$
14998
methyl_methacrylate
14999
RDKit 2D
15000
15001
7 6 0 0 0 0 0 0 0 0999 V2000
15002
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15003
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15004
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15005
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15006
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15007
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15008
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15009
1 2 2 0
15010
2 3 1 0
15011
3 4 1 0
15012
2 5 1 0
15013
5 6 2 0
15014
5 7 1 0
15015
M END
15016
> <ID> (370)
15017
465
15018
15019
> <NAME> (370)
15020
methyl_methacrylate
15021
15022
> <SOL> (370)
15023
-0.8
15024
15025
> <SOL_classification> (370)
15026
(C) high
15027
15028
> <smiles> (370)
15029
O=C(OC)C(=C)C
15030
15031
$$$$
15032
ethyl_benzoate
15033
RDKit 2D
15034
15035
11 11 0 0 0 0 0 0 0 0999 V2000
15036
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15037
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15038
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15039
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15040
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15041
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15042
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15043
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15044
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15045
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15046
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15047
1 2 2 0
15048
2 3 1 0
15049
3 4 1 0
15050
4 5 1 0
15051
2 6 1 0
15052
6 7 2 0
15053
7 8 1 0
15054
8 9 2 0
15055
9 10 1 0
15056
6 11 1 0
15057
11 10 2 0
15058
M END
15059
> <ID> (371)
15060
467
15061
15062
> <NAME> (371)
15063
ethyl_benzoate
15064
15065
> <SOL> (371)
15066
-2.32
15067
15068
> <SOL_classification> (371)
15069
(B) medium
15070
15071
> <smiles> (371)
15072
O=C(OCC)c(cccc1)c1
15073
15074
$$$$
15075
dimethyl_phthalate
15076
RDKit 2D
15077
15078
14 14 0 0 0 0 0 0 0 0999 V2000
15079
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15080
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15081
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15082
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15083
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15084
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15085
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15086
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15087
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15088
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15089
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15090
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15091
3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15092
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15093
1 2 2 0
15094
2 3 1 0
15095
3 4 1 0
15096
2 5 1 0
15097
5 6 2 0
15098
6 7 1 0
15099
7 8 2 0
15100
8 9 1 0
15101
6 10 1 0
15102
10 11 2 0
15103
10 12 1 0
15104
12 13 1 0
15105
5 14 1 0
15106
14 9 2 0
15107
M END
15108
> <ID> (372)
15109
468
15110
15111
> <NAME> (372)
15112
dimethyl_phthalate
15113
15114
> <SOL> (372)
15115
-1.66
15116
15117
> <SOL_classification> (372)
15118
(B) medium
15119
15120
> <smiles> (372)
15121
O=C(OC)c(c(ccc1)C(=O)OC)c1
15122
15123
$$$$
15124
propyl_benzoate
15125
RDKit 2D
15126
15127
12 12 0 0 0 0 0 0 0 0999 V2000
15128
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15129
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15130
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15131
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15132
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15133
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15134
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15135
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15136
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15137
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15138
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15139
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15140
1 2 2 0
15141
2 3 1 0
15142
3 4 1 0
15143
4 5 1 0
15144
5 6 1 0
15145
2 7 1 0
15146
7 8 2 0
15147
8 9 1 0
15148
9 10 2 0
15149
10 11 1 0
15150
7 12 1 0
15151
12 11 2 0
15152
M END
15153
> <ID> (373)
15154
469
15155
15156
> <NAME> (373)
15157
propyl_benzoate
15158
15159
> <SOL> (373)
15160
-2.67
15161
15162
> <SOL_classification> (373)
15163
(B) medium
15164
15165
> <smiles> (373)
15166
O=C(OCCC)c(cccc1)c1
15167
15168
$$$$
15169
diethyl_phthalate
15170
RDKit 2D
15171
15172
16 16 0 0 0 0 0 0 0 0999 V2000
15173
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15174
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15175
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15176
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15177
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15178
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15179
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15180
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15181
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15182
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15183
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15184
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15185
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15186
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15187
3.8916 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15188
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15189
1 2 2 0
15190
2 3 1 0
15191
3 4 1 0
15192
4 5 1 0
15193
2 6 1 0
15194
6 7 2 0
15195
7 8 1 0
15196
8 9 2 0
15197
9 10 1 0
15198
7 11 1 0
15199
11 12 2 0
15200
11 13 1 0
15201
13 14 1 0
15202
14 15 1 0
15203
6 16 1 0
15204
16 10 2 0
15205
M END
15206
> <ID> (374)
15207
470
15208
15209
> <NAME> (374)
15210
diethyl_phthalate
15211
15212
> <SOL> (374)
15213
-2.35
15214
15215
> <SOL_classification> (374)
15216
(B) medium
15217
15218
> <smiles> (374)
15219
O=C(OCC)c(c(ccc1)C(=O)OCC)c1
15220
15221
$$$$
15222
diisobutyl_phthalate
15223
RDKit 2D
15224
15225
20 20 0 0 0 0 0 0 0 0999 V2000
15226
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15227
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15228
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15229
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15230
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15231
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15232
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15233
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15234
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15235
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15236
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15237
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15238
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15239
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15240
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15241
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15242
3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15243
4.9291 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15244
2.8509 5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15245
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15246
1 2 2 0
15247
2 3 1 0
15248
3 4 1 0
15249
4 5 1 0
15250
5 6 1 0
15251
5 7 1 0
15252
2 8 1 0
15253
8 9 2 0
15254
9 10 1 0
15255
10 11 2 0
15256
11 12 1 0
15257
9 13 1 0
15258
13 14 2 0
15259
13 15 1 0
15260
15 16 1 0
15261
16 17 1 0
15262
17 18 1 0
15263
17 19 1 0
15264
8 20 1 0
15265
20 12 2 0
15266
M END
15267
> <ID> (375)
15268
472
15269
15270
> <NAME> (375)
15271
diisobutyl_phthalate
15272
15273
> <SOL> (375)
15274
-4.66
15275
15276
> <SOL_classification> (375)
15277
(A) low
15278
15279
> <smiles> (375)
15280
O=C(OCC(C)C)c(c(ccc1)C(=O)OCC(C)C)c1
15281
15282
$$$$
15283
di-(2-ethylhexyl)-phthalate
15284
RDKit 2D
15285
15286
28 28 0 0 0 0 0 0 0 0999 V2000
15287
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15288
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15289
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15290
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15291
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15292
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15293
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15294
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15295
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15296
2.5917 -6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15297
2.5913 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15298
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15299
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15300
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15301
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15302
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15303
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15304
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15305
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15306
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15307
3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15308
5.1894 6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15309
5.1872 7.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15310
6.4854 8.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15311
6.4837 9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15312
2.5916 6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15313
2.5912 7.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15314
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15315
1 2 2 0
15316
2 3 1 0
15317
3 4 1 0
15318
4 5 1 0
15319
5 6 1 0
15320
6 7 1 0
15321
7 8 1 0
15322
8 9 1 0
15323
5 10 1 0
15324
10 11 1 0
15325
2 12 1 0
15326
12 13 2 0
15327
13 14 1 0
15328
14 15 2 0
15329
15 16 1 0
15330
13 17 1 0
15331
17 18 2 0
15332
17 19 1 0
15333
19 20 1 0
15334
20 21 1 0
15335
21 22 1 0
15336
22 23 1 0
15337
23 24 1 0
15338
24 25 1 0
15339
21 26 1 0
15340
26 27 1 0
15341
12 28 1 0
15342
28 16 2 0
15343
M END
15344
> <ID> (376)
15345
473
15346
15347
> <NAME> (376)
15348
di-(2-ethylhexyl)-phthalate
15349
15350
> <SOL> (376)
15351
-6.96
15352
15353
> <SOL_classification> (376)
15354
(A) low
15355
15356
> <smiles> (376)
15357
O=C(OCC(CCCC)CC)c(c(ccc1)C(=O)OCC(CCCC)CC)c1
15358
15359
$$$$
15360
benzyl_butyl_phthalate
15361
RDKit 2D
15362
15363
23 24 0 0 0 0 0 0 0 0999 V2000
15364
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15365
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15366
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15367
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15368
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15369
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15370
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15371
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15372
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15373
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15374
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15375
5.1876 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15376
5.1824 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15377
3.8808 -8.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15378
2.5844 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15379
6.4915 -5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15380
6.4978 -4.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15381
7.7876 -6.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15382
9.0915 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15383
10.3875 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15384
11.6914 -5.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15385
12.7277 -5.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15386
2.5895 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15387
1 2 2 0
15388
2 3 1 0
15389
3 4 1 0
15390
4 5 1 0
15391
5 6 2 0
15392
6 7 1 0
15393
7 8 2 0
15394
8 9 1 0
15395
5 10 1 0
15396
10 9 2 0
15397
2 11 1 0
15398
11 12 2 0
15399
12 13 1 0
15400
13 14 2 0
15401
14 15 1 0
15402
12 16 1 0
15403
16 17 2 0
15404
16 18 1 0
15405
18 19 1 0
15406
19 20 1 0
15407
20 21 1 0
15408
21 22 1 0
15409
11 23 1 0
15410
23 15 2 0
15411
M END
15412
> <ID> (377)
15413
474
15414
15415
> <NAME> (377)
15416
benzyl_butyl_phthalate
15417
15418
> <SOL> (377)
15419
-5.64
15420
15421
> <SOL_classification> (377)
15422
(A) low
15423
15424
> <smiles> (377)
15425
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2
15426
15427
$$$$
15428
dimethoxymethane
15429
RDKit 2D
15430
15431
5 4 0 0 0 0 0 0 0 0999 V2000
15432
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15433
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15434
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15435
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15436
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15437
1 2 1 0
15438
2 3 1 0
15439
3 4 1 0
15440
4 5 1 0
15441
M END
15442
> <ID> (378)
15443
475
15444
15445
> <NAME> (378)
15446
dimethoxymethane
15447
15448
> <SOL> (378)
15449
0.48
15450
15451
> <SOL_classification> (378)
15452
(C) high
15453
15454
> <smiles> (378)
15455
COCOC
15456
15457
$$$$
15458
methyl_propyl_ether
15459
RDKit 2D
15460
15461
5 4 0 0 0 0 0 0 0 0999 V2000
15462
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15463
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15464
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15465
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15466
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15467
1 2 1 0
15468
2 3 1 0
15469
3 4 1 0
15470
4 5 1 0
15471
M END
15472
> <ID> (379)
15473
477
15474
15475
> <NAME> (379)
15476
methyl_propyl_ether
15477
15478
> <SOL> (379)
15479
-0.39
15480
15481
> <SOL_classification> (379)
15482
(C) high
15483
15484
> <smiles> (379)
15485
COCCC
15486
15487
$$$$
15488
methyl_isopropyl_ether
15489
RDKit 2D
15490
15491
5 4 0 0 0 0 0 0 0 0999 V2000
15492
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15493
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15494
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15495
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15496
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15497
1 2 1 0
15498
2 3 1 0
15499
3 4 1 0
15500
3 5 1 0
15501
M END
15502
> <ID> (380)
15503
478
15504
15505
> <NAME> (380)
15506
methyl_isopropyl_ether
15507
15508
> <SOL> (380)
15509
-0.06
15510
15511
> <SOL_classification> (380)
15512
(C) high
15513
15514
> <smiles> (380)
15515
COC(C)C
15516
15517
$$$$
15518
methyl_butyl_ether
15519
RDKit 2D
15520
15521
6 5 0 0 0 0 0 0 0 0999 V2000
15522
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15523
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15524
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15525
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15526
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15527
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15528
1 2 1 0
15529
2 3 1 0
15530
3 4 1 0
15531
4 5 1 0
15532
5 6 1 0
15533
M END
15534
> <ID> (381)
15535
479
15536
15537
> <NAME> (381)
15538
methyl_butyl_ether
15539
15540
> <SOL> (381)
15541
-0.99
15542
15543
> <SOL_classification> (381)
15544
(C) high
15545
15546
> <smiles> (381)
15547
COCCCC
15548
15549
$$$$
15550
ethyl_propyl_ether
15551
RDKit 2D
15552
15553
6 5 0 0 0 0 0 0 0 0999 V2000
15554
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15555
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15556
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15557
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15558
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15559
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15560
1 2 1 0
15561
2 3 1 0
15562
3 4 1 0
15563
4 5 1 0
15564
5 6 1 0
15565
M END
15566
> <ID> (382)
15567
480
15568
15569
> <NAME> (382)
15570
ethyl_propyl_ether
15571
15572
> <SOL> (382)
15573
-0.66
15574
15575
> <SOL_classification> (382)
15576
(C) high
15577
15578
> <smiles> (382)
15579
CCOCCC
15580
15581
$$$$
15582
ethyl_isopropyl_ether
15583
RDKit 2D
15584
15585
6 5 0 0 0 0 0 0 0 0999 V2000
15586
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15587
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15588
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15589
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15590
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15591
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15592
1 2 1 0
15593
2 3 1 0
15594
3 4 1 0
15595
4 5 1 0
15596
4 6 1 0
15597
M END
15598
> <ID> (383)
15599
482
15600
15601
> <NAME> (383)
15602
ethyl_isopropyl_ether
15603
15604
> <SOL> (383)
15605
-0.55
15606
15607
> <SOL_classification> (383)
15608
(C) high
15609
15610
> <smiles> (383)
15611
CCOC(C)C
15612
15613
$$$$
15614
tetrahydropyran
15615
RDKit 2D
15616
15617
6 6 0 0 0 0 0 0 0 0999 V2000
15618
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15619
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15620
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15621
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15622
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15623
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15624
1 2 1 0
15625
2 3 1 0
15626
3 4 1 0
15627
4 5 1 0
15628
1 6 1 0
15629
6 5 1 0
15630
M END
15631
> <ID> (384)
15632
483
15633
15634
> <NAME> (384)
15635
tetrahydropyran
15636
15637
> <SOL> (384)
15638
-0.03
15639
15640
> <SOL_classification> (384)
15641
(C) high
15642
15643
> <smiles> (384)
15644
O(CCCC1)C1
15645
15646
$$$$
15647
dipropyl_ether
15648
RDKit 2D
15649
15650
7 6 0 0 0 0 0 0 0 0999 V2000
15651
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15652
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15653
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15654
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15655
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15656
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15657
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15658
1 2 1 0
15659
2 3 1 0
15660
3 4 1 0
15661
4 5 1 0
15662
5 6 1 0
15663
6 7 1 0
15664
M END
15665
> <ID> (385)
15666
484
15667
15668
> <NAME> (385)
15669
dipropyl_ether
15670
15671
> <SOL> (385)
15672
-1.62
15673
15674
> <SOL_classification> (385)
15675
(B) medium
15676
15677
> <smiles> (385)
15678
CCCOCCC
15679
15680
$$$$
15681
diisopropyl_ether
15682
RDKit 2D
15683
15684
7 6 0 0 0 0 0 0 0 0999 V2000
15685
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15686
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15687
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15688
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15689
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15690
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15691
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15692
1 2 1 0
15693
2 3 1 0
15694
2 4 1 0
15695
1 5 1 0
15696
5 6 1 0
15697
5 7 1 0
15698
M END
15699
> <ID> (386)
15700
485
15701
15702
> <NAME> (386)
15703
diisopropyl_ether
15704
15705
> <SOL> (386)
15706
-1.1
15707
15708
> <SOL_classification> (386)
15709
(B) medium
15710
15711
> <smiles> (386)
15712
O(C(C)C)C(C)C
15713
15714
$$$$
15715
1,2-diethoxyethane
15716
RDKit 2D
15717
15718
8 7 0 0 0 0 0 0 0 0999 V2000
15719
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15720
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15721
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15722
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15723
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15724
6.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15725
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15726
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15727
1 2 1 0
15728
2 3 1 0
15729
3 4 1 0
15730
4 5 1 0
15731
5 6 1 0
15732
6 7 1 0
15733
7 8 1 0
15734
M END
15735
> <ID> (387)
15736
487
15737
15738
> <NAME> (387)
15739
1,2-diethoxyethane
15740
15741
> <SOL> (387)
15742
-0.77
15743
15744
> <SOL_classification> (387)
15745
(C) high
15746
15747
> <smiles> (387)
15748
CCOCCOCC
15749
15750
$$$$
15751
1,1-diethoxyethane
15752
RDKit 2D
15753
15754
8 7 0 0 0 0 0 0 0 0999 V2000
15755
5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15756
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15757
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15758
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15759
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15760
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15761
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15762
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15763
1 2 1 0
15764
2 3 1 0
15765
3 4 1 0
15766
4 5 1 0
15767
2 6 1 0
15768
1 7 1 0
15769
7 8 1 0
15770
M END
15771
> <ID> (388)
15772
488
15773
15774
> <NAME> (388)
15775
1,1-diethoxyethane
15776
15777
> <SOL> (388)
15778
-0.43
15779
15780
> <SOL_classification> (388)
15781
(C) high
15782
15783
> <smiles> (388)
15784
O(C(OCC)C)CC
15785
15786
$$$$
15787
dibutyl_ether
15788
RDKit 2D
15789
15790
9 8 0 0 0 0 0 0 0 0999 V2000
15791
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15792
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15793
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15794
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15795
5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15796
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15797
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15798
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15799
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15800
1 2 1 0
15801
2 3 1 0
15802
3 4 1 0
15803
4 5 1 0
15804
5 6 1 0
15805
6 7 1 0
15806
7 8 1 0
15807
8 9 1 0
15808
M END
15809
> <ID> (389)
15810
489
15811
15812
> <NAME> (389)
15813
dibutyl_ether
15814
15815
> <SOL> (389)
15816
-1.85
15817
15818
> <SOL_classification> (389)
15819
(B) medium
15820
15821
> <smiles> (389)
15822
CCCCOCCCC
15823
15824
$$$$
15825
ethyl_vinyl_ether
15826
RDKit 2D
15827
15828
5 4 0 0 0 0 0 0 0 0999 V2000
15829
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15830
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15831
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15832
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15833
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15834
1 2 1 0
15835
2 3 1 0
15836
3 4 1 0
15837
4 5 2 0
15838
M END
15839
> <ID> (390)
15840
490
15841
15842
> <NAME> (390)
15843
ethyl_vinyl_ether
15844
15845
> <SOL> (390)
15846
-0.85
15847
15848
> <SOL_classification> (390)
15849
(C) high
15850
15851
> <smiles> (390)
15852
CCOC=C
15853
15854
$$$$
15855
diphenyl_ether
15856
RDKit 2D
15857
15858
13 14 0 0 0 0 0 0 0 0999 V2000
15859
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15860
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15861
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15862
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15863
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15864
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15865
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15866
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15867
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15868
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15869
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15870
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15871
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15872
1 2 2 0
15873
2 3 1 0
15874
3 4 2 0
15875
4 5 1 0
15876
5 6 2 0
15877
6 1 1 0
15878
6 7 1 0
15879
7 8 1 0
15880
8 9 2 0
15881
9 10 1 0
15882
10 11 2 0
15883
11 12 1 0
15884
12 13 2 0
15885
13 8 1 0
15886
M END
15887
> <ID> (391)
15888
492
15889
15890
> <NAME> (391)
15891
diphenyl_ether
15892
15893
> <SOL> (391)
15894
-3.96
15895
15896
> <SOL_classification> (391)
15897
(A) low
15898
15899
> <smiles> (391)
15900
c1ccccc1Oc2ccccc2
15901
15902
$$$$
15903
dibenzo-p-dioxine
15904
RDKit 2D
15905
15906
14 16 0 0 0 0 0 0 0 0999 V2000
15907
0.0000 1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15908
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15909
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15910
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15911
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15912
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15913
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15914
0.0000 -1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15915
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15916
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15917
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15918
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15919
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15920
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15921
1 2 1 0
15922
2 3 2 0
15923
3 4 1 0
15924
4 5 2 0
15925
5 6 1 0
15926
6 7 2 0
15927
7 2 1 0
15928
7 8 1 0
15929
8 9 1 0
15930
9 10 2 0
15931
10 11 1 0
15932
11 12 2 0
15933
12 13 1 0
15934
13 14 2 0
15935
14 1 1 0
15936
14 9 1 0
15937
M END
15938
> <ID> (392)
15939
493
15940
15941
> <NAME> (392)
15942
dibenzo-p-dioxine
15943
15944
> <SOL> (392)
15945
-5.31
15946
15947
> <SOL_classification> (392)
15948
(A) low
15949
15950
> <smiles> (392)
15951
o2c1ccccc1oc3ccccc23
15952
15953
$$$$
15954
ditolyl_ether
15955
RDKit 2D
15956
15957
15 16 0 0 0 0 0 0 0 0999 V2000
15958
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15959
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15960
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15961
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15962
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15963
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15964
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15965
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15966
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15967
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15968
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15969
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15970
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15971
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15972
-0.2470 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15973
1 2 1 0
15974
2 3 2 0
15975
3 4 1 0
15976
4 5 2 0
15977
5 6 1 0
15978
6 7 2 0
15979
7 2 1 0
15980
6 8 1 0
15981
8 9 1 0
15982
9 10 2 0
15983
10 11 1 0
15984
11 12 2 0
15985
12 13 1 0
15986
13 14 2 0
15987
14 9 1 0
15988
13 15 1 0
15989
M END
15990
> <ID> (393)
15991
494
15992
15993
> <NAME> (393)
15994
ditolyl_ether
15995
15996
> <SOL> (393)
15997
-4.85
15998
15999
> <SOL_classification> (393)
16000
(A) low
16001
16002
> <smiles> (393)
16003
Cc1cccc(c1)Oc2cccc(c2)C
16004
16005
$$$$
16006
propylene_oxide
16007
RDKit 2D
16008
16009
4 4 0 0 0 0 0 0 0 0999 V2000
16010
-0.7500 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16011
0.7500 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16012
1.7892 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16013
0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16014
1 2 1 0
16015
2 3 1 0
16016
1 4 1 0
16017
4 2 1 0
16018
M END
16019
> <ID> (394)
16020
495
16021
16022
> <NAME> (394)
16023
propylene_oxide
16024
16025
> <SOL> (394)
16026
-0.59
16027
16028
> <SOL_classification> (394)
16029
(C) high
16030
16031
> <smiles> (394)
16032
O(C1C)C1
16033
16034
$$$$
16035
tetrahydrofuran
16036
RDKit 2D
16037
16038
5 5 0 0 0 0 0 0 0 0999 V2000
16039
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16040
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16041
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16042
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16043
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16044
1 2 1 0
16045
2 3 1 0
16046
3 4 1 0
16047
1 5 1 0
16048
5 4 1 0
16049
M END
16050
> <ID> (395)
16051
497
16052
16053
> <NAME> (395)
16054
tetrahydrofuran
16055
16056
> <SOL> (395)
16057
0.56
16058
16059
> <SOL_classification> (395)
16060
(C) high
16061
16062
> <smiles> (395)
16063
O(CCC1)C1
16064
16065
$$$$
16066
2-methyltetrahydrofuran
16067
RDKit 2D
16068
16069
6 6 0 0 0 0 0 0 0 0999 V2000
16070
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16071
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16072
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16073
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16074
2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16075
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16076
1 2 1 0
16077
2 3 1 0
16078
3 4 1 0
16079
2 5 1 0
16080
1 6 1 0
16081
6 4 1 0
16082
M END
16083
> <ID> (396)
16084
498
16085
16086
> <NAME> (396)
16087
2-methyltetrahydrofuran
16088
16089
> <SOL> (396)
16090
0.11
16091
16092
> <SOL_classification> (396)
16093
(C) high
16094
16095
> <smiles> (396)
16096
O(C(CC1)C)C1
16097
16098
$$$$
16099
furan
16100
RDKit 2D
16101
16102
5 5 0 0 0 0 0 0 0 0999 V2000
16103
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16104
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16105
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16106
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16107
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16108
1 2 1 0
16109
2 3 2 3
16110
3 4 1 0
16111
4 5 2 3
16112
5 1 1 0
16113
M END
16114
> <ID> (397)
16115
499
16116
16117
> <NAME> (397)
16118
furan
16119
16120
> <SOL> (397)
16121
-0.82
16122
16123
> <SOL_classification> (397)
16124
(C) high
16125
16126
> <smiles> (397)
16127
O1C=CC=C1
16128
16129
$$$$
16130
dibenzofuran
16131
RDKit 2D
16132
16133
13 15 0 0 0 0 0 0 0 0999 V2000
16134
0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16135
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16136
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16137
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16138
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16139
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16140
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16141
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16142
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16143
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16144
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16145
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16146
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16147
1 2 1 0
16148
2 3 2 0
16149
3 4 1 0
16150
4 5 1 0
16151
5 6 2 0
16152
6 7 1 0
16153
7 8 2 0
16154
3 9 1 0
16155
9 10 2 0
16156
10 11 1 0
16157
2 12 1 0
16158
12 11 2 0
16159
1 13 1 0
16160
13 4 2 0
16161
13 8 1 0
16162
M END
16163
> <ID> (398)
16164
500
16165
16166
> <NAME> (398)
16167
dibenzofuran
16168
16169
> <SOL> (398)
16170
-4.6
16171
16172
> <SOL_classification> (398)
16173
(A) low
16174
16175
> <smiles> (398)
16176
o(c(c(c1cccc2)ccc3)c3)c12
16177
16178
$$$$
16179
citric_acid
16180
RDKit 2D
16181
16182
13 12 0 0 0 0 0 0 0 0999 V2000
16183
2.8611 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16184
3.9000 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16185
4.9394 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16186
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16187
3.9000 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16188
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16189
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16190
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16191
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16192
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16193
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16194
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16195
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16196
1 2 2 0
16197
2 3 1 0
16198
2 4 1 0
16199
4 5 1 0
16200
4 6 1 0
16201
6 7 1 0
16202
7 8 2 0
16203
7 9 1 0
16204
4 10 1 0
16205
10 11 1 0
16206
11 12 2 0
16207
11 13 1 0
16208
M END
16209
> <ID> (399)
16210
502
16211
16212
> <NAME> (399)
16213
citric_acid
16214
16215
> <SOL> (399)
16216
0.51
16217
16218
> <SOL_classification> (399)
16219
(C) high
16220
16221
> <smiles> (399)
16222
O=C(O)C(O)(CC(=O)O)CC(=O)O
16223
16224
$$$$
16225
glucose
16226
RDKit 2D
16227
16228
12 12 0 0 0 0 0 0 0 0999 V2000
16229
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16230
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16231
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16232
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16233
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16234
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16235
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16236
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16237
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16238
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16239
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16240
0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16241
1 2 1 0
16242
2 3 1 0
16243
3 4 1 0
16244
4 5 1 0
16245
4 6 1 0
16246
6 7 1 0
16247
6 8 1 0
16248
8 9 1 0
16249
8 10 1 0
16250
10 11 1 0
16251
10 12 1 0
16252
12 3 1 0
16253
M END
16254
> <ID> (400)
16255
503
16256
16257
> <NAME> (400)
16258
glucose
16259
16260
> <SOL> (400)
16261
0.74
16262
16263
> <SOL_classification> (400)
16264
(C) high
16265
16266
> <smiles> (400)
16267
OCC1C(O)C(O)C(O)C(O)O1
16268
16269
$$$$
16270
fructose
16271
RDKit 2D
16272
16273
12 12 0 0 0 0 0 0 0 0999 V2000
16274
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16275
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16276
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16277
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16278
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16279
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16280
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16281
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16282
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16283
-1.0536 -2.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16284
1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16285
2.3394 -1.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16286
1 2 1 0
16287
2 3 1 0
16288
3 4 1 0
16289
3 5 1 0
16290
5 6 1 0
16291
5 7 1 0
16292
7 8 1 0
16293
7 9 1 0
16294
9 1 1 0
16295
9 10 1 0
16296
9 11 1 0
16297
11 12 1 0
16298
M END
16299
> <ID> (401)
16300
504
16301
16302
> <NAME> (401)
16303
fructose
16304
16305
> <SOL> (401)
16306
0.64
16307
16308
> <SOL_classification> (401)
16309
(C) high
16310
16311
> <smiles> (401)
16312
O1CC(O)C(O)C(O)C1(O)CO
16313
16314
$$$$
16315
cortisone
16316
RDKit 2D
16317
16318
26 29 0 0 0 0 0 0 0 0999 V2000
16319
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16320
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16321
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16322
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16323
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16324
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16325
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16326
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16327
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16328
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16329
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16330
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16331
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16332
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16333
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16334
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16335
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16336
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16337
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16338
6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16339
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16340
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16341
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16342
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16343
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16344
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16345
1 2 1 0
16346
2 3 1 0
16347
3 4 1 0
16348
4 5 1 0
16349
5 6 2 0
16350
5 7 1 0
16351
7 8 2 3
16352
8 2 1 0
16353
8 9 1 0
16354
9 10 1 0
16355
10 11 1 0
16356
11 12 1 0
16357
12 13 1 0
16358
13 14 1 0
16359
14 15 1 0
16360
15 16 1 0
16361
15 17 1 0
16362
17 18 2 0
16363
17 19 1 0
16364
19 20 1 0
16365
15 21 1 0
16366
21 12 1 0
16367
21 22 1 0
16368
21 23 1 0
16369
23 24 1 0
16370
24 25 2 0
16371
24 26 1 0
16372
26 2 1 0
16373
26 11 1 0
16374
M END
16375
> <ID> (402)
16376
505
16377
16378
> <NAME> (402)
16379
cortisone
16380
16381
> <SOL> (402)
16382
-3.11
16383
16384
> <SOL_classification> (402)
16385
(A) low
16386
16387
> <smiles> (402)
16388
CC13CCC(=O)C=C1CCC4C2CCC(O)(C(=O)CO)C2(C)CC(=O)C34
16389
16390
$$$$
16391
dexamethasone
16392
RDKit 2D
16393
16394
28 31 0 0 0 0 0 0 0 0999 V2000
16395
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16396
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16397
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16398
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16399
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16400
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16401
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16402
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16403
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16404
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16405
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16406
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16407
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16408
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16409
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16410
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16411
5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16412
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16413
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16414
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16415
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16416
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16417
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16418
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16419
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16420
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16421
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16422
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16423
1 2 2 0
16424
1 3 1 0
16425
3 4 2 3
16426
4 5 1 0
16427
5 6 1 0
16428
6 7 1 0
16429
7 8 1 0
16430
8 9 1 0
16431
9 10 1 0
16432
10 11 1 0
16433
10 12 1 0
16434
12 13 1 0
16435
12 14 1 0
16436
14 15 2 0
16437
14 16 1 0
16438
16 17 1 0
16439
12 18 1 0
16440
18 8 1 0
16441
18 19 1 0
16442
18 20 1 0
16443
20 21 1 0
16444
21 22 1 0
16445
21 23 1 0
16446
23 7 1 0
16447
23 24 1 0
16448
23 25 1 0
16449
25 4 1 0
16450
25 26 1 0
16451
25 27 1 0
16452
27 28 2 3
16453
28 1 1 0
16454
M END
16455
> <ID> (403)
16456
507
16457
16458
> <NAME> (403)
16459
dexamethasone
16460
16461
> <SOL> (403)
16462
-3.64
16463
16464
> <SOL_classification> (403)
16465
(A) low
16466
16467
> <smiles> (403)
16468
C1(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C)C=C1
16469
16470
$$$$
16471
hydrocortisone_acetate
16472
RDKit 2D
16473
16474
29 32 0 0 0 0 0 0 0 0999 V2000
16475
8.5099 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16476
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16477
9.5395 3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16478
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16479
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16480
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16481
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16482
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16483
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16484
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16485
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16486
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16487
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16488
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16489
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16490
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16491
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16492
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16493
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16494
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16495
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16496
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16497
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16498
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16499
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16500
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16501
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16502
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16503
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16504
1 2 1 0
16505
2 3 2 0
16506
2 4 1 0
16507
4 5 1 0
16508
5 6 1 0
16509
6 7 2 0
16510
6 8 1 0
16511
8 9 1 0
16512
8 10 1 0
16513
10 11 1 0
16514
11 12 1 0
16515
12 13 1 0
16516
13 14 1 0
16517
14 15 1 0
16518
15 16 1 0
16519
16 17 2 3
16520
17 18 1 0
16521
18 19 2 0
16522
18 20 1 0
16523
20 21 1 0
16524
21 22 1 0
16525
22 16 1 0
16526
22 23 1 0
16527
22 24 1 0
16528
24 13 1 0
16529
24 25 1 0
16530
25 26 2 0
16531
25 27 1 0
16532
27 28 1 0
16533
28 8 1 0
16534
28 12 1 0
16535
28 29 1 0
16536
M END
16537
> <ID> (404)
16538
508
16539
16540
> <NAME> (404)
16541
hydrocortisone_acetate
16542
16543
> <SOL> (404)
16544
-4.3
16545
16546
> <SOL_classification> (404)
16547
(A) low
16548
16549
> <smiles> (404)
16550
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
16551
16552
$$$$
16553
prednisolone
16554
RDKit 2D
16555
16556
26 29 0 0 0 0 0 0 0 0999 V2000
16557
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16558
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16559
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16560
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16561
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16562
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16563
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16564
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16565
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16566
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16567
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16568
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16569
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16570
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16571
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16572
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16573
3.3384 1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16574
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16575
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16576
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16577
6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16578
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16579
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16580
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16581
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16582
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16583
1 2 1 0
16584
2 3 2 3
16585
3 4 1 0
16586
4 5 2 0
16587
4 6 1 0
16588
6 7 2 3
16589
7 8 1 0
16590
8 2 1 0
16591
8 9 1 0
16592
8 10 1 0
16593
10 11 1 0
16594
11 12 1 0
16595
11 13 1 0
16596
13 14 1 0
16597
14 15 1 0
16598
14 16 1 0
16599
16 17 1 0
16600
16 18 1 0
16601
18 19 2 0
16602
18 20 1 0
16603
20 21 1 0
16604
16 22 1 0
16605
22 23 1 0
16606
23 24 1 0
16607
24 14 1 0
16608
24 25 1 0
16609
25 10 1 0
16610
25 26 1 0
16611
26 1 1 0
16612
M END
16613
> <ID> (405)
16614
509
16615
16616
> <NAME> (405)
16617
prednisolone
16618
16619
> <SOL> (405)
16620
-3.21
16621
16622
> <SOL_classification> (405)
16623
(A) low
16624
16625
> <smiles> (405)
16626
C1C2=CC(=O)C=CC2(C)C3C(O)CC4(C)C(O)(C(=O)CO)CCC4C3C1
16627
16628
$$$$
16629
spironolactone
16630
RDKit 2D
16631
16632
29 33 0 0 0 0 0 0 0 0999 V2000
16633
4.4575 4.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16634
3.4017 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16635
3.3630 2.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16636
2.4740 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16637
1.1983 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16638
1.1983 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16639
0.0000 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16640
-1.3723 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16641
-2.6286 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16642
-2.6286 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16643
-3.9042 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16644
-5.1992 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16645
-6.2326 -3.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16646
-5.1992 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16647
-1.3723 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16648
-3.9042 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16649
-2.6325 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16650
-1.3723 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16651
0.0000 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16652
1.2914 -3.1988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16653
1.2773 -4.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16654
2.3105 -5.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16655
0.2323 -5.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16656
3.7496 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16657
0.0000 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16658
1.2148 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16659
3.7496 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16660
1.2756 4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16661
2.7059 4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16662
1 2 2 0
16663
2 3 1 0
16664
3 4 1 0
16665
4 5 1 0
16666
5 6 1 0
16667
6 7 1 0
16668
7 8 1 0
16669
8 9 1 0
16670
9 10 1 0
16671
10 11 2 3
16672
11 12 1 0
16673
12 13 2 0
16674
12 14 1 0
16675
10 15 1 0
16676
9 16 1 0
16677
16 14 1 0
16678
9 17 1 0
16679
8 18 1 0
16680
7 19 1 0
16681
19 15 1 0
16682
19 20 1 0
16683
20 21 1 0
16684
21 22 2 0
16685
21 23 1 0
16686
6 24 1 0
16687
5 25 1 0
16688
25 18 1 0
16689
5 26 1 0
16690
4 27 1 0
16691
27 24 1 0
16692
4 28 1 0
16693
2 29 1 0
16694
29 28 1 0
16695
M END
16696
> <ID> (406)
16697
510
16698
16699
> <NAME> (406)
16700
spironolactone
16701
16702
> <SOL> (406)
16703
-4.28
16704
16705
> <SOL_classification> (406)
16706
(A) low
16707
16708
> <smiles> (406)
16709
O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2SC(=O)C)C4)(C3)C)(C4)C5)C5
16710
16711
$$$$
16712
estrone
16713
RDKit 2D
16714
16715
20 23 0 0 0 0 0 0 0 0999 V2000
16716
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16717
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16718
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16719
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16720
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16721
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16722
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16723
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16724
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16725
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16726
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16727
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16728
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16729
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16730
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16731
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16732
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16733
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16734
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16735
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16736
1 2 2 0
16737
2 3 1 0
16738
3 4 1 0
16739
4 5 1 0
16740
5 6 1 0
16741
6 7 1 0
16742
7 8 2 0
16743
8 9 1 0
16744
9 10 2 0
16745
10 11 1 0
16746
10 12 1 0
16747
8 13 1 0
16748
7 14 1 0
16749
14 12 2 0
16750
6 15 1 0
16751
5 16 1 0
16752
16 13 1 0
16753
4 17 1 0
16754
3 18 1 0
16755
18 15 1 0
16756
3 19 1 0
16757
2 20 1 0
16758
20 17 1 0
16759
M END
16760
> <ID> (407)
16761
512
16762
16763
> <NAME> (407)
16764
estrone
16765
16766
> <SOL> (407)
16767
-3.96
16768
16769
> <SOL_classification> (407)
16770
(A) low
16771
16772
> <smiles> (407)
16773
O=C(C(C(C(C(c(c(cc(O)c1)C2)c1)C3)C2)C4)(C3)C)C4
16774
16775
$$$$
16776
deoxycorticosterone_acetate
16777
RDKit 2D
16778
16779
27 30 0 0 0 0 0 0 0 0999 V2000
16780
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16781
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16782
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16783
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16784
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16785
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16786
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16787
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16788
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16789
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16790
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16791
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16792
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16793
2.2604 4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16794
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16795
4.5964 6.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16796
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16797
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16798
6.9348 6.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16799
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16800
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16801
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16802
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16803
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16804
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16805
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16806
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16807
1 2 1 0
16808
2 3 2 0
16809
2 4 1 0
16810
4 5 2 3
16811
5 6 1 0
16812
6 7 1 0
16813
7 8 1 0
16814
8 9 1 0
16815
9 10 1 0
16816
10 11 1 0
16817
11 12 1 0
16818
12 13 1 0
16819
13 14 2 0
16820
13 15 1 0
16821
15 16 1 0
16822
16 17 1 0
16823
17 18 2 0
16824
17 19 1 0
16825
12 20 1 0
16826
20 9 1 0
16827
20 21 1 0
16828
20 22 1 0
16829
22 23 1 0
16830
23 24 1 0
16831
24 8 1 0
16832
24 25 1 0
16833
25 5 1 0
16834
25 26 1 0
16835
25 27 1 0
16836
27 1 1 0
16837
M END
16838
> <ID> (408)
16839
513
16840
16841
> <NAME> (408)
16842
deoxycorticosterone_acetate
16843
16844
> <SOL> (408)
16845
-4.63
16846
16847
> <SOL_classification> (408)
16848
(A) low
16849
16850
> <smiles> (408)
16851
C1C(=O)C=C2CCC3C4CCC(C(=O)COC(=O)C)C4(C)CCC3C2(C)C1
16852
16853
$$$$
16854
17-methyltestosterone
16855
RDKit 2D
16856
16857
22 25 0 0 0 0 0 0 0 0999 V2000
16858
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16859
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16860
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16861
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16862
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16863
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16864
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16865
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16866
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16867
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16868
2.2474 3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16869
4.3528 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16870
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16871
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16872
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16873
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16874
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16875
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16876
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16877
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16878
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16879
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16880
1 2 2 0
16881
2 3 1 0
16882
3 4 2 3
16883
4 5 1 0
16884
5 6 1 0
16885
6 7 1 0
16886
7 8 1 0
16887
8 9 1 0
16888
9 10 1 0
16889
10 11 1 0
16890
10 12 1 0
16891
10 13 1 0
16892
9 14 1 0
16893
9 15 1 0
16894
8 16 1 0
16895
16 13 1 0
16896
7 17 1 0
16897
6 18 1 0
16898
18 14 1 0
16899
5 19 1 0
16900
5 20 1 0
16901
4 21 1 0
16902
21 17 1 0
16903
2 22 1 0
16904
22 19 1 0
16905
M END
16906
> <ID> (409)
16907
514
16908
16909
> <NAME> (409)
16910
17-methyltestosterone
16911
16912
> <SOL> (409)
16913
-3.99
16914
16915
> <SOL_classification> (409)
16916
(A) low
16917
16918
> <smiles> (409)
16919
O=C(C=C(C(C(C(C(C(C(O)(C)C1)(C2)C)C1)C3)C2)(C4)C)C3)C4
16920
16921
$$$$
16922
androstenedione
16923
RDKit 2D
16924
16925
21 24 0 0 0 0 0 0 0 0999 V2000
16926
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16927
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16928
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16929
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16930
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16931
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16932
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16933
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16934
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16935
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16936
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16937
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16938
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16939
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16940
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16941
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16942
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16943
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16944
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16945
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16946
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16947
1 2 1 0
16948
2 3 2 0
16949
2 4 1 0
16950
4 5 2 3
16951
5 6 1 0
16952
6 7 1 0
16953
7 8 1 0
16954
8 9 1 0
16955
9 10 1 0
16956
10 11 1 0
16957
11 12 1 0
16958
12 13 2 0
16959
12 14 1 0
16960
14 9 1 0
16961
14 15 1 0
16962
14 16 1 0
16963
16 17 1 0
16964
17 18 1 0
16965
18 8 1 0
16966
18 19 1 0
16967
19 5 1 0
16968
19 20 1 0
16969
19 21 1 0
16970
21 1 1 0
16971
M END
16972
> <ID> (410)
16973
515
16974
16975
> <NAME> (410)
16976
androstenedione
16977
16978
> <SOL> (410)
16979
-3.69
16980
16981
> <SOL_classification> (410)
16982
(A) low
16983
16984
> <smiles> (410)
16985
C1C(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
16986
16987
$$$$
16988
triamcinolone_diacetate
16989
RDKit 2D
16990
16991
34 37 0 0 0 0 0 0 0 0999 V2000
16992
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16993
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16994
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16995
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16996
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16997
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16998
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16999
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17000
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17001
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17002
6.0405 2.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17003
7.0075 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17004
7.9921 1.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17005
6.5989 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17006
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17007
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17008
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17009
5.6120 2.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17010
4.6639 4.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17011
5.9943 5.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17012
6.0590 6.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17013
7.1227 7.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17014
5.0463 7.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17015
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17016
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17017
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17018
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17019
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17020
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17021
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17022
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17023
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17024
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17025
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17026
1 2 2 0
17027
2 3 1 0
17028
3 4 2 3
17029
4 5 1 0
17030
5 6 1 0
17031
6 7 1 0
17032
7 8 1 0
17033
8 9 1 0
17034
9 10 1 0
17035
10 11 1 0
17036
11 12 1 0
17037
12 13 2 0
17038
12 14 1 0
17039
10 15 1 0
17040
15 16 1 0
17041
15 17 1 0
17042
17 18 2 0
17043
17 19 1 0
17044
19 20 1 0
17045
20 21 1 0
17046
21 22 2 0
17047
21 23 1 0
17048
15 24 1 0
17049
24 8 1 0
17050
24 25 1 0
17051
24 26 1 0
17052
26 27 1 0
17053
27 28 1 0
17054
27 29 1 0
17055
29 7 1 0
17056
29 30 1 0
17057
29 31 1 0
17058
31 4 1 0
17059
31 32 1 0
17060
31 33 1 0
17061
33 34 2 3
17062
34 2 1 0
17063
M END
17064
> <ID> (411)
17065
517
17066
17067
> <NAME> (411)
17068
triamcinolone_diacetate
17069
17070
> <SOL> (411)
17071
-4.13
17072
17073
> <SOL_classification> (411)
17074
(A) low
17075
17076
> <smiles> (411)
17077
O=C1C=C2CCC3C4CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1
17078
17079
$$$$
17080
17-a-hydroxyprogesterone
17081
RDKit 2D
17082
17083
24 27 0 0 0 0 0 0 0 0999 V2000
17084
4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17085
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17086
5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17087
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17088
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17089
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17090
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17091
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17092
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17093
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17094
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17095
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17096
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17097
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17098
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17099
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17100
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17101
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17102
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17103
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17104
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17105
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17106
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17107
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17108
1 2 1 0
17109
2 3 2 0
17110
2 4 1 0
17111
4 5 1 0
17112
4 6 1 0
17113
6 7 1 0
17114
7 8 1 0
17115
8 9 1 0
17116
9 10 1 0
17117
10 11 1 0
17118
11 12 1 0
17119
12 13 2 3
17120
13 14 1 0
17121
14 15 2 0
17122
14 16 1 0
17123
16 17 1 0
17124
17 18 1 0
17125
18 12 1 0
17126
18 19 1 0
17127
18 20 1 0
17128
20 9 1 0
17129
20 21 1 0
17130
21 22 1 0
17131
22 23 1 0
17132
23 4 1 0
17133
23 8 1 0
17134
23 24 1 0
17135
M END
17136
> <ID> (412)
17137
518
17138
17139
> <NAME> (412)
17140
17-a-hydroxyprogesterone
17141
17142
> <SOL> (412)
17143
-4.71
17144
17145
> <SOL_classification> (412)
17146
(A) low
17147
17148
> <smiles> (412)
17149
CC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
17150
17151
$$$$
17152
triamcinolone_acetonide
17153
RDKit 2D
17154
17155
31 35 0 0 0 0 0 0 0 0999 V2000
17156
-5.1360 -3.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17157
-4.0951 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17158
-2.8204 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17159
-1.6272 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17160
-0.3390 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17161
0.9627 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17162
0.9627 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17163
2.1831 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17164
4.7731 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17165
4.7731 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17166
5.8850 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17167
5.9256 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17168
5.7146 3.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17169
7.0479 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17170
4.5154 2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17171
3.4442 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17172
4.9001 2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17173
5.2066 3.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17174
5.9654 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17175
7.1235 1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17176
2.1831 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17177
2.1918 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17178
0.9627 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17179
-0.3390 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17180
-1.3772 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17181
-0.3390 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17182
-1.3663 0.2948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17183
-1.6272 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17184
-2.6759 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17185
-2.8204 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17186
-4.0951 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17187
1 2 2 0
17188
2 3 1 0
17189
3 4 2 3
17190
4 5 1 0
17191
5 6 1 0
17192
6 7 1 0
17193
7 8 1 0
17194
8 9 1 0
17195
9 10 1 0
17196
10 11 1 0
17197
11 12 1 0
17198
12 13 1 0
17199
12 14 1 0
17200
12 15 1 0
17201
15 16 1 0
17202
16 10 1 0
17203
16 17 1 0
17204
17 18 2 0
17205
17 19 1 0
17206
19 20 1 0
17207
16 21 1 0
17208
21 8 1 0
17209
21 22 1 0
17210
21 23 1 0
17211
23 24 1 0
17212
24 25 1 0
17213
24 26 1 0
17214
26 7 1 0
17215
26 27 1 0
17216
26 28 1 0
17217
28 4 1 0
17218
28 29 1 0
17219
28 30 1 0
17220
30 31 2 3
17221
31 2 1 0
17222
M END
17223
> <ID> (413)
17224
519
17225
17226
> <NAME> (413)
17227
triamcinolone_acetonide
17228
17229
> <SOL> (413)
17230
-4.32
17231
17232
> <SOL_classification> (413)
17233
(A) low
17234
17235
> <smiles> (413)
17236
O=C1C=C2CCC3C4CC5OC(C)(C)OC5(C(=O)CO)C4(C)CC(O)C3(F)C2(C)C=C1
17237
17238
$$$$
17239
triamcinolone
17240
RDKit 2D
17241
17242
28 31 0 0 0 0 0 0 0 0999 V2000
17243
2.0418 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17244
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17245
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17246
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17247
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17248
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17249
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17250
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17251
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17252
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17253
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17254
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17255
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17256
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17257
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17258
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17259
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17260
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17261
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17262
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17263
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17264
5.4289 2.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17265
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17266
3.3325 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17267
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17268
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17269
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17270
5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17271
1 2 1 0
17272
2 3 1 0
17273
3 4 1 0
17274
4 5 1 0
17275
4 6 1 0
17276
6 7 1 0
17277
6 8 1 0
17278
8 9 1 0
17279
9 10 1 0
17280
10 11 1 0
17281
11 12 2 3
17282
12 13 1 0
17283
13 14 2 0
17284
13 15 1 0
17285
15 16 2 3
17286
16 17 1 0
17287
17 6 1 0
17288
17 11 1 0
17289
17 18 1 0
17290
8 19 1 0
17291
19 2 1 0
17292
19 20 1 0
17293
20 21 1 0
17294
21 22 1 0
17295
21 23 1 0
17296
23 2 1 0
17297
23 24 1 0
17298
23 25 1 0
17299
25 26 2 0
17300
25 27 1 0
17301
27 28 1 0
17302
M END
17303
> <ID> (414)
17304
520
17305
17306
> <NAME> (414)
17307
triamcinolone
17308
17309
> <SOL> (414)
17310
-3.69
17311
17312
> <SOL_classification> (414)
17313
(A) low
17314
17315
> <smiles> (414)
17316
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
17317
17318
$$$$
17319
betamethasone
17320
RDKit 2D
17321
17322
28 31 0 0 0 0 0 0 0 0999 V2000
17323
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17324
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17325
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17326
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17327
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17328
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17329
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17330
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17331
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17332
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17333
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17334
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17335
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17336
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17337
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17338
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17339
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17340
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17341
5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17342
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17343
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17344
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17345
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17346
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17347
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17348
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17349
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17350
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17351
1 2 2 3
17352
2 3 1 0
17353
3 4 2 0
17354
3 5 1 0
17355
5 6 2 3
17356
6 7 1 0
17357
7 8 1 0
17358
8 9 1 0
17359
9 10 1 0
17360
10 11 1 0
17361
11 12 1 0
17362
12 13 1 0
17363
12 14 1 0
17364
14 15 1 0
17365
14 16 1 0
17366
16 17 2 0
17367
16 18 1 0
17368
18 19 1 0
17369
14 20 1 0
17370
20 10 1 0
17371
20 21 1 0
17372
20 22 1 0
17373
22 23 1 0
17374
23 24 1 0
17375
23 25 1 0
17376
25 9 1 0
17377
25 26 1 0
17378
25 27 1 0
17379
27 1 1 0
17380
27 6 1 0
17381
27 28 1 0
17382
M END
17383
> <ID> (415)
17384
522
17385
17386
> <NAME> (415)
17387
betamethasone
17388
17389
> <SOL> (415)
17390
-3.77
17391
17392
> <SOL_classification> (415)
17393
(A) low
17394
17395
> <smiles> (415)
17396
C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C
17397
17398
$$$$
17399
fluoromethasone
17400
RDKit 2D
17401
17402
27 30 0 0 0 0 0 0 0 0999 V2000
17403
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17404
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17405
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17406
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17407
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17408
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17409
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17410
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17411
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17412
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17413
5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17414
4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17415
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17416
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17417
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17418
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17419
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17420
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17421
-1.4801 0.9235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17422
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17423
-2.7111 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17424
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17425
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17426
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17427
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17428
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17429
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17430
1 2 1 0
17431
2 3 1 0
17432
3 4 1 0
17433
4 5 1 0
17434
5 6 1 0
17435
6 7 1 0
17436
7 8 1 0
17437
8 9 1 0
17438
8 10 1 0
17439
10 11 2 0
17440
10 12 1 0
17441
8 13 1 0
17442
13 5 1 0
17443
13 14 1 0
17444
13 15 1 0
17445
15 16 1 0
17446
16 17 1 0
17447
16 18 1 0
17448
18 4 1 0
17449
18 19 1 0
17450
18 20 1 0
17451
20 21 1 0
17452
20 22 1 0
17453
22 23 2 3
17454
23 24 1 0
17455
24 25 2 0
17456
24 26 1 0
17457
26 27 2 3
17458
27 2 1 0
17459
27 20 1 0
17460
M END
17461
> <ID> (416)
17462
523
17463
17464
> <NAME> (416)
17465
fluoromethasone
17466
17467
> <SOL> (416)
17468
-4.1
17469
17470
> <SOL_classification> (416)
17471
(A) low
17472
17473
> <smiles> (416)
17474
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
17475
17476
$$$$
17477
dexamethasone-17-acetate
17478
RDKit 2D
17479
17480
31 34 0 0 0 0 0 0 0 0999 V2000
17481
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17482
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17483
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17484
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17485
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17486
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17487
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17488
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17489
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17490
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17491
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17492
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17493
2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17494
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17495
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17496
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17497
5.9131 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17498
7.2172 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17499
7.2249 -0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17500
8.2527 0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17501
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17502
1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17503
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17504
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17505
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17506
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17507
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17508
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17509
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17510
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17511
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17512
1 2 2 0
17513
1 3 1 0
17514
3 4 2 3
17515
4 5 1 0
17516
5 6 1 0
17517
6 7 1 0
17518
7 8 1 0
17519
8 9 1 0
17520
9 10 1 0
17521
10 11 1 0
17522
10 12 1 0
17523
12 13 1 0
17524
12 14 1 0
17525
14 15 2 0
17526
14 16 1 0
17527
16 17 1 0
17528
17 18 1 0
17529
18 19 2 0
17530
18 20 1 0
17531
12 21 1 0
17532
21 8 1 0
17533
21 22 1 0
17534
21 23 1 0
17535
23 24 1 0
17536
24 25 1 0
17537
24 26 1 0
17538
26 7 1 0
17539
26 27 1 0
17540
26 28 1 0
17541
28 4 1 0
17542
28 29 1 0
17543
28 30 1 0
17544
30 31 2 3
17545
31 1 1 0
17546
M END
17547
> <ID> (417)
17548
524
17549
17550
> <NAME> (417)
17551
dexamethasone-17-acetate
17552
17553
> <SOL> (417)
17554
-4.9
17555
17556
> <SOL_classification> (417)
17557
(A) low
17558
17559
> <smiles> (417)
17560
C1(=O)C=C2CCC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1
17561
17562
$$$$
17563
betamethasone-17-valerate
17564
RDKit 2D
17565
17566
34 37 0 0 0 0 0 0 0 0999 V2000
17567
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17568
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17569
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17570
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17571
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17572
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17573
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17574
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17575
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17576
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17577
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17578
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17579
5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17580
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17581
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17582
2.2376 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17583
3.2432 5.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17584
0.8998 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17585
0.8190 7.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17586
-0.5188 8.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17587
-0.5834 9.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17588
4.2762 3.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17589
5.2619 3.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17590
3.7564 5.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17591
4.5228 5.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17592
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17593
2.0418 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17594
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17595
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17596
-1.3258 2.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17597
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17598
-1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17599
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17600
-2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17601
1 2 2 3
17602
2 3 1 0
17603
3 4 2 0
17604
3 5 1 0
17605
5 6 2 3
17606
6 7 1 0
17607
7 8 1 0
17608
8 9 1 0
17609
9 10 1 0
17610
10 11 1 0
17611
11 12 1 0
17612
12 13 1 0
17613
12 14 1 0
17614
14 15 1 0
17615
15 16 1 0
17616
16 17 2 0
17617
16 18 1 0
17618
18 19 1 0
17619
19 20 1 0
17620
20 21 1 0
17621
14 22 1 0
17622
22 23 2 0
17623
22 24 1 0
17624
24 25 1 0
17625
14 26 1 0
17626
26 10 1 0
17627
26 27 1 0
17628
26 28 1 0
17629
28 29 1 0
17630
29 30 1 0
17631
29 31 1 0
17632
31 9 1 0
17633
31 32 1 0
17634
31 33 1 0
17635
33 1 1 0
17636
33 6 1 0
17637
33 34 1 0
17638
M END
17639
> <ID> (418)
17640
525
17641
17642
> <NAME> (418)
17643
betamethasone-17-valerate
17644
17645
> <SOL> (418)
17646
-4.71
17647
17648
> <SOL_classification> (418)
17649
(A) low
17650
17651
> <smiles> (418)
17652
C1=CC(=O)C=C2CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C3(F)C12C
17653
17654
$$$$
17655
o-methoxyphenol
17656
RDKit 2D
17657
17658
9 9 0 0 0 0 0 0 0 0999 V2000
17659
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17660
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17661
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17662
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17663
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17664
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17665
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17666
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17667
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17668
1 2 1 0
17669
2 3 2 0
17670
3 4 1 0
17671
3 5 1 0
17672
5 6 2 0
17673
6 7 1 0
17674
2 8 1 0
17675
8 7 2 0
17676
1 9 1 0
17677
M END
17678
> <ID> (419)
17679
527
17680
17681
> <NAME> (419)
17682
o-methoxyphenol
17683
17684
> <SOL> (419)
17685
-1.96
17686
17687
> <SOL_classification> (419)
17688
(B) medium
17689
17690
> <smiles> (419)
17691
O(c(c(O)ccc1)c1)C
17692
17693
$$$$
17694
p-hydroxybenzoic_acid
17695
RDKit 2D
17696
17697
10 10 0 0 0 0 0 0 0 0999 V2000
17698
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17699
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17700
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17701
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17702
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17703
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17704
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17705
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17706
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17707
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17708
1 2 2 0
17709
2 3 1 0
17710
2 4 1 0
17711
4 5 2 0
17712
5 6 1 0
17713
6 7 2 0
17714
7 8 1 0
17715
7 9 1 0
17716
4 10 1 0
17717
10 9 2 0
17718
M END
17719
> <ID> (420)
17720
528
17721
17722
> <NAME> (420)
17723
p-hydroxybenzoic_acid
17724
17725
> <SOL> (420)
17726
-1.41
17727
17728
> <SOL_classification> (420)
17729
(B) medium
17730
17731
> <smiles> (420)
17732
O=C(O)c(ccc(O)c1)c1
17733
17734
$$$$
17735
p-hydroxybenzaldehyde
17736
RDKit 2D
17737
17738
9 9 0 0 0 0 0 0 0 0999 V2000
17739
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17740
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17741
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17742
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17743
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17744
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17745
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17746
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17747
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17748
1 2 2 0
17749
2 3 1 0
17750
3 4 2 0
17751
4 5 1 0
17752
5 6 2 0
17753
6 7 1 0
17754
6 8 1 0
17755
3 9 1 0
17756
9 8 2 0
17757
M END
17758
> <ID> (421)
17759
529
17760
17761
> <NAME> (421)
17762
p-hydroxybenzaldehyde
17763
17764
> <SOL> (421)
17765
-0.96
17766
17767
> <SOL_classification> (421)
17768
(C) high
17769
17770
> <smiles> (421)
17771
O=Cc(ccc(O)c1)c1
17772
17773
$$$$
17774
p-methoxybenzaldehyde
17775
RDKit 2D
17776
17777
10 10 0 0 0 0 0 0 0 0999 V2000
17778
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17779
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17780
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17781
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17782
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17783
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17784
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17785
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17786
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17787
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17788
1 2 2 0
17789
2 3 1 0
17790
3 4 2 0
17791
4 5 1 0
17792
5 6 2 0
17793
6 7 1 0
17794
7 8 1 0
17795
6 9 1 0
17796
3 10 1 0
17797
10 9 2 0
17798
M END
17799
> <ID> (422)
17800
530
17801
17802
> <NAME> (422)
17803
p-methoxybenzaldehyde
17804
17805
> <SOL> (422)
17806
-1.49
17807
17808
> <SOL_classification> (422)
17809
(B) medium
17810
17811
> <smiles> (422)
17812
O=Cc(ccc(OC)c1)c1
17813
17814
$$$$
17815
salicin
17816
RDKit 2D
17817
17818
20 21 0 0 0 0 0 0 0 0999 V2000
17819
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17820
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17821
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17822
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17823
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17824
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17825
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17826
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17827
2.6003 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17828
3.6387 0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17829
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17830
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17831
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17832
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17833
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17834
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17835
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17836
0.0136 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17837
0.0195 -7.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17838
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17839
1 2 1 0
17840
2 3 1 0
17841
3 4 1 0
17842
3 5 1 0
17843
5 6 1 0
17844
5 7 1 0
17845
7 8 1 0
17846
2 9 1 0
17847
9 10 1 0
17848
1 11 1 0
17849
11 7 1 0
17850
11 12 1 0
17851
12 13 1 0
17852
13 14 2 0
17853
14 15 1 0
17854
15 16 2 0
17855
16 17 1 0
17856
14 18 1 0
17857
18 19 1 0
17858
13 20 1 0
17859
20 17 2 0
17860
M END
17861
> <ID> (423)
17862
532
17863
17864
> <NAME> (423)
17865
salicin
17866
17867
> <SOL> (423)
17868
-0.85
17869
17870
> <SOL_classification> (423)
17871
(C) high
17872
17873
> <smiles> (423)
17874
O(C(C(O)C(O)C1O)CO)C1Oc(c(ccc2)CO)c2
17875
17876
$$$$
17877
phenyl_salicylate
17878
RDKit 2D
17879
17880
16 17 0 0 0 0 0 0 0 0999 V2000
17881
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17882
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17883
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17884
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17885
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17886
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17887
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17888
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17889
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17890
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17891
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17892
2.8542 -5.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17893
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17894
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17895
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17896
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17897
1 2 2 0
17898
2 3 1 0
17899
3 4 1 0
17900
4 5 2 0
17901
5 6 1 0
17902
6 7 2 0
17903
7 8 1 0
17904
4 9 1 0
17905
9 8 2 0
17906
2 10 1 0
17907
10 11 2 0
17908
11 12 1 0
17909
11 13 1 0
17910
13 14 2 0
17911
14 15 1 0
17912
10 16 1 0
17913
16 15 2 0
17914
M END
17915
> <ID> (424)
17916
533
17917
17918
> <NAME> (424)
17919
phenyl_salicylate
17920
17921
> <SOL> (424)
17922
-3.15
17923
17924
> <SOL_classification> (424)
17925
(A) low
17926
17927
> <smiles> (424)
17928
O=C(Oc(cccc1)c1)c(c(O)ccc2)c2
17929
17930
$$$$
17931
1,3-dichloro-2-propanol
17932
RDKit 2D
17933
17934
6 5 0 0 0 0 0 0 0 0999 V2000
17935
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17936
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17937
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17938
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17939
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17940
4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17941
1 2 1 0
17942
2 3 1 0
17943
3 4 1 0
17944
3 5 1 0
17945
5 6 1 0
17946
M END
17947
> <ID> (425)
17948
534
17949
17950
> <NAME> (425)
17951
1,3-dichloro-2-propanol
17952
17953
> <SOL> (425)
17954
-0.11
17955
17956
> <SOL_classification> (425)
17957
(C) high
17958
17959
> <smiles> (425)
17960
ClCC(O)CCl
17961
17962
$$$$
17963
1,1,1-trifluoro-2-propanol
17964
RDKit 2D
17965
17966
7 6 0 0 0 0 0 0 0 0999 V2000
17967
0.2606 0.1503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17968
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17969
1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17970
0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17971
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17972
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17973
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17974
1 2 1 0
17975
2 3 1 0
17976
2 4 1 0
17977
2 5 1 0
17978
5 6 1 0
17979
5 7 1 0
17980
M END
17981
> <ID> (426)
17982
535
17983
17984
> <NAME> (426)
17985
1,1,1-trifluoro-2-propanol
17986
17987
> <SOL> (426)
17988
0.3
17989
17990
> <SOL_classification> (426)
17991
(C) high
17992
17993
> <smiles> (426)
17994
FC(F)(F)C(O)C
17995
17996
$$$$
17997
4-chlorophenol
17998
RDKit 2D
17999
18000
8 8 0 0 0 0 0 0 0 0999 V2000
18001
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18002
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18003
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18004
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18005
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18006
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18007
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18008
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18009
1 2 1 0
18010
2 3 2 0
18011
3 4 1 0
18012
4 5 2 0
18013
5 6 1 0
18014
5 7 1 0
18015
2 8 1 0
18016
8 6 2 0
18017
M END
18018
> <ID> (427)
18019
537
18020
18021
> <NAME> (427)
18022
4-chlorophenol
18023
18024
> <SOL> (427)
18025
-0.7
18026
18027
> <SOL_classification> (427)
18028
(C) high
18029
18030
> <smiles> (427)
18031
Oc(ccc(c1)Cl)c1
18032
18033
$$$$
18034
3-chlorophenol
18035
RDKit 2D
18036
18037
8 8 0 0 0 0 0 0 0 0999 V2000
18038
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18039
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18040
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18041
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18042
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18043
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18044
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18045
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18046
1 2 2 0
18047
2 3 1 0
18048
3 4 2 0
18049
4 5 1 0
18050
4 6 1 0
18051
6 7 2 0
18052
7 1 1 0
18053
7 8 1 0
18054
M END
18055
> <ID> (428)
18056
538
18057
18058
> <NAME> (428)
18059
3-chlorophenol
18060
18061
> <SOL> (428)
18062
-0.7
18063
18064
> <SOL_classification> (428)
18065
(C) high
18066
18067
> <smiles> (428)
18068
c1ccc(Cl)cc1O
18069
18070
$$$$
18071
4-bromophenol
18072
RDKit 2D
18073
18074
8 8 0 0 0 0 0 0 0 0999 V2000
18075
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18076
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18077
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18078
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18079
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18080
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18081
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
18082
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18083
1 2 1 0
18084
2 3 2 0
18085
3 4 1 0
18086
4 5 2 0
18087
5 6 1 0
18088
5 7 1 0
18089
2 8 1 0
18090
8 6 2 0
18091
M END
18092
> <ID> (429)
18093
539
18094
18095
> <NAME> (429)
18096
4-bromophenol
18097
18098
> <SOL> (429)
18099
-1.09
18100
18101
> <SOL_classification> (429)
18102
(B) medium
18103
18104
> <smiles> (429)
18105
Oc(ccc(c1)Br)c1
18106
18107
$$$$
18108
2,4-dichlorophenol
18109
RDKit 2D
18110
18111
9 9 0 0 0 0 0 0 0 0999 V2000
18112
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18113
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18114
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18115
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18116
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18117
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18118
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18119
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18120
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18121
1 2 2 0
18122
2 3 1 0
18123
3 4 1 0
18124
3 5 2 0
18125
5 6 1 0
18126
6 7 1 0
18127
6 8 2 0
18128
8 1 1 0
18129
8 9 1 0
18130
M END
18131
> <ID> (430)
18132
540
18133
18134
> <NAME> (430)
18135
2,4-dichlorophenol
18136
18137
> <SOL> (430)
18138
-1.55
18139
18140
> <SOL_classification> (430)
18141
(B) medium
18142
18143
> <smiles> (430)
18144
c1cc(Cl)cc(Cl)c1O
18145
18146
$$$$
18147
2,4,5-trichlorophenol
18148
RDKit 2D
18149
18150
10 10 0 0 0 0 0 0 0 0999 V2000
18151
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18152
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18153
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18154
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18155
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18156
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18157
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18158
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18159
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18160
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18161
1 2 2 0
18162
2 3 1 0
18163
2 4 1 0
18164
4 5 1 0
18165
4 6 2 0
18166
6 7 1 0
18167
7 8 1 0
18168
7 9 2 0
18169
9 1 1 0
18170
9 10 1 0
18171
M END
18172
> <ID> (431)
18173
542
18174
18175
> <NAME> (431)
18176
2,4,5-trichlorophenol
18177
18178
> <SOL> (431)
18179
-2.21
18180
18181
> <SOL_classification> (431)
18182
(B) medium
18183
18184
> <smiles> (431)
18185
c1c(Cl)c(Cl)cc(Cl)c1O
18186
18187
$$$$
18188
pentachlorophenol
18189
RDKit 2D
18190
18191
12 12 0 0 0 0 0 0 0 0999 V2000
18192
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18193
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18194
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18195
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18196
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18197
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18198
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18199
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18200
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18201
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18202
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18203
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18204
1 2 1 0
18205
2 3 2 0
18206
3 4 1 0
18207
4 5 2 0
18208
5 6 1 0
18209
6 7 1 0
18210
5 8 1 0
18211
4 9 1 0
18212
3 10 1 0
18213
2 11 1 0
18214
11 6 2 0
18215
11 12 1 0
18216
M END
18217
> <ID> (432)
18218
543
18219
18220
> <NAME> (432)
18221
pentachlorophenol
18222
18223
> <SOL> (432)
18224
-4.28
18225
18226
> <SOL_classification> (432)
18227
(A) low
18228
18229
> <smiles> (432)
18230
Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl
18231
18232
$$$$
18233
3-methyl-4-chlorophenol
18234
RDKit 2D
18235
18236
9 9 0 0 0 0 0 0 0 0999 V2000
18237
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18238
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18239
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18240
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18241
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18242
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18243
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18244
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18245
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18246
1 2 2 0
18247
2 3 1 0
18248
3 4 1 0
18249
3 5 2 0
18250
5 6 1 0
18251
5 7 1 0
18252
7 8 2 0
18253
8 1 1 0
18254
8 9 1 0
18255
M END
18256
> <ID> (433)
18257
544
18258
18259
> <NAME> (433)
18260
3-methyl-4-chlorophenol
18261
18262
> <SOL> (433)
18263
-1.57
18264
18265
> <SOL_classification> (433)
18266
(B) medium
18267
18268
> <smiles> (433)
18269
c1cc(Cl)c(C)cc1O
18270
18271
$$$$
18272
chloroacetic_acid
18273
RDKit 2D
18274
18275
5 4 0 0 0 0 0 0 0 0999 V2000
18276
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18277
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18278
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18279
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18280
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18281
1 2 2 0
18282
2 3 1 0
18283
2 4 1 0
18284
4 5 1 0
18285
M END
18286
> <ID> (434)
18287
545
18288
18289
> <NAME> (434)
18290
chloroacetic_acid
18291
18292
> <SOL> (434)
18293
0.93
18294
18295
> <SOL_classification> (434)
18296
(C) high
18297
18298
> <smiles> (434)
18299
O=C(O)CCl
18300
18301
$$$$
18302
o-chlorobenzoic_acid
18303
RDKit 2D
18304
18305
10 10 0 0 0 0 0 0 0 0999 V2000
18306
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18307
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18308
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18309
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18310
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18311
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18312
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18313
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18314
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18315
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18316
1 2 2 0
18317
2 3 1 0
18318
2 4 1 0
18319
4 5 2 0
18320
5 6 1 0
18321
6 7 2 0
18322
7 8 1 0
18323
5 9 1 0
18324
4 10 1 0
18325
10 8 2 0
18326
M END
18327
> <ID> (435)
18328
547
18329
18330
> <NAME> (435)
18331
o-chlorobenzoic_acid
18332
18333
> <SOL> (435)
18334
-1.89
18335
18336
> <SOL_classification> (435)
18337
(B) medium
18338
18339
> <smiles> (435)
18340
O=C(O)c(c(ccc1)Cl)c1
18341
18342
$$$$
18343
m-chlorobenzoic_acid
18344
RDKit 2D
18345
18346
10 10 0 0 0 0 0 0 0 0999 V2000
18347
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18348
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18349
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18350
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18351
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18352
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18353
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18354
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18355
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18356
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18357
1 2 2 0
18358
2 3 1 0
18359
2 4 1 0
18360
4 5 2 0
18361
5 6 1 0
18362
6 7 2 0
18363
7 8 1 0
18364
8 9 1 0
18365
4 10 1 0
18366
10 8 2 0
18367
M END
18368
> <ID> (436)
18369
548
18370
18371
> <NAME> (436)
18372
m-chlorobenzoic_acid
18373
18374
> <SOL> (436)
18375
-2.59
18376
18377
> <SOL_classification> (436)
18378
(B) medium
18379
18380
> <smiles> (436)
18381
O=C(O)c(cccc1Cl)c1
18382
18383
$$$$
18384
bis-(2-chloroethyl)_ether
18385
RDKit 2D
18386
18387
7 6 0 0 0 0 0 0 0 0999 V2000
18388
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18389
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18390
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18391
3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18392
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18393
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18394
7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18395
1 2 1 0
18396
2 3 1 0
18397
3 4 1 0
18398
4 5 1 0
18399
5 6 1 0
18400
6 7 1 0
18401
M END
18402
> <ID> (437)
18403
549
18404
18405
> <NAME> (437)
18406
bis-(2-chloroethyl)_ether
18407
18408
> <SOL> (437)
18409
-1.12
18410
18411
> <SOL_classification> (437)
18412
(B) medium
18413
18414
> <smiles> (437)
18415
ClCCOCCCl
18416
18417
$$$$
18418
methoxychlor
18419
RDKit 2D
18420
18421
21 22 0 0 0 0 0 0 0 0999 V2000
18422
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18423
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18424
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18425
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18426
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18427
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18428
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18429
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18430
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18431
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18432
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18433
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18434
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18435
-7.7876 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18436
-7.7817 -2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18437
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18438
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18439
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18440
-3.6472 3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18441
-2.6100 4.1985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18442
-1.5689 3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18443
1 2 1 0
18444
2 3 1 0
18445
3 4 2 0
18446
4 5 1 0
18447
5 6 2 0
18448
6 7 1 0
18449
7 8 2 0
18450
8 3 1 0
18451
6 9 1 0
18452
9 10 1 0
18453
10 11 2 0
18454
11 12 1 0
18455
12 13 2 0
18456
13 14 1 0
18457
14 15 1 0
18458
13 16 1 0
18459
16 17 2 0
18460
17 10 1 0
18461
9 18 1 0
18462
18 19 1 0
18463
18 20 1 0
18464
18 21 1 0
18465
M END
18466
> <ID> (438)
18467
550
18468
18469
> <NAME> (438)
18470
methoxychlor
18471
18472
> <SOL> (438)
18473
-6.89
18474
18475
> <SOL_classification> (438)
18476
(A) low
18477
18478
> <smiles> (438)
18479
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
18480
18481
$$$$
18482
dicamba
18483
RDKit 2D
18484
18485
13 13 0 0 0 0 0 0 0 0999 V2000
18486
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18487
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18488
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18489
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18490
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18491
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18492
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18493
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18494
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
18495
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18496
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18497
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18498
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18499
1 2 1 0
18500
2 3 1 0
18501
3 4 2 0
18502
4 5 1 0
18503
4 6 1 0
18504
6 7 2 0
18505
7 8 1 0
18506
8 9 1 0
18507
8 10 2 0
18508
10 3 1 0
18509
10 11 1 0
18510
11 12 1 0
18511
11 13 2 0
18512
M END
18513
> <ID> (439)
18514
552
18515
18516
> <NAME> (439)
18517
dicamba
18518
18519
> <SOL> (439)
18520
-1.7
18521
18522
> <SOL_classification> (439)
18523
(B) medium
18524
18525
> <smiles> (439)
18526
COc1c(Cl)ccc(Cl)c1C(O)=O
18527
18528
$$$$
18529
triethylamine
18530
RDKit 2D
18531
18532
7 6 0 0 0 0 0 0 0 0999 V2000
18533
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18534
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18535
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18536
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18537
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18538
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18539
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18540
1 2 1 0
18541
2 3 1 0
18542
3 4 1 0
18543
4 5 1 0
18544
3 6 1 0
18545
6 7 1 0
18546
M END
18547
> <ID> (440)
18548
553
18549
18550
> <NAME> (440)
18551
triethylamine
18552
18553
> <SOL> (440)
18554
-0.14
18555
18556
> <SOL_classification> (440)
18557
(C) high
18558
18559
> <smiles> (440)
18560
CCN(CC)CC
18561
18562
$$$$
18563
dipropylamine
18564
RDKit 2D
18565
18566
7 6 0 0 0 0 0 0 0 0999 V2000
18567
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18568
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18569
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18570
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18571
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18572
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18573
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18574
1 2 1 0
18575
2 3 1 0
18576
3 4 1 0
18577
4 5 1 0
18578
5 6 1 0
18579
6 7 1 0
18580
M END
18581
> <ID> (441)
18582
554
18583
18584
> <NAME> (441)
18585
dipropylamine
18586
18587
> <SOL> (441)
18588
-0.46
18589
18590
> <SOL_classification> (441)
18591
(C) high
18592
18593
> <smiles> (441)
18594
CCCNCCC
18595
18596
$$$$
18597
heptylamine
18598
RDKit 2D
18599
18600
8 7 0 0 0 0 0 0 0 0999 V2000
18601
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18602
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18603
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18604
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18605
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18606
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18607
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18608
8.8394 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18609
1 2 1 0
18610
2 3 1 0
18611
3 4 1 0
18612
4 5 1 0
18613
5 6 1 0
18614
6 7 1 0
18615
7 8 1 0
18616
M END
18617
> <ID> (442)
18618
555
18619
18620
> <NAME> (442)
18621
heptylamine
18622
18623
> <SOL> (442)
18624
-1.85
18625
18626
> <SOL_classification> (442)
18627
(B) medium
18628
18629
> <smiles> (442)
18630
CCCCCCCN
18631
18632
$$$$
18633
trimethylamine
18634
RDKit 2D
18635
18636
4 3 0 0 0 0 0 0 0 0999 V2000
18637
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18638
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18639
2.3394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18640
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18641
1 2 1 0
18642
2 3 1 0
18643
2 4 1 0
18644
M END
18645
> <ID> (443)
18646
557
18647
18648
> <NAME> (443)
18649
trimethylamine
18650
18651
> <SOL> (443)
18652
0.84
18653
18654
> <SOL_classification> (443)
18655
(C) high
18656
18657
> <smiles> (443)
18658
CN(C)C
18659
18660
$$$$
18661
tripropylamine
18662
RDKit 2D
18663
18664
10 9 0 0 0 0 0 0 0 0999 V2000
18665
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18666
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18667
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18668
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18669
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18670
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18671
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18672
3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18673
5.2039 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18674
5.2063 4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18675
1 2 1 0
18676
2 3 1 0
18677
3 4 1 0
18678
4 5 1 0
18679
5 6 1 0
18680
6 7 1 0
18681
4 8 1 0
18682
8 9 1 0
18683
9 10 1 0
18684
M END
18685
> <ID> (444)
18686
558
18687
18688
> <NAME> (444)
18689
tripropylamine
18690
18691
> <SOL> (444)
18692
-2.28
18693
18694
> <SOL_classification> (444)
18695
(B) medium
18696
18697
> <smiles> (444)
18698
CCCN(CCC)CCC
18699
18700
$$$$
18701
2-ethylhexylamine
18702
RDKit 2D
18703
18704
9 8 0 0 0 0 0 0 0 0999 V2000
18705
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18706
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18707
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18708
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18709
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18710
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18711
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18712
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18713
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18714
1 2 1 0
18715
2 3 1 0
18716
3 4 1 0
18717
4 5 1 0
18718
5 6 1 0
18719
6 7 1 0
18720
3 8 1 0
18721
8 9 1 0
18722
M END
18723
> <ID> (445)
18724
559
18725
18726
> <NAME> (445)
18727
2-ethylhexylamine
18728
18729
> <SOL> (445)
18730
-1.71
18731
18732
> <SOL_classification> (445)
18733
(B) medium
18734
18735
> <smiles> (445)
18736
NCC(CCCC)CC
18737
18738
$$$$
18739
n-dibutylamine
18740
RDKit 2D
18741
18742
9 8 0 0 0 0 0 0 0 0999 V2000
18743
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18744
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18745
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18746
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18747
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18748
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18749
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18750
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18751
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18752
1 2 1 0
18753
2 3 1 0
18754
3 4 1 0
18755
4 5 1 0
18756
5 6 1 0
18757
6 7 1 0
18758
7 8 1 0
18759
8 9 1 0
18760
M END
18761
> <ID> (446)
18762
560
18763
18764
> <NAME> (446)
18765
n-dibutylamine
18766
18767
> <SOL> (446)
18768
-1.44
18769
18770
> <SOL_classification> (446)
18771
(B) medium
18772
18773
> <smiles> (446)
18774
CCCCNCCCC
18775
18776
$$$$
18777
aniline
18778
RDKit 2D
18779
18780
7 7 0 0 0 0 0 0 0 0999 V2000
18781
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18782
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18783
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18784
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18785
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18786
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18787
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18788
1 2 2 0
18789
2 3 1 0
18790
3 4 2 0
18791
4 5 1 0
18792
5 6 2 0
18793
6 1 1 0
18794
6 7 1 0
18795
M END
18796
> <ID> (447)
18797
562
18798
18799
> <NAME> (447)
18800
aniline
18801
18802
> <SOL> (447)
18803
-0.41
18804
18805
> <SOL_classification> (447)
18806
(C) high
18807
18808
> <smiles> (447)
18809
c1ccccc1N
18810
18811
$$$$
18812
1,2-benzenediamine
18813
RDKit 2D
18814
18815
8 8 0 0 0 0 0 0 0 0999 V2000
18816
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18817
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18818
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18819
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18820
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18821
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18822
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18823
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18824
1 2 2 0
18825
2 3 1 0
18826
3 4 2 0
18827
4 5 1 0
18828
5 6 1 0
18829
5 7 2 0
18830
7 1 1 0
18831
7 8 1 0
18832
M END
18833
> <ID> (448)
18834
563
18835
18836
> <NAME> (448)
18837
1,2-benzenediamine
18838
18839
> <SOL> (448)
18840
-0.42
18841
18842
> <SOL_classification> (448)
18843
(C) high
18844
18845
> <smiles> (448)
18846
c1cccc(N)c1N
18847
18848
$$$$
18849
1,4-benzenediamine
18850
RDKit 2D
18851
18852
8 8 0 0 0 0 0 0 0 0999 V2000
18853
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18854
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18855
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18856
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18857
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18858
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18859
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18860
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18861
1 2 2 0
18862
2 3 1 0
18863
3 4 1 0
18864
3 5 2 0
18865
5 6 1 0
18866
6 7 2 0
18867
7 1 1 0
18868
7 8 1 0
18869
M END
18870
> <ID> (449)
18871
564
18872
18873
> <NAME> (449)
18874
1,4-benzenediamine
18875
18876
> <SOL> (449)
18877
-0.38
18878
18879
> <SOL_classification> (449)
18880
(C) high
18881
18882
> <smiles> (449)
18883
c1cc(N)ccc1N
18884
18885
$$$$
18886
2-methylaniline
18887
RDKit 2D
18888
18889
8 8 0 0 0 0 0 0 0 0999 V2000
18890
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18891
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18892
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18893
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18894
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18895
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18896
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18897
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18898
1 2 2 0
18899
2 3 1 0
18900
3 4 2 0
18901
4 5 1 0
18902
5 6 1 0
18903
5 7 2 0
18904
7 1 1 0
18905
7 8 1 0
18906
M END
18907
> <ID> (450)
18908
565
18909
18910
> <NAME> (450)
18911
2-methylaniline
18912
18913
> <SOL> (450)
18914
-0.85
18915
18916
> <SOL_classification> (450)
18917
(C) high
18918
18919
> <smiles> (450)
18920
c1cccc(C)c1N
18921
18922
$$$$
18923
4-methylaniline
18924
RDKit 2D
18925
18926
8 8 0 0 0 0 0 0 0 0999 V2000
18927
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18928
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18929
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18930
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18931
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18932
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18933
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18934
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18935
1 2 2 0
18936
2 3 1 0
18937
3 4 1 0
18938
3 5 2 0
18939
5 6 1 0
18940
6 7 2 0
18941
7 1 1 0
18942
7 8 1 0
18943
M END
18944
> <ID> (451)
18945
567
18946
18947
> <NAME> (451)
18948
4-methylaniline
18949
18950
> <SOL> (451)
18951
-1.21
18952
18953
> <SOL_classification> (451)
18954
(B) medium
18955
18956
> <smiles> (451)
18957
c1cc(C)ccc1N
18958
18959
$$$$
18960
3-methylaniline
18961
RDKit 2D
18962
18963
8 8 0 0 0 0 0 0 0 0999 V2000
18964
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18965
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18966
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18967
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18968
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18969
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18970
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18971
0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18972
1 2 2 0
18973
2 3 1 0
18974
3 4 2 0
18975
4 5 1 0
18976
4 6 1 0
18977
6 7 2 0
18978
7 1 1 0
18979
7 8 1 0
18980
M END
18981
> <ID> (452)
18982
568
18983
18984
> <NAME> (452)
18985
3-methylaniline
18986
18987
> <SOL> (452)
18988
-0.85
18989
18990
> <SOL_classification> (452)
18991
(C) high
18992
18993
> <smiles> (452)
18994
c1ccc(C)cc1N
18995
18996
$$$$
18997
benzylamine
18998
RDKit 2D
18999
19000
8 8 0 0 0 0 0 0 0 0999 V2000
19001
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19002
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19003
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19004
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19005
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19006
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19007
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19008
1.0432 -3.5993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19009
1 2 2 0
19010
2 3 1 0
19011
3 4 2 0
19012
4 5 1 0
19013
5 6 2 0
19014
6 1 1 0
19015
6 7 1 0
19016
7 8 1 0
19017
M END
19018
> <ID> (453)
19019
569
19020
19021
> <NAME> (453)
19022
benzylamine
19023
19024
> <SOL> (453)
19025
-1.53
19026
19027
> <SOL_classification> (453)
19028
(B) medium
19029
19030
> <smiles> (453)
19031
c1ccccc1CN
19032
19033
$$$$
19034
N-ethylaniline
19035
RDKit 2D
19036
19037
9 9 0 0 0 0 0 0 0 0999 V2000
19038
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19039
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19040
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19041
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19042
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19043
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19044
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19045
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19046
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19047
1 2 2 0
19048
2 3 1 0
19049
3 4 2 0
19050
4 5 1 0
19051
5 6 2 0
19052
6 1 1 0
19053
6 7 1 0
19054
7 8 1 0
19055
8 9 1 0
19056
M END
19057
> <ID> (454)
19058
570
19059
19060
> <NAME> (454)
19061
N-ethylaniline
19062
19063
> <SOL> (454)
19064
-1.7
19065
19066
> <SOL_classification> (454)
19067
(B) medium
19068
19069
> <smiles> (454)
19070
c1ccccc1NCC
19071
19072
$$$$
19073
N,N-diethylaniline
19074
RDKit 2D
19075
19076
11 11 0 0 0 0 0 0 0 0999 V2000
19077
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19078
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19079
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19080
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19081
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19082
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19083
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19084
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19085
1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19086
-1.2938 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19087
-1.2900 -4.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19088
1 2 2 0
19089
2 3 1 0
19090
3 4 2 0
19091
4 5 1 0
19092
5 6 2 0
19093
6 1 1 0
19094
6 7 1 0
19095
7 8 1 0
19096
8 9 1 0
19097
7 10 1 0
19098
10 11 1 0
19099
M END
19100
> <ID> (455)
19101
572
19102
19103
> <NAME> (455)
19104
N,N-diethylaniline
19105
19106
> <SOL> (455)
19107
-3.03
19108
19109
> <SOL_classification> (455)
19110
(A) low
19111
19112
> <smiles> (455)
19113
c1ccccc1N(CC)CC
19114
19115
$$$$
19116
benzidine
19117
RDKit 2D
19118
19119
14 15 0 0 0 0 0 0 0 0999 V2000
19120
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19121
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19122
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19123
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19124
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19125
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19126
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19127
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19128
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19129
-6.2395 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19130
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19131
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19132
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19133
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19134
1 2 1 0
19135
2 3 2 0
19136
3 4 1 0
19137
4 5 2 0
19138
5 6 1 0
19139
6 7 2 0
19140
7 8 1 0
19141
8 9 2 0
19142
9 10 1 0
19143
9 11 1 0
19144
6 12 1 0
19145
12 11 2 0
19146
5 13 1 0
19147
2 14 1 0
19148
14 13 2 0
19149
M END
19150
> <ID> (456)
19151
573
19152
19153
> <NAME> (456)
19154
benzidine
19155
19156
> <SOL> (456)
19157
-2.7
19158
19159
> <SOL_classification> (456)
19160
(B) medium
19161
19162
> <smiles> (456)
19163
Nc(ccc(c(ccc(N)c1)c1)c2)c2
19164
19165
$$$$
19166
diphenylamine
19167
RDKit 2D
19168
19169
13 14 0 0 0 0 0 0 0 0999 V2000
19170
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19171
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19172
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19173
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19174
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19175
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19176
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19177
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19178
1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19179
2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19180
3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19181
3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19182
2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19183
1 2 2 0
19184
2 3 1 0
19185
3 4 2 0
19186
4 5 1 0
19187
5 6 2 0
19188
6 1 1 0
19189
6 7 1 0
19190
7 8 1 0
19191
8 9 2 0
19192
9 10 1 0
19193
10 11 2 0
19194
11 12 1 0
19195
12 13 2 0
19196
13 8 1 0
19197
M END
19198
> <ID> (457)
19199
574
19200
19201
> <NAME> (457)
19202
diphenylamine
19203
19204
> <SOL> (457)
19205
-3.51
19206
19207
> <SOL_classification> (457)
19208
(A) low
19209
19210
> <smiles> (457)
19211
c1ccccc1Nc2ccccc2
19212
19213
$$$$
19214
di-(p-aminophenyl)methane
19215
RDKit 2D
19216
19217
15 16 0 0 0 0 0 0 0 0999 V2000
19218
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19219
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19220
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19221
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19222
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19223
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19224
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19225
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19226
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19227
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19228
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19229
-7.5291 -1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19230
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19231
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19232
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19233
1 2 1 0
19234
2 3 2 0
19235
3 4 1 0
19236
4 5 2 0
19237
5 6 1 0
19238
5 7 1 0
19239
7 8 1 0
19240
8 9 2 0
19241
9 10 1 0
19242
10 11 2 0
19243
11 12 1 0
19244
11 13 1 0
19245
8 14 1 0
19246
14 13 2 0
19247
2 15 1 0
19248
15 6 2 0
19249
M END
19250
> <ID> (458)
19251
575
19252
19253
> <NAME> (458)
19254
di-(p-aminophenyl)methane
19255
19256
> <SOL> (458)
19257
-2.3
19258
19259
> <SOL_classification> (458)
19260
(B) medium
19261
19262
> <smiles> (458)
19263
Nc(ccc(c1)Cc(ccc(N)c2)c2)c1
19264
19265
$$$$
19266
phenyl_hydrazine
19267
RDKit 2D
19268
19269
8 8 0 0 0 0 0 0 0 0999 V2000
19270
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19271
2.5956 -2.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19272
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19273
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19274
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19275
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19276
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19277
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19278
1 2 1 0
19279
1 3 1 0
19280
3 4 2 0
19281
4 5 1 0
19282
5 6 2 0
19283
6 7 1 0
19284
3 8 1 0
19285
8 7 2 0
19286
M END
19287
> <ID> (459)
19288
577
19289
19290
> <NAME> (459)
19291
phenyl_hydrazine
19292
19293
> <SOL> (459)
19294
0.07
19295
19296
> <SOL_classification> (459)
19297
(C) high
19298
19299
> <smiles> (459)
19300
N(N)c(cccc1)c1
19301
19302
$$$$
19303
2,3-dimethylpyridine
19304
RDKit 2D
19305
19306
8 8 0 0 0 0 0 0 0 0999 V2000
19307
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19308
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19309
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19310
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19311
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19312
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19313
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19314
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19315
1 2 2 0
19316
2 3 1 0
19317
3 4 2 0
19318
4 5 1 0
19319
4 6 1 0
19320
6 7 1 0
19321
6 8 2 0
19322
8 1 1 0
19323
M END
19324
> <ID> (460)
19325
579
19326
19327
> <NAME> (460)
19328
2,3-dimethylpyridine
19329
19330
> <SOL> (460)
19331
0.38
19332
19333
> <SOL_classification> (460)
19334
(C) high
19335
19336
> <smiles> (460)
19337
c1ccc(C)c(C)n1
19338
19339
$$$$
19340
2,4-dimethylpyridine
19341
RDKit 2D
19342
19343
8 8 0 0 0 0 0 0 0 0999 V2000
19344
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19345
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19346
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19347
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19348
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19349
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19350
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19351
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19352
1 2 2 0
19353
2 3 1 0
19354
3 4 1 0
19355
3 5 2 0
19356
5 6 1 0
19357
6 7 1 0
19358
6 8 2 0
19359
8 1 1 0
19360
M END
19361
> <ID> (461)
19362
580
19363
19364
> <NAME> (461)
19365
2,4-dimethylpyridine
19366
19367
> <SOL> (461)
19368
0.38
19369
19370
> <SOL_classification> (461)
19371
(C) high
19372
19373
> <smiles> (461)
19374
c1cc(C)cc(C)n1
19375
19376
$$$$
19377
2,6-dimethylpyridine
19378
RDKit 2D
19379
19380
8 8 0 0 0 0 0 0 0 0999 V2000
19381
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19382
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19383
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19384
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19385
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19386
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19387
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19388
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19389
1 2 1 0
19390
2 3 2 0
19391
3 4 1 0
19392
4 5 2 0
19393
5 6 1 0
19394
6 7 1 0
19395
6 8 2 0
19396
8 2 1 0
19397
M END
19398
> <ID> (462)
19399
582
19400
19401
> <NAME> (462)
19402
2,6-dimethylpyridine
19403
19404
> <SOL> (462)
19405
0.45
19406
19407
> <SOL_classification> (462)
19408
(C) high
19409
19410
> <smiles> (462)
19411
Cc1cccc(C)n1
19412
19413
$$$$
19414
3,4-dimethylpyridine
19415
RDKit 2D
19416
19417
8 8 0 0 0 0 0 0 0 0999 V2000
19418
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19419
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19420
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19421
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19422
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19423
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19424
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19425
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19426
1 2 2 0
19427
2 3 1 0
19428
3 4 1 0
19429
3 5 2 0
19430
5 6 1 0
19431
5 7 1 0
19432
7 8 2 0
19433
8 1 1 0
19434
M END
19435
> <ID> (463)
19436
583
19437
19438
> <NAME> (463)
19439
3,4-dimethylpyridine
19440
19441
> <SOL> (463)
19442
0.36
19443
19444
> <SOL_classification> (463)
19445
(C) high
19446
19447
> <smiles> (463)
19448
c1cc(C)c(C)cn1
19449
19450
$$$$
19451
3,5-dimethylpyridine
19452
RDKit 2D
19453
19454
8 8 0 0 0 0 0 0 0 0999 V2000
19455
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19456
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19457
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19458
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19459
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19460
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19461
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19462
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19463
1 2 2 0
19464
2 3 1 0
19465
2 4 1 0
19466
4 5 2 0
19467
5 6 1 0
19468
5 7 1 0
19469
7 8 2 0
19470
8 1 1 0
19471
M END
19472
> <ID> (464)
19473
584
19474
19475
> <NAME> (464)
19476
3,5-dimethylpyridine
19477
19478
> <SOL> (464)
19479
0.38
19480
19481
> <SOL_classification> (464)
19482
(C) high
19483
19484
> <smiles> (464)
19485
c1c(C)cc(C)cn1
19486
19487
$$$$
19488
quinoline
19489
RDKit 2D
19490
19491
10 11 0 0 0 0 0 0 0 0999 V2000
19492
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19493
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19494
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19495
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19496
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19497
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19498
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19499
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19500
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19501
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19502
1 2 2 0
19503
2 3 1 0
19504
3 4 1 0
19505
4 5 2 0
19506
5 6 1 0
19507
3 7 2 0
19508
7 8 1 0
19509
2 9 1 0
19510
9 6 2 0
19511
1 10 1 0
19512
10 8 2 0
19513
M END
19514
> <ID> (465)
19515
585
19516
19517
> <NAME> (465)
19518
quinoline
19519
19520
> <SOL> (465)
19521
-1.3
19522
19523
> <SOL_classification> (465)
19524
(B) medium
19525
19526
> <smiles> (465)
19527
n(c(c(ccc1)cc2)c1)c2
19528
19529
$$$$
19530
2,2ﾴ-bipyridine
19531
RDKit 2D
19532
19533
12 13 0 0 0 0 0 0 0 0999 V2000
19534
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19535
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19536
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19537
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19538
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19539
2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19540
3.8991 0.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19541
5.1969 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19542
5.1945 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19543
3.8943 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19544
2.5964 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19545
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19546
1 2 2 0
19547
2 3 1 0
19548
3 4 2 0
19549
4 5 1 0
19550
2 6 1 0
19551
6 7 2 0
19552
7 8 1 0
19553
8 9 2 0
19554
9 10 1 0
19555
6 11 1 0
19556
11 10 2 0
19557
1 12 1 0
19558
12 5 2 0
19559
M END
19560
> <ID> (466)
19561
587
19562
19563
> <NAME> (466)
19564
2,2ﾴ-bipyridine
19565
19566
> <SOL> (466)
19567
-1.42
19568
19569
> <SOL_classification> (466)
19570
(B) medium
19571
19572
> <smiles> (466)
19573
n(c(ccc1)c(nccc2)c2)c1
19574
19575
$$$$
19576
4,4ﾴ-bipyridine
19577
RDKit 2D
19578
19579
12 13 0 0 0 0 0 0 0 0999 V2000
19580
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19581
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19582
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19583
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19584
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19585
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19586
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19587
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19588
-5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19589
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19590
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19591
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19592
1 2 2 0
19593
2 3 1 0
19594
3 4 2 0
19595
4 5 1 0
19596
4 6 1 0
19597
6 7 2 0
19598
7 8 1 0
19599
8 9 2 0
19600
9 10 1 0
19601
6 11 1 0
19602
11 10 2 0
19603
1 12 1 0
19604
12 5 2 0
19605
M END
19606
> <ID> (467)
19607
588
19608
19609
> <NAME> (467)
19610
4,4ﾴ-bipyridine
19611
19612
> <SOL> (467)
19613
-1.54
19614
19615
> <SOL_classification> (467)
19616
(B) medium
19617
19618
> <smiles> (467)
19619
n(ccc(c1)c(ccnc2)c2)c1
19620
19621
$$$$
19622
nicotine
19623
RDKit 2D
19624
19625
12 13 0 0 0 0 0 0 0 0999 V2000
19626
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19627
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19628
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19629
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19630
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19631
-2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19632
-3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19633
-4.9530 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19634
-4.2010 -3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19635
-4.1955 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19636
-2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19637
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19638
1 2 2 0
19639
2 3 1 0
19640
3 4 2 0
19641
4 5 1 0
19642
5 6 1 0
19643
6 7 1 0
19644
7 8 1 0
19645
8 9 1 0
19646
7 10 1 0
19647
6 11 1 0
19648
11 9 1 0
19649
1 12 1 0
19650
12 5 2 0
19651
M END
19652
> <ID> (468)
19653
589
19654
19655
> <NAME> (468)
19656
nicotine
19657
19658
> <SOL> (468)
19659
0.79
19660
19661
> <SOL_classification> (468)
19662
(C) high
19663
19664
> <smiles> (468)
19665
n(cccc1C(N(CC2)C)C2)c1
19666
19667
$$$$
19668
isoniazid
19669
RDKit 2D
19670
19671
10 10 0 0 0 0 0 0 0 0999 V2000
19672
3.6331 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19673
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19674
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19675
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19676
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19677
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19678
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19679
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19680
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19681
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19682
1 2 1 0
19683
2 3 1 0
19684
3 4 2 0
19685
3 5 1 0
19686
5 6 2 0
19687
6 7 1 0
19688
7 8 2 0
19689
8 9 1 0
19690
9 10 2 0
19691
10 5 1 0
19692
M END
19693
> <ID> (469)
19694
590
19695
19696
> <NAME> (469)
19697
isoniazid
19698
19699
> <SOL> (469)
19700
0.01
19701
19702
> <SOL_classification> (469)
19703
(C) high
19704
19705
> <smiles> (469)
19706
NNC(=O)c1ccncc1
19707
19708
$$$$
19709
nicotinamide
19710
RDKit 2D
19711
19712
9 9 0 0 0 0 0 0 0 0999 V2000
19713
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19714
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19715
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19716
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19717
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19718
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19719
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19720
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19721
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19722
1 2 2 0
19723
2 3 1 0
19724
2 4 1 0
19725
4 5 2 0
19726
5 6 1 0
19727
6 7 2 0
19728
7 8 1 0
19729
4 9 1 0
19730
9 8 2 0
19731
M END
19732
> <ID> (470)
19733
592
19734
19735
> <NAME> (470)
19736
nicotinamide
19737
19738
> <SOL> (470)
19739
0.61
19740
19741
> <SOL_classification> (470)
19742
(C) high
19743
19744
> <smiles> (470)
19745
O=C(N)c(cccn1)c1
19746
19747
$$$$
19748
3-pyridinemethanol
19749
RDKit 2D
19750
19751
8 8 0 0 0 0 0 0 0 0999 V2000
19752
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19753
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19754
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19755
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19756
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19757
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19758
-2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19759
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19760
1 2 2 0
19761
2 3 1 0
19762
3 4 2 0
19763
4 5 1 0
19764
5 6 1 0
19765
6 7 1 0
19766
1 8 1 0
19767
8 5 2 0
19768
M END
19769
> <ID> (471)
19770
593
19771
19772
> <NAME> (471)
19773
3-pyridinemethanol
19774
19775
> <SOL> (471)
19776
0.96
19777
19778
> <SOL_classification> (471)
19779
(C) high
19780
19781
> <smiles> (471)
19782
n(cccc1CO)c1
19783
19784
$$$$
19785
2-pyrazinecarboxamide
19786
RDKit 2D
19787
19788
9 9 0 0 0 0 0 0 0 0999 V2000
19789
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19790
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19791
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19792
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19793
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19794
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19795
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19796
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19797
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19798
1 2 2 0
19799
2 3 1 0
19800
2 4 1 0
19801
4 5 2 0
19802
5 6 1 0
19803
6 7 2 0
19804
7 8 1 0
19805
4 9 1 0
19806
9 8 2 0
19807
M END
19808
> <ID> (472)
19809
594
19810
19811
> <NAME> (472)
19812
2-pyrazinecarboxamide
19813
19814
> <SOL> (472)
19815
-0.91
19816
19817
> <SOL_classification> (472)
19818
(C) high
19819
19820
> <smiles> (472)
19821
O=C(N)c(nccn1)c1
19822
19823
$$$$
19824
pyrimidine
19825
RDKit 2D
19826
19827
6 6 0 0 0 0 0 0 0 0999 V2000
19828
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19829
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19830
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19831
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19832
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19833
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19834
1 2 2 0
19835
2 3 1 0
19836
3 4 2 0
19837
4 5 1 0
19838
1 6 1 0
19839
6 5 2 0
19840
M END
19841
> <ID> (473)
19842
595
19843
19844
> <NAME> (473)
19845
pyrimidine
19846
19847
> <SOL> (473)
19848
1.1
19849
19850
> <SOL_classification> (473)
19851
(C) high
19852
19853
> <smiles> (473)
19854
n(cccn1)c1
19855
19856
$$$$
19857
3-methylindole
19858
RDKit 2D
19859
19860
10 11 0 0 0 0 0 0 0 0999 V2000
19861
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19862
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19863
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19864
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19865
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19866
2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19867
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19868
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19869
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19870
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19871
1 2 2 0
19872
2 3 1 0
19873
3 4 2 0
19874
4 5 1 0
19875
5 6 1 0
19876
5 7 2 0
19877
7 8 1 0
19878
8 9 1 0
19879
9 4 1 0
19880
9 10 2 0
19881
10 1 1 0
19882
M END
19883
> <ID> (474)
19884
597
19885
19886
> <NAME> (474)
19887
3-methylindole
19888
19889
> <SOL> (474)
19890
-2.42
19891
19892
> <SOL_classification> (474)
19893
(B) medium
19894
19895
> <smiles> (474)
19896
c1ccc2c(C)cn(H)c2c1
19897
19898
$$$$
19899
benzo(f)quinoline
19900
RDKit 2D
19901
19902
14 16 0 0 0 0 0 0 0 0999 V2000
19903
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19904
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19905
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19906
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19907
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19908
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19909
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19910
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19911
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19912
3.0631 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19913
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19914
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19915
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19916
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19917
1 2 2 0
19918
2 3 1 0
19919
3 4 2 0
19920
4 5 1 0
19921
5 6 2 0
19922
6 1 1 0
19923
5 7 1 0
19924
7 8 2 0
19925
8 9 1 0
19926
9 10 2 0
19927
10 11 1 0
19928
11 12 2 0
19929
12 13 1 0
19930
13 14 2 0
19931
14 4 1 0
19932
14 9 1 0
19933
M END
19934
> <ID> (475)
19935
598
19936
19937
> <NAME> (475)
19938
benzo(f)quinoline
19939
19940
> <SOL> (475)
19941
-3.36
19942
19943
> <SOL_classification> (475)
19944
(A) low
19945
19946
> <smiles> (475)
19947
c1ccc2c(c1)ccc3ncccc23
19948
19949
$$$$
19950
benzotriazole
19951
RDKit 2D
19952
19953
9 10 0 0 0 0 0 0 0 0999 V2000
19954
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19955
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19956
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19957
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19958
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19959
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19960
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19961
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19962
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19963
1 2 2 0
19964
2 3 1 0
19965
3 4 2 0
19966
4 5 1 0
19967
5 6 1 0
19968
6 7 2 0
19969
7 8 1 0
19970
8 4 1 0
19971
8 9 2 0
19972
9 1 1 0
19973
M END
19974
> <ID> (476)
19975
599
19976
19977
> <NAME> (476)
19978
benzotriazole
19979
19980
> <SOL> (476)
19981
-0.78
19982
19983
> <SOL_classification> (476)
19984
(C) high
19985
19986
> <smiles> (476)
19987
c1ccc2n(H)nnc2c1
19988
19989
$$$$
19990
benzothiazole
19991
RDKit 2D
19992
19993
9 10 0 0 0 0 0 0 0 0999 V2000
19994
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19995
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19996
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19997
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19998
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19999
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20000
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20001
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20002
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20003
1 2 2 0
20004
2 3 1 0
20005
3 4 2 0
20006
4 5 1 0
20007
5 6 2 0
20008
6 7 1 0
20009
7 8 1 0
20010
8 4 1 0
20011
8 9 2 0
20012
9 1 1 0
20013
M END
20014
> <ID> (477)
20015
600
20016
20017
> <NAME> (477)
20018
benzothiazole
20019
20020
> <SOL> (477)
20021
-1.5
20022
20023
> <SOL_classification> (477)
20024
(B) medium
20025
20026
> <smiles> (477)
20027
c1ccc2ncsc2c1
20028
20029
$$$$
20030
thiophene
20031
RDKit 2D
20032
20033
5 5 0 0 0 0 0 0 0 0999 V2000
20034
0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20035
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20036
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20037
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20038
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20039
1 2 1 0
20040
2 3 2 0
20041
3 4 1 0
20042
4 5 2 0
20043
5 1 1 0
20044
M END
20045
> <ID> (478)
20046
602
20047
20048
> <NAME> (478)
20049
thiophene
20050
20051
> <SOL> (478)
20052
-1.45
20053
20054
> <SOL_classification> (478)
20055
(B) medium
20056
20057
> <smiles> (478)
20058
s1cccc1
20059
20060
$$$$
20061
biquinoline
20062
RDKit 2D
20063
20064
20 23 0 0 0 0 0 0 0 0999 V2000
20065
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20066
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20067
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20068
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20069
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20070
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20071
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20072
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20073
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20074
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20075
3.8926 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20076
5.2063 -0.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20077
6.5024 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20078
6.5018 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20079
7.7979 -3.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20080
9.0946 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20081
9.0953 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20082
5.2050 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20083
7.7992 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20084
3.8907 -2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20085
1 2 2 0
20086
2 3 1 0
20087
3 4 1 0
20088
4 5 2 0
20089
5 6 1 0
20090
3 7 2 0
20091
7 8 1 0
20092
2 9 1 0
20093
9 6 2 0
20094
1 10 1 0
20095
10 8 2 0
20096
10 11 1 0
20097
11 12 2 0
20098
12 13 1 0
20099
13 14 2 0
20100
14 15 1 0
20101
15 16 2 0
20102
16 17 1 0
20103
14 18 1 0
20104
13 19 1 0
20105
19 17 2 0
20106
11 20 1 0
20107
20 18 2 0
20108
M END
20109
> <ID> (479)
20110
603
20111
20112
> <NAME> (479)
20113
biquinoline
20114
20115
> <SOL> (479)
20116
-5.4
20117
20118
> <SOL_classification> (479)
20119
(A) low
20120
20121
> <smiles> (479)
20122
n(c(c(ccc1)cc2)c1)c2c(nc(c(ccc3)c4)c3)c4
20123
20124
$$$$
20125
indole
20126
RDKit 2D
20127
20128
9 10 0 0 0 0 0 0 0 0999 V2000
20129
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20130
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20131
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20132
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20133
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20134
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20135
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20136
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20137
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20138
1 2 2 0
20139
2 3 1 0
20140
3 4 2 0
20141
4 5 1 0
20142
5 6 2 0
20143
6 7 1 0
20144
7 8 1 0
20145
8 4 1 0
20146
8 9 2 0
20147
9 1 1 0
20148
M END
20149
> <ID> (480)
20150
604
20151
20152
> <NAME> (480)
20153
indole
20154
20155
> <SOL> (480)
20156
-1.52
20157
20158
> <SOL_classification> (480)
20159
(B) medium
20160
20161
> <smiles> (480)
20162
c1ccc2ccn(H)c2c1
20163
20164
$$$$
20165
8-quinolinol
20166
RDKit 2D
20167
20168
11 12 0 0 0 0 0 0 0 0999 V2000
20169
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20170
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20171
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20172
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20173
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20174
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20175
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20176
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20177
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20178
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20179
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20180
1 2 2 0
20181
2 3 1 0
20182
3 4 1 0
20183
4 5 2 0
20184
5 6 1 0
20185
3 7 2 0
20186
7 8 1 0
20187
2 9 1 0
20188
9 6 2 0
20189
9 10 1 0
20190
1 11 1 0
20191
11 8 2 0
20192
M END
20193
> <ID> (481)
20194
605
20195
20196
> <NAME> (481)
20197
8-quinolinol
20198
20199
> <SOL> (481)
20200
-2.42
20201
20202
> <SOL_classification> (481)
20203
(B) medium
20204
20205
> <smiles> (481)
20206
n(c(c(ccc1)cc2)c1O)c2
20207
20208
$$$$
20209
indazole
20210
RDKit 2D
20211
20212
9 10 0 0 0 0 0 0 0 0999 V2000
20213
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20214
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20215
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20216
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20217
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20218
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20219
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20220
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20221
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20222
1 2 2 0
20223
2 3 1 0
20224
3 4 2 0
20225
4 5 1 0
20226
5 6 1 0
20227
6 7 2 0
20228
7 8 1 0
20229
8 4 1 0
20230
8 9 2 0
20231
9 1 1 0
20232
M END
20233
> <ID> (482)
20234
607
20235
20236
> <NAME> (482)
20237
indazole
20238
20239
> <SOL> (482)
20240
-2.16
20241
20242
> <SOL_classification> (482)
20243
(B) medium
20244
20245
> <smiles> (482)
20246
c2ccc1nncc1c2
20247
20248
$$$$
20249
benzoxazole
20250
RDKit 2D
20251
20252
9 10 0 0 0 0 0 0 0 0999 V2000
20253
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20254
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20255
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20256
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20257
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20258
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20259
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20260
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20261
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20262
1 2 1 0
20263
2 3 2 0
20264
3 4 1 0
20265
3 5 1 0
20266
5 6 2 0
20267
6 7 1 0
20268
2 8 1 0
20269
8 7 2 0
20270
1 9 1 0
20271
9 4 2 0
20272
M END
20273
> <ID> (483)
20274
608
20275
20276
> <NAME> (483)
20277
benzoxazole
20278
20279
> <SOL> (483)
20280
-1.16
20281
20282
> <SOL_classification> (483)
20283
(B) medium
20284
20285
> <smiles> (483)
20286
o(c(c(n1)ccc2)c2)c1
20287
20288
$$$$
20289
pyridazine
20290
RDKit 2D
20291
20292
6 6 0 0 0 0 0 0 0 0999 V2000
20293
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20294
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20295
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20296
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20297
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20298
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20299
1 2 2 0
20300
2 3 1 0
20301
3 4 2 0
20302
4 5 1 0
20303
1 6 1 0
20304
6 5 2 0
20305
M END
20306
> <ID> (484)
20307
609
20308
20309
> <NAME> (484)
20310
pyridazine
20311
20312
> <SOL> (484)
20313
1.1
20314
20315
> <SOL_classification> (484)
20316
(C) high
20317
20318
> <smiles> (484)
20319
n(nccc1)c1
20320
20321
$$$$
20322
5-hydroxyquinoline
20323
RDKit 2D
20324
20325
11 12 0 0 0 0 0 0 0 0999 V2000
20326
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20327
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20328
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20329
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20330
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20331
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20332
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20333
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20334
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20335
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20336
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20337
1 2 2 0
20338
2 3 1 0
20339
3 4 2 0
20340
4 5 1 0
20341
5 6 2 0
20342
6 7 1 0
20343
7 8 2 0
20344
8 3 1 0
20345
8 9 1 0
20346
9 10 1 0
20347
9 11 2 0
20348
11 1 1 0
20349
M END
20350
> <ID> (485)
20351
610
20352
20353
> <NAME> (485)
20354
5-hydroxyquinoline
20355
20356
> <SOL> (485)
20357
-2.54
20358
20359
> <SOL_classification> (485)
20360
(B) medium
20361
20362
> <smiles> (485)
20363
c1cc2ncccc2c(O)c1
20364
20365
$$$$
20366
2-methylbenzimidazole
20367
RDKit 2D
20368
20369
10 11 0 0 0 0 0 0 0 0999 V2000
20370
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20371
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20372
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20373
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20374
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20375
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20376
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20377
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20378
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20379
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20380
1 2 1 0
20381
2 3 2 0
20382
3 4 1 0
20383
3 5 1 0
20384
5 6 2 0
20385
6 7 1 0
20386
2 8 1 0
20387
8 7 2 0
20388
1 9 2 3
20389
9 4 1 0
20390
9 10 1 0
20391
M END
20392
> <ID> (486)
20393
612
20394
20395
> <NAME> (486)
20396
2-methylbenzimidazole
20397
20398
> <SOL> (486)
20399
-1.96
20400
20401
> <SOL_classification> (486)
20402
(B) medium
20403
20404
> <smiles> (486)
20405
N(c(c(N1(H))ccc2)c2)=C1C
20406
20407
$$$$
20408
3-methylthiophene
20409
RDKit 2D
20410
20411
6 6 0 0 0 0 0 0 0 0999 V2000
20412
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20413
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20414
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20415
0.0000 1.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20416
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20417
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20418
1 2 1 0
20419
1 3 2 3
20420
3 4 1 0
20421
4 5 1 0
20422
5 6 2 3
20423
6 1 1 0
20424
M END
20425
> <ID> (487)
20426
613
20427
20428
> <NAME> (487)
20429
3-methylthiophene
20430
20431
> <SOL> (487)
20432
-2.39
20433
20434
> <SOL_classification> (487)
20435
(B) medium
20436
20437
> <smiles> (487)
20438
C1(C)=CSC=C1
20439
20440
$$$$
20441
2-ethylthiophene
20442
RDKit 2D
20443
20444
7 7 0 0 0 0 0 0 0 0999 V2000
20445
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20446
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20447
0.0000 1.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20448
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20449
-2.6394 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20450
-3.5300 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20451
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20452
1 2 2 3
20453
2 3 1 0
20454
3 4 1 0
20455
4 5 1 0
20456
5 6 1 0
20457
4 7 2 3
20458
7 1 1 0
20459
M END
20460
> <ID> (488)
20461
614
20462
20463
> <NAME> (488)
20464
2-ethylthiophene
20465
20466
> <SOL> (488)
20467
-2.59
20468
20469
> <SOL_classification> (488)
20470
(B) medium
20471
20472
> <smiles> (488)
20473
C1=CSC(CC)=C1
20474
20475
$$$$
20476
3-hydroxy-5-methylisoxazole
20477
RDKit 2D
20478
20479
7 7 0 0 0 0 0 0 0 0999 V2000
20480
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20481
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20482
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20483
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20484
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20485
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20486
-0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20487
1 2 1 0
20488
2 3 2 0
20489
3 4 1 0
20490
4 5 1 0
20491
4 6 2 0
20492
6 7 1 0
20493
7 2 1 0
20494
M END
20495
> <ID> (489)
20496
615
20497
20498
> <NAME> (489)
20499
3-hydroxy-5-methylisoxazole
20500
20501
> <SOL> (489)
20502
-0.07
20503
20504
> <SOL_classification> (489)
20505
(C) high
20506
20507
> <smiles> (489)
20508
Cc1cc(O)no1
20509
20510
$$$$
20511
phenylbutazone
20512
RDKit 2D
20513
20514
23 25 0 0 0 0 0 0 0 0999 V2000
20515
6.1467 -1.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20516
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20517
3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20518
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20519
2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20520
1.8365 -3.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20521
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20522
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20523
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20524
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20525
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20526
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20527
4.2568 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20528
3.2235 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20529
3.6446 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20530
5.1019 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20531
6.1382 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20532
5.7171 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20533
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20534
4.8054 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20535
3.9195 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20536
4.5250 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20537
3.8167 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20538
1 2 2 0
20539
2 3 1 0
20540
3 4 1 0
20541
4 5 1 0
20542
5 6 2 0
20543
4 7 1 0
20544
7 8 2 0
20545
8 9 1 0
20546
9 10 2 0
20547
10 11 1 0
20548
7 12 1 0
20549
12 11 2 0
20550
3 13 1 0
20551
13 14 2 0
20552
14 15 1 0
20553
15 16 2 0
20554
16 17 1 0
20555
13 18 1 0
20556
18 17 2 0
20557
2 19 1 0
20558
19 5 1 0
20559
19 20 1 0
20560
20 21 1 0
20561
21 22 1 0
20562
22 23 1 0
20563
M END
20564
> <ID> (490)
20565
617
20566
20567
> <NAME> (490)
20568
phenylbutazone
20569
20570
> <SOL> (490)
20571
-3.81
20572
20573
> <SOL_classification> (490)
20574
(A) low
20575
20576
> <smiles> (490)
20577
O=C(N(N(C1=O)c(cccc2)c2)c(cccc3)c3)C1CCCC
20578
20579
$$$$
20580
cocaine
20581
RDKit 2D
20582
20583
22 24 0 0 0 0 0 0 0 0999 V2000
20584
3.9179 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20585
2.9782 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20586
1.5819 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20587
1.4051 3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20588
0.4113 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20589
0.7421 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20590
-0.4292 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20591
-1.5915 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20592
-2.9059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20593
-2.2889 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20594
-0.7689 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20595
-1.0551 3.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20596
-1.0551 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20597
1.9919 -0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20598
1.9180 -2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20599
0.8504 -2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20600
3.1788 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20601
3.1071 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20602
4.3688 -5.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20603
5.7022 -4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20604
5.7740 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20605
4.5123 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20606
1 2 1 0
20607
2 3 1 0
20608
3 4 2 0
20609
3 5 1 0
20610
5 6 1 0
20611
6 7 1 0
20612
7 8 1 0
20613
8 9 1 0
20614
9 10 1 0
20615
10 11 1 0
20616
11 5 1 0
20617
11 12 1 0
20618
12 8 1 0
20619
12 13 1 0
20620
6 14 1 0
20621
14 15 1 0
20622
15 16 2 0
20623
15 17 1 0
20624
17 18 2 0
20625
18 19 1 0
20626
19 20 2 0
20627
20 21 1 0
20628
21 22 2 0
20629
22 17 1 0
20630
M END
20631
> <ID> (491)
20632
618
20633
20634
> <NAME> (491)
20635
cocaine
20636
20637
> <SOL> (491)
20638
-2.23
20639
20640
> <SOL_classification> (491)
20641
(B) medium
20642
20643
> <smiles> (491)
20644
COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3
20645
20646
$$$$
20647
imipramine
20648
RDKit 2D
20649
20650
21 23 0 0 0 0 0 0 0 0999 V2000
20651
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20652
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20653
-2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20654
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20655
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20656
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20657
0.8722 -1.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20658
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20659
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20660
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20661
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20662
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20663
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20664
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20665
0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20666
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20667
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20668
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20669
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20670
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20671
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20672
1 2 1 0
20673
2 3 1 0
20674
2 4 1 0
20675
4 5 1 0
20676
5 6 1 0
20677
6 7 1 0
20678
7 8 1 0
20679
8 9 2 0
20680
9 10 1 0
20681
10 11 2 0
20682
11 12 1 0
20683
12 13 2 0
20684
13 8 1 0
20685
13 14 1 0
20686
14 15 1 0
20687
15 16 1 0
20688
16 17 2 0
20689
17 18 1 0
20690
18 19 2 0
20691
19 20 1 0
20692
20 21 2 0
20693
21 7 1 0
20694
21 16 1 0
20695
M END
20696
> <ID> (492)
20697
619
20698
20699
> <NAME> (492)
20700
imipramine
20701
20702
> <SOL> (492)
20703
-4.19
20704
20705
> <SOL_classification> (492)
20706
(A) low
20707
20708
> <smiles> (492)
20709
CN(C)CCCN2c1ccccc1CCc3ccccc23
20710
20711
$$$$
20712
chlorpromazine
20713
RDKit 2D
20714
20715
21 23 0 0 0 0 0 0 0 0999 V2000
20716
2.6443 7.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20717
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20718
3.6692 5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20719
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20720
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20721
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20722
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20723
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20724
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20725
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20726
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20727
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20728
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20729
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20730
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20731
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20732
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20733
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20734
4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
20735
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20736
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20737
1 2 1 0
20738
2 3 1 0
20739
2 4 1 0
20740
4 5 1 0
20741
5 6 1 0
20742
6 7 1 0
20743
7 8 1 0
20744
8 9 2 0
20745
9 10 1 0
20746
10 11 2 0
20747
11 12 1 0
20748
12 13 2 0
20749
13 8 1 0
20750
13 14 1 0
20751
14 15 1 0
20752
15 16 2 0
20753
16 17 1 0
20754
17 18 2 0
20755
18 19 1 0
20756
18 20 1 0
20757
20 21 2 0
20758
21 7 1 0
20759
21 15 1 0
20760
M END
20761
> <ID> (493)
20762
620
20763
20764
> <NAME> (493)
20765
chlorpromazine
20766
20767
> <SOL> (493)
20768
-5.01
20769
20770
> <SOL_classification> (493)
20771
(A) low
20772
20773
> <smiles> (493)
20774
CN(C)CCCN2c1ccccc1Sc3ccc(Cl)cc23
20775
20776
$$$$
20777
cyclobarbital
20778
RDKit 2D
20779
20780
17 18 0 0 0 0 0 0 0 0999 V2000
20781
3.1611 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20782
2.7502 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20783
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20784
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20785
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20786
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20787
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20788
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20789
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20790
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20791
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20792
1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20793
3.2417 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20794
3.7200 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20795
2.7279 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20796
1.2576 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20797
0.7792 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20798
1 2 1 0
20799
2 3 1 0
20800
3 4 1 0
20801
4 5 2 0
20802
4 6 1 0
20803
6 7 1 0
20804
7 8 2 0
20805
7 9 1 0
20806
9 10 1 0
20807
10 3 1 0
20808
10 11 2 0
20809
3 12 1 0
20810
12 13 2 3
20811
13 14 1 0
20812
14 15 1 0
20813
15 16 1 0
20814
16 17 1 0
20815
17 12 1 0
20816
M END
20817
> <ID> (494)
20818
622
20819
20820
> <NAME> (494)
20821
cyclobarbital
20822
20823
> <SOL> (494)
20824
-2.17
20825
20826
> <SOL_classification> (494)
20827
(B) medium
20828
20829
> <smiles> (494)
20830
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
20831
20832
$$$$
20833
allobarbital
20834
RDKit 2D
20835
20836
15 15 0 0 0 0 0 0 0 0999 V2000
20837
4.9065 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20838
3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20839
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20840
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20841
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20842
2.5238 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20843
2.4651 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20844
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20845
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20846
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20847
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20848
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20849
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20850
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20851
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20852
1 2 2 0
20853
2 3 1 0
20854
3 4 1 0
20855
4 5 1 0
20856
5 6 1 0
20857
6 7 2 0
20858
4 8 1 0
20859
8 9 2 0
20860
8 10 1 0
20861
10 11 1 0
20862
11 12 2 0
20863
11 13 1 0
20864
13 14 1 0
20865
14 4 1 0
20866
14 15 2 0
20867
M END
20868
> <ID> (495)
20869
623
20870
20871
> <NAME> (495)
20872
allobarbital
20873
20874
> <SOL> (495)
20875
-2.06
20876
20877
> <SOL_classification> (495)
20878
(B) medium
20879
20880
> <smiles> (495)
20881
C=CCC1(CC=C)C(=O)NC(=O)NC1=O
20882
20883
$$$$
20884
pencillamine
20885
RDKit 2D
20886
20887
9 8 0 0 0 0 0 0 0 0999 V2000
20888
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20889
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20890
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20891
0.2606 0.1503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20892
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20893
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20894
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20895
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20896
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20897
1 2 1 0
20898
2 3 1 0
20899
2 4 1 0
20900
2 5 1 0
20901
5 6 1 0
20902
5 7 1 0
20903
7 8 1 0
20904
7 9 2 0
20905
M END
20906
> <ID> (496)
20907
624
20908
20909
> <NAME> (496)
20910
pencillamine
20911
20912
> <SOL> (496)
20913
-0.13
20914
20915
> <SOL_classification> (496)
20916
(C) high
20917
20918
> <smiles> (496)
20919
CC(C)(S)C(N)C(O)=O
20920
20921
$$$$
20922
haloperidol
20923
RDKit 2D
20924
20925
26 28 0 0 0 0 0 0 0 0999 V2000
20926
2.3238 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20927
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20928
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20929
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20930
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20931
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20932
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20933
-5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20934
-6.4990 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20935
-6.4969 -0.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20936
-7.8003 1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20937
-9.0994 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20938
-10.3984 1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20939
-10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20940
-11.4377 3.5886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
20941
-9.0995 3.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20942
-7.8004 2.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20943
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20944
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20945
1.2643 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20946
2.5453 -3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20947
2.5101 -4.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20948
1.1938 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20949
1.1656 -6.4291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
20950
-0.0872 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20951
-0.0520 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20952
1 2 1 0
20953
2 3 1 0
20954
3 4 1 0
20955
4 5 1 0
20956
5 6 1 0
20957
6 7 1 0
20958
7 8 1 0
20959
8 9 1 0
20960
9 10 2 0
20961
9 11 1 0
20962
11 12 2 0
20963
12 13 1 0
20964
13 14 2 0
20965
14 15 1 0
20966
14 16 1 0
20967
16 17 2 0
20968
17 11 1 0
20969
5 18 1 0
20970
18 19 1 0
20971
19 2 1 0
20972
2 20 1 0
20973
20 21 2 0
20974
21 22 1 0
20975
22 23 2 0
20976
23 24 1 0
20977
23 25 1 0
20978
25 26 2 0
20979
26 20 1 0
20980
M END
20981
> <ID> (497)
20982
625
20983
20984
> <NAME> (497)
20985
haloperidol
20986
20987
> <SOL> (497)
20988
-4.43
20989
20990
> <SOL_classification> (497)
20991
(A) low
20992
20993
> <smiles> (497)
20994
OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3ccc(Cl)cc3
20995
20996
$$$$
20997
hexabarital
20998
RDKit 2D
20999
21000
17 18 0 0 0 0 0 0 0 0999 V2000
21001
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21002
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21003
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21004
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21005
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21006
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21007
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21008
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21009
-2.3238 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21010
-1.7726 -2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21011
-3.2433 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21012
-3.7231 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21013
-2.7322 -4.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21014
-1.2615 -4.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21015
-0.7817 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21016
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21017
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21018
1 2 1 0
21019
2 3 1 0
21020
3 4 2 0
21021
3 5 1 0
21022
5 6 1 0
21023
6 7 2 0
21024
6 8 1 0
21025
8 9 1 0
21026
8 10 1 0
21027
10 11 2 3
21028
11 12 1 0
21029
12 13 1 0
21030
13 14 1 0
21031
14 15 1 0
21032
15 10 1 0
21033
8 16 1 0
21034
16 2 1 0
21035
16 17 2 0
21036
M END
21037
> <ID> (498)
21038
627
21039
21040
> <NAME> (498)
21041
hexabarital
21042
21043
> <SOL> (498)
21044
-2.74
21045
21046
> <SOL_classification> (498)
21047
(B) medium
21048
21049
> <smiles> (498)
21050
CN2C(=O)NC(=O)C(C)(C1=CCCCC1)C2=O
21051
21052
$$$$
21053
DES
21054
RDKit 2D
21055
21056
20 21 0 0 0 0 0 0 0 0999 V2000
21057
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21058
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21059
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21060
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21061
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21062
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21063
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21064
-5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21065
-6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21066
-7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21067
-7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21068
-8.8378 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21069
-6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21070
-5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21071
-3.8933 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21072
-2.8522 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21073
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21074
-3.6472 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21075
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21076
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21077
1 2 1 0
21078
2 3 2 0
21079
3 4 1 0
21080
4 5 2 0
21081
5 6 1 0
21082
6 7 2 3
21083
7 8 1 0
21084
8 9 2 0
21085
9 10 1 0
21086
10 11 2 0
21087
11 12 1 0
21088
11 13 1 0
21089
8 14 1 0
21090
14 13 2 0
21091
7 15 1 0
21092
15 16 1 0
21093
6 17 1 0
21094
17 18 1 0
21095
5 19 1 0
21096
2 20 1 0
21097
20 19 2 0
21098
M END
21099
> <ID> (499)
21100
628
21101
21102
> <NAME> (499)
21103
DES
21104
21105
> <SOL> (499)
21106
-4.35
21107
21108
> <SOL_classification> (499)
21109
(A) low
21110
21111
> <smiles> (499)
21112
Oc(ccc(C(=C(c(ccc(O)c1)c1)CC)CC)c2)c2
21113
21114
$$$$
21115
chloramphenicol
21116
RDKit 2D
21117
21118
20 20 0 0 0 0 0 0 0 0999 V2000
21119
2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21120
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21121
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21122
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21123
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21124
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21125
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21126
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21127
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21128
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21129
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21130
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21131
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21132
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21133
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21134
1.2956 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21135
1.2952 -4.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21136
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21137
5.1877 -7.2109 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
21138
6.2297 -5.4127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
21139
1 2 2 0
21140
2 3 1 0
21141
3 4 1 0
21142
4 5 1 0
21143
5 6 1 0
21144
5 7 1 0
21145
7 8 2 0
21146
8 9 1 0
21147
9 10 2 0
21148
10 11 1 0
21149
11 12 1 0
21150
11 13 2 0
21151
10 14 1 0
21152
7 15 1 0
21153
15 14 2 0
21154
4 16 1 0
21155
16 17 1 0
21156
2 18 1 0
21157
18 19 1 0
21158
18 20 1 0
21159
M CHG 2 11 1 12 -1
21160
M END
21161
> <ID> (500)
21162
629
21163
21164
> <NAME> (500)
21165
chloramphenicol
21166
21167
> <SOL> (500)
21168
-2.11
21169
21170
> <SOL_classification> (500)
21171
(B) medium
21172
21173
> <smiles> (500)
21174
O=C(NC(C(O)c(ccc(N(=O)=O)c1)c1)CO)C(Cl)Cl
21175
21176
$$$$
21177
strychnine
21178
RDKit 2D
21179
21180
25 31 0 0 0 0 0 0 0 0999 V2000
21181
-0.5227 -3.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21182
0.0700 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21183
-0.5600 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21184
-2.1400 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21185
-2.1400 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21186
-0.5200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21187
0.1800 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21188
-0.7300 3.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21189
-2.0600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21190
2.2500 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21191
3.5800 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21192
2.2900 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21193
1.5300 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21194
2.2100 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21195
3.5200 -1.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21196
4.5500 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21197
4.5500 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21198
1.5700 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21199
-1.9300 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21200
-3.5700 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21201
-5.0000 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21202
-5.0000 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21203
-3.5700 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21204
0.0900 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21205
1.4700 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21206
1 2 2 0
21207
2 3 1 0
21208
3 4 1 0
21209
4 5 2 0
21210
5 6 1 0
21211
6 7 1 0
21212
7 8 1 0
21213
8 9 1 0
21214
8 10 1 0
21215
10 11 1 0
21216
11 12 1 0
21217
12 13 1 0
21218
13 14 1 0
21219
14 15 1 0
21220
15 16 1 0
21221
11 17 2 3
21222
17 16 1 0
21223
7 18 1 0
21224
18 12 1 0
21225
6 19 1 0
21226
19 9 1 0
21227
5 20 1 0
21228
20 21 2 0
21229
21 22 1 0
21230
4 23 1 0
21231
23 22 2 0
21232
3 24 1 0
21233
24 6 1 0
21234
24 13 1 0
21235
2 25 1 0
21236
25 14 1 0
21237
M END
21238
> <ID> (501)
21239
630
21240
21241
> <NAME> (501)
21242
strychnine
21243
21244
> <SOL> (501)
21245
-3.32
21246
21247
> <SOL_classification> (501)
21248
(A) low
21249
21250
> <smiles> (501)
21251
O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)ccc7)c7)C14)C5
21252
21253
$$$$
21254
barbital
21255
RDKit 2D
21256
21257
13 13 0 0 0 0 0 0 0 0999 V2000
21258
2.5630 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21259
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21260
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21261
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21262
2.3015 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21263
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21264
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21265
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21266
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21267
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21268
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21269
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21270
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21271
1 2 1 0
21272
2 3 1 0
21273
3 4 1 0
21274
4 5 1 0
21275
3 6 1 0
21276
6 7 2 0
21277
6 8 1 0
21278
8 9 1 0
21279
9 10 2 0
21280
9 11 1 0
21281
11 12 1 0
21282
12 3 1 0
21283
12 13 2 0
21284
M END
21285
> <ID> (502)
21286
632
21287
21288
> <NAME> (502)
21289
barbital
21290
21291
> <SOL> (502)
21292
-1.39
21293
21294
> <SOL_classification> (502)
21295
(B) medium
21296
21297
> <smiles> (502)
21298
CCC1(CC)C(=O)NC(=O)NC1=O
21299
21300
$$$$
21301
meprobamate
21302
RDKit 2D
21303
21304
15 14 0 0 0 0 0 0 0 0999 V2000
21305
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21306
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21307
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21308
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21309
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21310
5.2000 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21311
3.9007 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21312
3.9007 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21313
5.2000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21314
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21315
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21316
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21317
10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21318
9.0999 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21319
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21320
1 2 2 0
21321
2 3 1 0
21322
3 4 1 0
21323
4 5 1 0
21324
5 6 1 0
21325
6 7 1 0
21326
7 8 1 0
21327
5 9 1 0
21328
5 10 1 0
21329
10 11 1 0
21330
11 12 1 0
21331
12 13 2 0
21332
12 14 1 0
21333
2 15 1 0
21334
M END
21335
> <ID> (503)
21336
633
21337
21338
> <NAME> (503)
21339
meprobamate
21340
21341
> <SOL> (503)
21342
-1.67
21343
21344
> <SOL_classification> (503)
21345
(B) medium
21346
21347
> <smiles> (503)
21348
O=C(OCC(CCC)(C)COC(=O)N)N
21349
21350
$$$$
21351
sulfamethazine
21352
RDKit 2D
21353
21354
19 20 0 0 0 0 0 0 0 0999 V2000
21355
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21356
2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21357
1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21358
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21359
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21360
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21361
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21362
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21363
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21364
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21365
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21366
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21367
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21368
3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21369
5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21370
6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21371
7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21372
6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21373
5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21374
1 2 2 0
21375
2 3 2 0
21376
2 4 1 0
21377
4 5 1 0
21378
5 6 2 0
21379
6 7 1 0
21380
7 8 2 0
21381
8 9 1 0
21382
9 10 1 0
21383
7 11 1 0
21384
5 12 1 0
21385
12 9 2 0
21386
2 13 1 0
21387
13 14 2 0
21388
14 15 1 0
21389
15 16 2 0
21390
16 17 1 0
21391
16 18 1 0
21392
13 19 1 0
21393
19 18 2 0
21394
M END
21395
> <ID> (504)
21396
634
21397
21398
> <NAME> (504)
21399
sulfamethazine
21400
21401
> <SOL> (504)
21402
-2.27
21403
21404
> <SOL_classification> (504)
21405
(B) medium
21406
21407
> <smiles> (504)
21408
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2
21409
21410
$$$$
21411
aminopyrine
21412
RDKit 2D
21413
21414
17 18 0 0 0 0 0 0 0 0999 V2000
21415
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21416
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21417
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21418
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21419
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21420
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21421
0.0000 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21422
-1.2122 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21423
-2.3518 -3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21424
-0.7464 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21425
-1.6226 -6.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21426
-1.1312 -7.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21427
-2.8164 -6.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21428
0.7536 -5.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21429
1.4605 -6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21430
1.2149 -3.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21431
2.3533 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21432
1 2 2 0
21433
2 3 1 0
21434
3 4 2 0
21435
4 5 1 0
21436
5 6 2 0
21437
6 1 1 0
21438
6 7 1 0
21439
7 8 1 0
21440
8 9 2 0
21441
8 10 1 0
21442
10 11 1 0
21443
11 12 1 0
21444
11 13 1 0
21445
10 14 2 3
21446
14 15 1 0
21447
14 16 1 0
21448
16 7 1 0
21449
16 17 1 0
21450
M END
21451
> <ID> (505)
21452
635
21453
21454
> <NAME> (505)
21455
aminopyrine
21456
21457
> <SOL> (505)
21458
-0.63
21459
21460
> <SOL_classification> (505)
21461
(C) high
21462
21463
> <smiles> (505)
21464
c1ccccc1N2C(=O)C(N(C)C)=C(C)N2C
21465
21466
$$$$
21467
promazine
21468
RDKit 2D
21469
21470
20 22 0 0 0 0 0 0 0 0999 V2000
21471
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21472
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21473
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21474
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21475
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21476
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21477
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21478
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21479
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21480
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21481
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21482
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21483
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21484
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21485
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21486
-2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21487
-2.5762 7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21488
-3.6227 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21489
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21490
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21491
1 2 2 0
21492
2 3 1 0
21493
3 4 2 0
21494
4 5 1 0
21495
5 6 1 0
21496
6 7 2 0
21497
7 8 1 0
21498
8 9 2 0
21499
9 10 1 0
21500
10 11 2 0
21501
11 6 1 0
21502
11 12 1 0
21503
12 13 1 0
21504
13 14 1 0
21505
14 15 1 0
21506
15 16 1 0
21507
16 17 1 0
21508
16 18 1 0
21509
12 19 1 0
21510
19 4 1 0
21511
19 20 2 0
21512
20 1 1 0
21513
M END
21514
> <ID> (506)
21515
637
21516
21517
> <NAME> (506)
21518
promazine
21519
21520
> <SOL> (506)
21521
-4.3
21522
21523
> <SOL_classification> (506)
21524
(A) low
21525
21526
> <smiles> (506)
21527
c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
21528
21529
$$$$
21530
hydrochlorthiazide
21531
RDKit 2D
21532
21533
17 18 0 0 0 0 0 0 0 0999 V2000
21534
-4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21535
-3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21536
-3.9101 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21537
-4.9495 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21538
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21539
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21540
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21541
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21542
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21543
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21544
2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21545
1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21546
0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21547
2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21548
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21549
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
21550
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21551
1 2 2 0
21552
2 3 2 0
21553
2 4 1 0
21554
2 5 1 0
21555
5 6 2 0
21556
6 7 1 0
21557
7 8 2 0
21558
8 9 1 0
21559
9 10 1 0
21560
10 11 1 0
21561
11 12 1 0
21562
12 13 2 0
21563
12 14 2 0
21564
8 15 1 0
21565
15 12 1 0
21566
6 16 1 0
21567
5 17 1 0
21568
17 15 2 0
21569
M END
21570
> <ID> (507)
21571
638
21572
21573
> <NAME> (507)
21574
hydrochlorthiazide
21575
21576
> <SOL> (507)
21577
-2.62
21578
21579
> <SOL_classification> (507)
21580
(B) medium
21581
21582
> <smiles> (507)
21583
O=S(=O)(N)c(c(cc(NCNS1(=O)=O)c12)Cl)c2
21584
21585
$$$$
21586
chlorothiazide
21587
RDKit 2D
21588
21589
17 18 0 0 0 0 0 0 0 0999 V2000
21590
-3.9101 2.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21591
-3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21592
-4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21593
-4.9495 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21594
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21595
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21596
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
21597
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21598
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21599
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21600
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21601
2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21602
1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21603
0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21604
2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21605
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21606
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21607
1 2 1 0
21608
2 3 2 0
21609
2 4 2 0
21610
2 5 1 0
21611
5 6 2 0
21612
6 7 1 0
21613
6 8 1 0
21614
8 9 2 0
21615
9 10 1 0
21616
10 11 2 3
21617
11 12 1 0
21618
12 13 1 0
21619
13 14 2 0
21620
13 15 2 0
21621
13 16 1 0
21622
16 9 1 0
21623
16 17 2 0
21624
17 5 1 0
21625
M END
21626
> <ID> (508)
21627
639
21628
21629
> <NAME> (508)
21630
chlorothiazide
21631
21632
> <SOL> (508)
21633
-3.05
21634
21635
> <SOL_classification> (508)
21636
(A) low
21637
21638
> <smiles> (508)
21639
NS(=O)(=O)c1c(Cl)cc2N=CNS(=O)(=O)c2c1
21640
21641
$$$$
21642
procaine
21643
RDKit 2D
21644
21645
17 17 0 0 0 0 0 0 0 0999 V2000
21646
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21647
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21648
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21649
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21650
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21651
5.1894 -6.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21652
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21653
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21654
6.4920 -5.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21655
7.5293 -5.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21656
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21657
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21658
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21659
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21660
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21661
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21662
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21663
1 2 2 0
21664
2 3 1 0
21665
3 4 1 0
21666
4 5 1 0
21667
5 6 1 0
21668
6 7 1 0
21669
7 8 1 0
21670
6 9 1 0
21671
9 10 1 0
21672
2 11 1 0
21673
11 12 2 0
21674
12 13 1 0
21675
13 14 2 0
21676
14 15 1 0
21677
14 16 1 0
21678
11 17 1 0
21679
17 16 2 0
21680
M END
21681
> <ID> (509)
21682
640
21683
21684
> <NAME> (509)
21685
procaine
21686
21687
> <SOL> (509)
21688
-1.4
21689
21690
> <SOL_classification> (509)
21691
(B) medium
21692
21693
> <smiles> (509)
21694
O=C(OCCN(CC)CC)c(ccc(N)c1)c1
21695
21696
$$$$
21697
promethazine
21698
RDKit 2D
21699
21700
20 22 0 0 0 0 0 0 0 0999 V2000
21701
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21702
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21703
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21704
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21705
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21706
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21707
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21708
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21709
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21710
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21711
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21712
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21713
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21714
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21715
-2.3323 3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21716
-1.2846 5.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21717
-2.3211 5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21718
-0.2428 5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21719
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21720
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21721
1 2 2 0
21722
2 3 1 0
21723
3 4 2 0
21724
4 5 1 0
21725
5 6 1 0
21726
6 7 2 0
21727
7 8 1 0
21728
8 9 2 0
21729
9 10 1 0
21730
10 11 2 0
21731
11 6 1 0
21732
11 12 1 0
21733
12 13 1 0
21734
13 14 1 0
21735
14 15 1 0
21736
14 16 1 0
21737
16 17 1 0
21738
16 18 1 0
21739
12 19 1 0
21740
19 4 1 0
21741
19 20 2 0
21742
20 1 1 0
21743
M END
21744
> <ID> (510)
21745
642
21746
21747
> <NAME> (510)
21748
promethazine
21749
21750
> <SOL> (510)
21751
-4.26
21752
21753
> <SOL_classification> (510)
21754
(A) low
21755
21756
> <smiles> (510)
21757
c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
21758
21759
$$$$
21760
niridazole
21761
RDKit 2D
21762
21763
14 15 0 0 0 0 0 0 0 0999 V2000
21764
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21765
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21766
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21767
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21768
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21769
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21770
-1.6321 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21771
-3.1114 -2.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21772
-3.4619 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21773
-2.1831 -4.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21774
-1.0423 -3.6127 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21775
-2.0628 -6.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21776
-0.9791 -6.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21777
-3.0507 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21778
1 2 2 0
21779
2 3 1 0
21780
3 4 1 0
21781
4 5 1 0
21782
5 6 1 0
21783
6 2 1 0
21784
6 7 1 0
21785
7 8 2 0
21786
8 9 1 0
21787
9 10 2 0
21788
10 11 1 0
21789
11 7 1 0
21790
10 12 1 0
21791
12 13 1 0
21792
12 14 2 0
21793
M CHG 2 12 1 13 -1
21794
M END
21795
> <ID> (511)
21796
643
21797
21798
> <NAME> (511)
21799
niridazole
21800
21801
> <SOL> (511)
21802
-3.22
21803
21804
> <SOL_classification> (511)
21805
(A) low
21806
21807
> <smiles> (511)
21808
O=C1NCCN1c2ncc(s2)N(=O)=O
21809
21810
$$$$
21811
phenacetin
21812
RDKit 2D
21813
21814
13 13 0 0 0 0 0 0 0 0999 V2000
21815
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21816
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21817
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21818
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21819
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21820
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21821
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21822
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21823
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21824
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21825
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21826
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21827
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21828
1 2 1 0
21829
2 3 2 0
21830
2 4 1 0
21831
4 5 1 0
21832
5 6 2 0
21833
6 7 1 0
21834
7 8 2 0
21835
8 9 1 0
21836
9 10 1 0
21837
10 11 1 0
21838
8 12 1 0
21839
12 13 2 0
21840
13 5 1 0
21841
M END
21842
> <ID> (512)
21843
644
21844
21845
> <NAME> (512)
21846
phenacetin
21847
21848
> <SOL> (512)
21849
-2.37
21850
21851
> <SOL_classification> (512)
21852
(B) medium
21853
21854
> <smiles> (512)
21855
CC(=O)Nc1ccc(OCC)cc1
21856
21857
$$$$
21858
sulfanilamide
21859
RDKit 2D
21860
21861
11 11 0 0 0 0 0 0 0 0999 V2000
21862
3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21863
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21864
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21865
3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21866
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21867
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21868
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21869
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21870
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21871
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21872
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21873
1 2 2 0
21874
2 3 2 0
21875
2 4 1 0
21876
2 5 1 0
21877
5 6 2 0
21878
6 7 1 0
21879
7 8 2 0
21880
8 9 1 0
21881
8 10 1 0
21882
5 11 1 0
21883
11 10 2 0
21884
M END
21885
> <ID> (513)
21886
645
21887
21888
> <NAME> (513)
21889
sulfanilamide
21890
21891
> <SOL> (513)
21892
-1.36
21893
21894
> <SOL_classification> (513)
21895
(B) medium
21896
21897
> <smiles> (513)
21898
O=S(=O)(N)c(ccc(N)c1)c1
21899
21900
$$$$
21901
fluphenazine
21902
RDKit 2D
21903
21904
30 33 0 0 0 0 0 0 0 0999 V2000
21905
8.8927 8.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21906
7.8467 7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21907
6.5551 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21908
5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21909
3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21910
2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21911
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21912
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21913
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21914
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21915
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21916
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21917
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21918
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21919
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21920
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21921
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21922
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21923
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21924
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21925
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21926
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21927
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21928
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21929
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21930
6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
21931
5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
21932
6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
21933
3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21934
5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21935
1 2 1 0
21936
2 3 1 0
21937
3 4 1 0
21938
4 5 1 0
21939
5 6 1 0
21940
6 7 1 0
21941
7 8 1 0
21942
8 9 1 0
21943
9 10 1 0
21944
10 11 1 0
21945
11 12 1 0
21946
12 13 2 0
21947
13 14 1 0
21948
14 15 2 0
21949
15 16 1 0
21950
16 17 2 0
21951
17 12 1 0
21952
17 18 1 0
21953
18 19 1 0
21954
19 20 2 0
21955
20 21 1 0
21956
21 22 2 0
21957
22 23 1 0
21958
23 24 2 0
21959
24 11 1 0
21960
24 19 1 0
21961
22 25 1 0
21962
25 26 1 0
21963
25 27 1 0
21964
25 28 1 0
21965
7 29 1 0
21966
29 30 1 0
21967
30 4 1 0
21968
M END
21969
> <ID> (514)
21970
647
21971
21972
> <NAME> (514)
21973
fluphenazine
21974
21975
> <SOL> (514)
21976
-4.15
21977
21978
> <SOL_classification> (514)
21979
(A) low
21980
21981
> <smiles> (514)
21982
OCCN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4
21983
21984
$$$$
21985
tubercidin
21986
RDKit 2D
21987
21988
19 21 0 0 0 0 0 0 0 0999 V2000
21989
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21990
-1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21991
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21992
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21993
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21994
-0.9991 -2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21995
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21996
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21997
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21998
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21999
2.1749 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22000
3.6243 2.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22001
3.7308 4.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22002
5.0039 5.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22003
6.0620 4.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22004
2.3406 5.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22005
2.0517 6.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22006
1.3751 3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22007
0.1776 3.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22008
1 2 2 0
22009
2 3 1 0
22010
3 4 2 0
22011
4 5 1 0
22012
5 6 1 0
22013
5 7 2 0
22014
7 1 1 0
22015
7 8 1 0
22016
8 9 2 0
22017
9 10 1 0
22018
10 1 1 0
22019
10 11 1 0
22020
11 12 1 0
22021
12 13 1 0
22022
13 14 1 0
22023
14 15 1 0
22024
13 16 1 0
22025
16 17 1 0
22026
16 18 1 0
22027
18 11 1 0
22028
18 19 1 0
22029
M END
22030
> <ID> (515)
22031
648
22032
22033
> <NAME> (515)
22034
tubercidin
22035
22036
> <SOL> (515)
22037
-1.95
22038
22039
> <SOL_classification> (515)
22040
(B) medium
22041
22042
> <smiles> (515)
22043
c12ncnc(N)c1ccn2C3OC(CO)C(O)C3(O)
22044
22045
$$$$
22046
sulfathiozole
22047
RDKit 2D
22048
22049
16 17 0 0 0 0 0 0 0 0999 V2000
22050
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22051
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22052
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22053
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22054
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22055
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22056
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22057
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22058
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22059
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22060
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22061
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22062
-2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22063
-2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22064
-0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22065
-0.0840 -6.1102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22066
1 2 2 0
22067
2 3 1 0
22068
3 4 1 0
22069
3 5 2 0
22070
5 6 1 0
22071
6 7 2 0
22072
7 1 1 0
22073
7 8 1 0
22074
8 9 2 0
22075
8 10 2 0
22076
8 11 1 0
22077
11 12 1 0
22078
12 13 2 0
22079
13 14 1 0
22080
14 15 2 0
22081
15 16 1 0
22082
16 12 1 0
22083
M END
22084
> <ID> (516)
22085
649
22086
22087
> <NAME> (516)
22088
sulfathiozole
22089
22090
> <SOL> (516)
22091
-2.43
22092
22093
> <SOL_classification> (516)
22094
(B) medium
22095
22096
> <smiles> (516)
22097
c1cc(N)ccc1S(=O)(=O)Nc2nccs2
22098
22099
$$$$
22100
pentobarbital
22101
RDKit 2D
22102
22103
16 16 0 0 0 0 0 0 0 0999 V2000
22104
0.5488 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22105
1.3198 -4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22106
0.8068 -3.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22107
1.7710 -2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22108
2.9528 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22109
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22110
2.5629 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22111
3.6026 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22112
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22113
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22114
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22115
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22116
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22117
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22118
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22119
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22120
1 2 1 0
22121
2 3 1 0
22122
3 4 1 0
22123
4 5 1 0
22124
4 6 1 0
22125
6 7 1 0
22126
7 8 1 0
22127
6 9 1 0
22128
9 10 2 0
22129
9 11 1 0
22130
11 12 1 0
22131
12 13 2 0
22132
12 14 1 0
22133
14 15 1 0
22134
15 6 1 0
22135
15 16 2 0
22136
M END
22137
> <ID> (517)
22138
650
22139
22140
> <NAME> (517)
22141
pentobarbital
22142
22143
> <SOL> (517)
22144
-2.52
22145
22146
> <SOL_classification> (517)
22147
(B) medium
22148
22149
> <smiles> (517)
22150
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
22151
22152
$$$$
22153
aprobarbital
22154
RDKit 2D
22155
22156
15 15 0 0 0 0 0 0 0 0999 V2000
22157
2.9529 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22158
1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22159
0.9995 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22160
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22161
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22162
3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22163
4.9065 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22164
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22165
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22166
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22167
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22168
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22169
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22170
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22171
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22172
1 2 1 0
22173
2 3 1 0
22174
2 4 1 0
22175
4 5 1 0
22176
5 6 1 0
22177
6 7 2 0
22178
4 8 1 0
22179
8 9 2 0
22180
8 10 1 0
22181
10 11 1 0
22182
11 12 2 0
22183
11 13 1 0
22184
13 14 1 0
22185
14 4 1 0
22186
14 15 2 0
22187
M END
22188
> <ID> (518)
22189
652
22190
22191
> <NAME> (518)
22192
aprobarbital
22193
22194
> <SOL> (518)
22195
-1.71
22196
22197
> <SOL_classification> (518)
22198
(B) medium
22199
22200
> <smiles> (518)
22201
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
22202
22203
$$$$
22204
thiamylal
22205
RDKit 2D
22206
22207
17 17 0 0 0 0 0 0 0 0999 V2000
22208
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22209
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22210
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22211
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22212
0.0000 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22213
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22214
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22215
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22216
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22217
-1.3002 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22218
-1.3013 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22219
-2.3406 -4.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22220
1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22221
2.3083 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22222
1.3745 -3.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22223
0.1141 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22224
0.1737 -5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22225
1 2 2 0
22226
2 3 1 0
22227
3 4 1 0
22228
4 5 2 0
22229
4 6 1 0
22230
6 7 1 0
22231
7 8 2 0
22232
7 9 1 0
22233
9 2 1 0
22234
9 10 1 0
22235
10 11 1 0
22236
11 12 2 0
22237
9 13 1 0
22238
13 14 1 0
22239
13 15 1 0
22240
15 16 1 0
22241
16 17 1 0
22242
M END
22243
> <ID> (519)
22244
653
22245
22246
> <NAME> (519)
22247
thiamylal
22248
22249
> <SOL> (519)
22250
-3.46
22251
22252
> <SOL_classification> (519)
22253
(A) low
22254
22255
> <smiles> (519)
22256
O=C1NC(=S)NC(=O)C1(CC=C)C(C)CCC
22257
22258
$$$$
22259
5-butyl-5-ethylbarbituric_acid
22260
RDKit 2D
22261
22262
15 15 0 0 0 0 0 0 0 0999 V2000
22263
6.2271 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22264
5.1593 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22265
3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22266
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22267
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22268
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22269
2.3015 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22270
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22271
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22272
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22273
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22274
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22275
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22276
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22277
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22278
1 2 1 0
22279
2 3 1 0
22280
3 4 1 0
22281
4 5 1 0
22282
5 6 1 0
22283
6 7 1 0
22284
5 8 1 0
22285
8 9 2 0
22286
8 10 1 0
22287
10 11 1 0
22288
11 12 2 0
22289
11 13 1 0
22290
13 14 1 0
22291
14 5 1 0
22292
14 15 2 0
22293
M END
22294
> <ID> (520)
22295
654
22296
22297
> <NAME> (520)
22298
5-butyl-5-ethylbarbituric_acid
22299
22300
> <SOL> (520)
22301
-1.64
22302
22303
> <SOL_classification> (520)
22304
(B) medium
22305
22306
> <smiles> (520)
22307
CCCCC1(CC)C(=O)NC(=O)NC1=O
22308
22309
$$$$
22310
carbromal
22311
RDKit 2D
22312
22313
12 11 0 0 0 0 0 0 0 0999 V2000
22314
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22315
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22316
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22317
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22318
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22319
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22320
6.2391 -0.6002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
22321
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22322
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22323
5.2000 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22324
4.1611 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22325
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22326
1 2 2 0
22327
2 3 1 0
22328
3 4 1 0
22329
4 5 2 0
22330
4 6 1 0
22331
6 7 1 0
22332
6 8 1 0
22333
8 9 1 0
22334
6 10 1 0
22335
10 11 1 0
22336
2 12 1 0
22337
M END
22338
> <ID> (521)
22339
655
22340
22341
> <NAME> (521)
22342
carbromal
22343
22344
> <SOL> (521)
22345
-2.68
22346
22347
> <SOL_classification> (521)
22348
(B) medium
22349
22350
> <smiles> (521)
22351
O=C(NC(=O)C(Br)(CC)CC)N
22352
22353
$$$$
22354
phthalimide
22355
RDKit 2D
22356
22357
11 12 0 0 0 0 0 0 0 0999 V2000
22358
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22359
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22360
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22361
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22362
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22363
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22364
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22365
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22366
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22367
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22368
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22369
1 2 2 0
22370
2 3 1 0
22371
3 4 1 0
22372
4 5 2 0
22373
4 6 1 0
22374
6 7 2 0
22375
7 8 1 0
22376
8 9 2 0
22377
9 10 1 0
22378
2 11 1 0
22379
11 6 1 0
22380
11 10 2 0
22381
M END
22382
> <ID> (522)
22383
658
22384
22385
> <NAME> (522)
22386
phthalimide
22387
22388
> <SOL> (522)
22389
-2.61
22390
22391
> <SOL_classification> (522)
22392
(B) medium
22393
22394
> <smiles> (522)
22395
O=C(NC(=O)c1cccc2)c12
22396
22397
$$$$
22398
coumarin
22399
RDKit 2D
22400
22401
11 12 0 0 0 0 0 0 0 0999 V2000
22402
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22403
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22404
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22405
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22406
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22407
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22408
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22409
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22410
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22411
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22412
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22413
1 2 2 0
22414
2 3 1 0
22415
3 4 1 0
22416
4 5 1 0
22417
5 6 2 0
22418
5 7 1 0
22419
7 8 2 3
22420
8 9 1 0
22421
9 3 2 0
22422
9 10 1 0
22423
10 11 2 0
22424
11 1 1 0
22425
M END
22426
> <ID> (523)
22427
659
22428
22429
> <NAME> (523)
22430
coumarin
22431
22432
> <SOL> (523)
22433
-1.89
22434
22435
> <SOL_classification> (523)
22436
(B) medium
22437
22438
> <smiles> (523)
22439
c1cc2OC(=O)C=Cc2cc1
22440
22441
$$$$
22442
sulfaethidole
22443
RDKit 2D
22444
22445
18 19 0 0 0 0 0 0 0 0999 V2000
22446
8.2292 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22447
7.7450 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22448
6.2556 -4.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22449
5.5083 -5.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22450
4.0404 -5.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22451
3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22452
2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22453
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22454
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22455
3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22456
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22457
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22458
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22459
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22460
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22461
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22462
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22463
5.2496 -3.1278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22464
1 2 1 0
22465
2 3 1 0
22466
3 4 2 0
22467
4 5 1 0
22468
5 6 2 0
22469
6 7 1 0
22470
7 8 1 0
22471
8 9 2 0
22472
8 10 2 0
22473
8 11 1 0
22474
11 12 2 0
22475
12 13 1 0
22476
13 14 2 0
22477
14 15 1 0
22478
14 16 1 0
22479
16 17 2 0
22480
17 11 1 0
22481
6 18 1 0
22482
18 3 1 0
22483
M END
22484
> <ID> (524)
22485
660
22486
22487
> <NAME> (524)
22488
sulfaethidole
22489
22490
> <SOL> (524)
22491
-1.94
22492
22493
> <SOL_classification> (524)
22494
(B) medium
22495
22496
> <smiles> (524)
22497
CCc2nnc(NS(=O)(=O)c1ccc(N)cc1)s2
22498
22499
$$$$
22500
eugenol
22501
RDKit 2D
22502
22503
12 12 0 0 0 0 0 0 0 0999 V2000
22504
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22505
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22506
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22507
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22508
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22509
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22510
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22511
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22512
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22513
-3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22514
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22515
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22516
1 2 1 0
22517
2 3 2 0
22518
3 4 1 0
22519
3 5 1 0
22520
5 6 2 0
22521
6 7 1 0
22522
7 8 1 0
22523
8 9 1 0
22524
9 10 2 0
22525
2 11 1 0
22526
11 7 2 0
22527
1 12 1 0
22528
M END
22529
> <ID> (525)
22530
661
22531
22532
> <NAME> (525)
22533
eugenol
22534
22535
> <SOL> (525)
22536
-1.56
22537
22538
> <SOL_classification> (525)
22539
(B) medium
22540
22541
> <smiles> (525)
22542
O(c(c(O)ccc1CC=C)c1)C
22543
22544
$$$$
22545
phenallymal
22546
RDKit 2D
22547
22548
18 19 0 0 0 0 0 0 0 0999 V2000
22549
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22550
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22551
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22552
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22553
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22554
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22555
0.5160 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22556
1.9944 -3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22557
2.9582 -2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22558
4.1402 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22559
-0.9349 -2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22560
-1.3334 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22561
-1.8971 -3.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22562
-1.3818 -5.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22563
-2.1516 -6.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22564
0.0959 -5.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22565
1.0582 -4.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22566
2.2427 -4.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22567
1 2 2 0
22568
2 3 1 0
22569
3 4 2 0
22570
4 5 1 0
22571
5 6 2 0
22572
6 1 1 0
22573
6 7 1 0
22574
7 8 1 0
22575
8 9 1 0
22576
9 10 2 0
22577
7 11 1 0
22578
11 12 2 0
22579
11 13 1 0
22580
13 14 1 0
22581
14 15 2 0
22582
14 16 1 0
22583
16 17 1 0
22584
17 7 1 0
22585
17 18 2 0
22586
M END
22587
> <ID> (526)
22588
663
22589
22590
> <NAME> (526)
22591
phenallymal
22592
22593
> <SOL> (526)
22594
-2.18
22595
22596
> <SOL_classification> (526)
22597
(B) medium
22598
22599
> <smiles> (526)
22600
c1ccccc1C2(CC=C)C(=O)NC(=O)NC2=O
22601
22602
$$$$
22603
trifluoperazine
22604
RDKit 2D
22605
22606
28 31 0 0 0 0 0 0 0 0999 V2000
22607
6.2917 8.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22608
5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22609
3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22610
2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22611
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22612
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22613
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22614
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22615
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22616
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22617
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22618
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22619
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22620
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22621
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22622
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22623
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22624
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22625
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22626
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22627
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22628
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22629
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22630
6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
22631
5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
22632
6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
22633
3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22634
5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22635
1 2 1 0
22636
2 3 1 0
22637
3 4 1 0
22638
4 5 1 0
22639
5 6 1 0
22640
6 7 1 0
22641
7 8 1 0
22642
8 9 1 0
22643
9 10 1 0
22644
10 11 2 0
22645
11 12 1 0
22646
12 13 2 0
22647
13 14 1 0
22648
14 15 2 0
22649
15 10 1 0
22650
15 16 1 0
22651
16 17 1 0
22652
17 18 2 0
22653
18 19 1 0
22654
19 20 2 0
22655
20 21 1 0
22656
21 22 2 0
22657
22 9 1 0
22658
22 17 1 0
22659
20 23 1 0
22660
23 24 1 0
22661
23 25 1 0
22662
23 26 1 0
22663
5 27 1 0
22664
27 28 1 0
22665
28 2 1 0
22666
M END
22667
> <ID> (527)
22668
664
22669
22670
> <NAME> (527)
22671
trifluoperazine
22672
22673
> <SOL> (527)
22674
-4.52
22675
22676
> <SOL_classification> (527)
22677
(A) low
22678
22679
> <smiles> (527)
22680
CN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4
22681
22682
$$$$
22683
sulfadimethoxine
22684
RDKit 2D
22685
22686
21 22 0 0 0 0 0 0 0 0999 V2000
22687
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22688
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22689
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22690
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22691
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22692
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22693
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22694
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22695
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22696
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22697
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22698
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22699
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22700
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22701
-3.8904 -8.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22702
-3.8862 -9.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22703
-1.2931 -8.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22704
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22705
1.3072 -8.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22706
2.3443 -7.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22707
0.0013 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22708
1 2 2 0
22709
2 3 1 0
22710
3 4 1 0
22711
3 5 2 0
22712
5 6 1 0
22713
6 7 2 0
22714
7 1 1 0
22715
7 8 1 0
22716
8 9 2 0
22717
8 10 2 0
22718
8 11 1 0
22719
11 12 1 0
22720
12 13 2 0
22721
13 14 1 0
22722
14 15 1 0
22723
15 16 1 0
22724
14 17 2 0
22725
17 18 1 0
22726
18 19 1 0
22727
19 20 1 0
22728
18 21 2 0
22729
21 12 1 0
22730
M END
22731
> <ID> (528)
22732
665
22733
22734
> <NAME> (528)
22735
sulfadimethoxine
22736
22737
> <SOL> (528)
22738
-2.96
22739
22740
> <SOL_classification> (528)
22741
(B) medium
22742
22743
> <smiles> (528)
22744
c1cc(N)ccc1S(=O)(=O)Nc2nc(OC)nc(OC)c2
22745
22746
$$$$
22747
primidone
22748
RDKit 2D
22749
22750
16 17 0 0 0 0 0 0 0 0999 V2000
22751
3.1611 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22752
2.7502 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22753
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22754
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22755
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22756
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22757
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22758
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22759
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22760
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22761
1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22762
3.2417 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22763
3.7200 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22764
2.7279 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22765
1.2576 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22766
0.7792 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22767
1 2 1 0
22768
2 3 1 0
22769
3 4 1 0
22770
4 5 2 0
22771
4 6 1 0
22772
6 7 1 0
22773
7 8 1 0
22774
8 9 1 0
22775
9 3 1 0
22776
9 10 2 0
22777
3 11 1 0
22778
11 12 2 0
22779
12 13 1 0
22780
13 14 2 0
22781
14 15 1 0
22782
15 16 2 0
22783
16 11 1 0
22784
M END
22785
> <ID> (529)
22786
666
22787
22788
> <NAME> (529)
22789
primidone
22790
22791
> <SOL> (529)
22792
-2.64
22793
22794
> <SOL_classification> (529)
22795
(B) medium
22796
22797
> <smiles> (529)
22798
CCC1(C(=O)NCNC1=O)c2ccccc2
22799
22800
$$$$
22801
oxyphenbutazone
22802
RDKit 2D
22803
22804
24 26 0 0 0 0 0 0 0 0999 V2000
22805
3.8167 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22806
4.5250 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22807
3.9195 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22808
4.8054 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22809
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22810
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22811
6.1467 -1.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22812
3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22813
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22814
2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22815
1.8365 -3.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22816
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22817
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22818
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22819
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22820
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22821
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22822
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22823
4.2567 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22824
3.2235 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22825
3.6446 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22826
5.1019 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22827
6.1382 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22828
5.7171 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22829
1 2 1 0
22830
2 3 1 0
22831
3 4 1 0
22832
4 5 1 0
22833
5 6 1 0
22834
6 7 2 0
22835
6 8 1 0
22836
8 9 1 0
22837
9 10 1 0
22838
10 5 1 0
22839
10 11 2 0
22840
9 12 1 0
22841
12 13 2 0
22842
13 14 1 0
22843
14 15 2 0
22844
15 16 1 0
22845
15 17 1 0
22846
17 18 2 0
22847
18 12 1 0
22848
8 19 1 0
22849
19 20 2 0
22850
20 21 1 0
22851
21 22 2 0
22852
22 23 1 0
22853
23 24 2 0
22854
24 19 1 0
22855
M END
22856
> <ID> (530)
22857
668
22858
22859
> <NAME> (530)
22860
oxyphenbutazone
22861
22862
> <SOL> (530)
22863
-3.73
22864
22865
> <SOL_classification> (530)
22866
(A) low
22867
22868
> <smiles> (530)
22869
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
22870
22871
$$$$
22872
trichlormethiazide
22873
RDKit 2D
22874
22875
20 21 0 0 0 0 0 0 0 0999 V2000
22876
-4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22877
-3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22878
-3.9101 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22879
-4.9495 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22880
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22881
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22882
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22883
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22884
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22885
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22886
2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22887
1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22888
0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22889
2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22890
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22891
4.9326 -0.8949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
22892
3.8963 -2.6964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
22893
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22894
-3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
22895
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22896
1 2 2 0
22897
2 3 2 0
22898
2 4 1 0
22899
2 5 1 0
22900
5 6 2 0
22901
6 7 1 0
22902
7 8 2 0
22903
8 9 1 0
22904
9 10 1 0
22905
10 11 1 0
22906
11 12 1 0
22907
12 13 2 0
22908
12 14 2 0
22909
10 15 1 0
22910
15 16 1 0
22911
15 17 1 0
22912
8 18 1 0
22913
18 12 1 0
22914
6 19 1 0
22915
5 20 1 0
22916
20 18 2 0
22917
M END
22918
> <ID> (531)
22919
669
22920
22921
> <NAME> (531)
22922
trichlormethiazide
22923
22924
> <SOL> (531)
22925
-2.68
22926
22927
> <SOL_classification> (531)
22928
(B) medium
22929
22930
> <smiles> (531)
22931
O=S(=O)(N)c(c(cc(NC(NS1(=O)=O)C(Cl)Cl)c12)Cl)c2
22932
22933
$$$$
22934
lidocaine
22935
RDKit 2D
22936
22937
17 17 0 0 0 0 0 0 0 0999 V2000
22938
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22939
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22940
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22941
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22942
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22943
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22944
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22945
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22946
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22947
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22948
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22949
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22950
3.8912 -5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22951
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22952
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22953
2.5917 -6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22954
2.5913 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22955
1 2 2 0
22956
2 3 1 0
22957
3 4 1 0
22958
4 5 2 0
22959
5 6 1 0
22960
6 7 2 0
22961
7 8 1 0
22962
5 9 1 0
22963
4 10 1 0
22964
10 8 2 0
22965
10 11 1 0
22966
2 12 1 0
22967
12 13 1 0
22968
13 14 1 0
22969
14 15 1 0
22970
13 16 1 0
22971
16 17 1 0
22972
M END
22973
> <ID> (532)
22974
670
22975
22976
> <NAME> (532)
22977
lidocaine
22978
22979
> <SOL> (532)
22980
-1.76
22981
22982
> <SOL_classification> (532)
22983
(B) medium
22984
22985
> <smiles> (532)
22986
O=C(Nc(c(ccc1)C)c1C)CN(CC)CC
22987
22988
$$$$
22989
sulfanilacetamide
22990
RDKit 2D
22991
22992
14 14 0 0 0 0 0 0 0 0999 V2000
22993
6.2384 -0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22994
5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22995
3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22996
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22997
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22998
3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22999
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23000
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23001
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23002
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23003
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23004
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23005
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23006
5.1984 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23007
1 2 2 0
23008
2 3 1 0
23009
3 4 1 0
23010
4 5 2 0
23011
4 6 2 0
23012
4 7 1 0
23013
7 8 2 0
23014
8 9 1 0
23015
9 10 2 0
23016
10 11 1 0
23017
10 12 1 0
23018
7 13 1 0
23019
13 12 2 0
23020
2 14 1 0
23021
M END
23022
> <ID> (533)
23023
671
23024
23025
> <NAME> (533)
23026
sulfanilacetamide
23027
23028
> <SOL> (533)
23029
-1.23
23030
23031
> <SOL_classification> (533)
23032
(B) medium
23033
23034
> <smiles> (533)
23035
O=C(NS(=O)(=O)c(ccc(N)c1)c1)C
23036
23037
$$$$
23038
erythritol
23039
RDKit 2D
23040
23041
8 7 0 0 0 0 0 0 0 0999 V2000
23042
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23043
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23044
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23045
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23046
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23047
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23048
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23049
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23050
1 2 1 0
23051
2 3 1 0
23052
3 4 1 0
23053
3 5 1 0
23054
5 6 1 0
23055
5 7 1 0
23056
7 8 1 0
23057
M END
23058
> <ID> (534)
23059
673
23060
23061
> <NAME> (534)
23062
erythritol
23063
23064
> <SOL> (534)
23065
0.7
23066
23067
> <SOL_classification> (534)
23068
(C) high
23069
23070
> <smiles> (534)
23071
OCC(O)C(O)CO
23072
23073
$$$$
23074
ephedrine
23075
RDKit 2D
23076
23077
12 12 0 0 0 0 0 0 0 0999 V2000
23078
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23079
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23080
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23081
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23082
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23083
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23084
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23085
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23086
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23087
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23088
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23089
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23090
1 2 1 0
23091
2 3 1 0
23092
3 4 2 0
23093
4 5 1 0
23094
5 6 2 0
23095
6 7 1 0
23096
3 8 1 0
23097
8 7 2 0
23098
2 9 1 0
23099
9 10 1 0
23100
10 11 1 0
23101
9 12 1 0
23102
M END
23103
> <ID> (535)
23104
674
23105
23106
> <NAME> (535)
23107
ephedrine
23108
23109
> <SOL> (535)
23110
-0.42
23111
23112
> <SOL_classification> (535)
23113
(C) high
23114
23115
> <smiles> (535)
23116
OC(c(cccc1)c1)C(NC)C
23117
23118
$$$$
23119
allopurinol
23120
RDKit 2D
23121
23122
10 11 0 0 0 0 0 0 0 0999 V2000
23123
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23124
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23125
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23126
-0.9991 -2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23127
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23128
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23129
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23130
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23131
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23132
-1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23133
1 2 1 0
23134
2 3 2 0
23135
3 4 1 0
23136
3 5 1 0
23137
5 6 2 0
23138
6 7 1 0
23139
7 8 1 0
23140
8 9 2 0
23141
9 5 1 0
23142
9 10 1 0
23143
10 1 2 0
23144
M END
23145
> <ID> (536)
23146
675
23147
23148
> <NAME> (536)
23149
allopurinol
23150
23151
> <SOL> (536)
23152
-2.38
23153
23154
> <SOL_classification> (536)
23155
(B) medium
23156
23157
> <smiles> (536)
23158
c1nc(O)c2cnnc2n1
23159
23160
$$$$
23161
carbutamide
23162
RDKit 2D
23163
23164
18 18 0 0 0 0 0 0 0 0999 V2000
23165
5.1984 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23166
5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23167
6.4990 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23168
7.7988 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23169
9.0990 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23170
10.3987 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23171
11.4383 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23172
3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23173
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23174
3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23175
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23176
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23177
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23178
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23179
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23180
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23181
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23182
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23183
1 2 2 0
23184
2 3 1 0
23185
3 4 1 0
23186
4 5 1 0
23187
5 6 1 0
23188
6 7 1 0
23189
2 8 1 0
23190
8 9 1 0
23191
9 10 2 0
23192
9 11 2 0
23193
9 12 1 0
23194
12 13 2 0
23195
13 14 1 0
23196
14 15 2 0
23197
15 16 1 0
23198
15 17 1 0
23199
12 18 1 0
23200
18 17 2 0
23201
M END
23202
> <ID> (537)
23203
676
23204
23205
> <NAME> (537)
23206
carbutamide
23207
23208
> <SOL> (537)
23209
-2.18
23210
23211
> <SOL_classification> (537)
23212
(B) medium
23213
23214
> <smiles> (537)
23215
O=C(NCCCC)NS(=O)(=O)c(ccc(N)c1)c1
23216
23217
$$$$
23218
metoclopramide
23219
RDKit 2D
23220
23221
20 20 0 0 0 0 0 0 0 0999 V2000
23222
10.1394 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23223
9.0990 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23224
7.8003 -1.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23225
7.7998 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23226
6.7608 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23227
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23228
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23229
3.8990 -0.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23230
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23231
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23232
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23233
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23234
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23235
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23236
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23237
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23238
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23239
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23240
-0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23241
-1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23242
1 2 1 0
23243
2 3 1 0
23244
3 4 1 0
23245
4 5 1 0
23246
3 6 1 0
23247
6 7 1 0
23248
7 8 1 0
23249
8 9 1 0
23250
9 10 2 0
23251
9 11 1 0
23252
11 12 2 0
23253
12 13 1 0
23254
13 14 1 0
23255
13 15 2 0
23256
15 16 1 0
23257
15 17 1 0
23258
17 18 2 0
23259
18 11 1 0
23260
18 19 1 0
23261
19 20 1 0
23262
M END
23263
> <ID> (538)
23264
678
23265
23266
> <NAME> (538)
23267
metoclopramide
23268
23269
> <SOL> (538)
23270
-3.18
23271
23272
> <SOL_classification> (538)
23273
(A) low
23274
23275
> <smiles> (538)
23276
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
23277
23278
$$$$
23279
metronidazole
23280
RDKit 2D
23281
23282
12 12 0 0 0 0 0 0 0 0999 V2000
23283
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23284
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23285
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23286
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23287
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23288
-2.6375 0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23289
-2.8853 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23290
-3.5307 0.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23291
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23292
-1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23293
-1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23294
-1.7190 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23295
1 2 1 0
23296
2 3 2 0
23297
3 4 1 0
23298
4 5 2 0
23299
5 6 1 0
23300
6 7 1 0
23301
6 8 2 0
23302
5 9 1 0
23303
9 2 1 0
23304
9 10 1 0
23305
10 11 1 0
23306
11 12 1 0
23307
M CHG 2 6 1 7 -1
23308
M END
23309
> <ID> (539)
23310
679
23311
23312
> <NAME> (539)
23313
metronidazole
23314
23315
> <SOL> (539)
23316
-1.26
23317
23318
> <SOL_classification> (539)
23319
(B) medium
23320
23321
> <smiles> (539)
23322
Cc1ncc(N(=O)=O)n1CCO
23323
23324
$$$$
23325
ethoxyzolamide
23326
RDKit 2D
23327
23328
16 17 0 0 0 0 0 0 0 0999 V2000
23329
-4.6688 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23330
-3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23331
-3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23332
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23333
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23334
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23335
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23336
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23337
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23338
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23339
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23340
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23341
4.0872 0.0351 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23342
4.6750 1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23343
4.6997 -0.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23344
5.2871 0.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23345
1 2 1 0
23346
2 3 1 0
23347
3 4 1 0
23348
4 5 2 0
23349
5 6 1 0
23350
6 7 2 0
23351
7 8 1 0
23352
8 9 2 0
23353
9 10 1 0
23354
10 11 1 0
23355
11 7 1 0
23356
11 12 2 0
23357
12 4 1 0
23358
9 13 1 0
23359
13 14 1 0
23360
13 15 2 0
23361
13 16 2 0
23362
M END
23363
> <ID> (540)
23364
680
23365
23366
> <NAME> (540)
23367
ethoxyzolamide
23368
23369
> <SOL> (540)
23370
-3.81
23371
23372
> <SOL_classification> (540)
23373
(A) low
23374
23375
> <smiles> (540)
23376
CCOc2ccc1nc(sc1c2)S(N)(=O)=O
23377
23378
$$$$
23379
heptabarbital
23380
RDKit 2D
23381
23382
18 19 0 0 0 0 0 0 0 0999 V2000
23383
2.7734 -3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23384
3.5904 -2.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23385
3.1501 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23386
2.6820 0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23387
1.5093 0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23388
3.7040 1.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23389
5.1659 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23390
5.9835 2.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23391
5.6056 0.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23392
4.5836 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23393
4.9213 -2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23394
1.6583 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23395
0.8444 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23396
-0.6481 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23397
-1.6955 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23398
-1.5089 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23399
-0.2290 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23400
1.1805 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23401
1 2 1 0
23402
2 3 1 0
23403
3 4 1 0
23404
4 5 2 0
23405
4 6 1 0
23406
6 7 1 0
23407
7 8 2 0
23408
7 9 1 0
23409
9 10 1 0
23410
10 3 1 0
23411
10 11 2 0
23412
3 12 1 0
23413
12 13 2 3
23414
13 14 1 0
23415
14 15 1 0
23416
15 16 1 0
23417
16 17 1 0
23418
17 18 1 0
23419
18 12 1 0
23420
M END
23421
> <ID> (541)
23422
681
23423
23424
> <NAME> (541)
23425
heptabarbital
23426
23427
> <SOL> (541)
23428
-3
23429
23430
> <SOL_classification> (541)
23431
(A) low
23432
23433
> <smiles> (541)
23434
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2
23435
23436
$$$$
23437
eriodictyol
23438
RDKit 2D
23439
23440
21 23 0 0 0 0 0 0 0 0999 V2000
23441
-3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23442
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23443
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23444
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23445
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23446
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23447
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23448
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23449
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23450
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23451
3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23452
3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23453
5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23454
5.1972 4.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23455
6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23456
7.5333 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23457
6.4907 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23458
5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23459
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23460
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23461
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23462
1 2 1 0
23463
2 3 2 0
23464
3 4 1 0
23465
4 5 1 0
23466
4 6 2 0
23467
6 7 1 0
23468
7 8 2 0
23469
7 9 1 0
23470
9 10 1 0
23471
10 11 1 0
23472
11 12 2 0
23473
12 13 1 0
23474
13 14 1 0
23475
13 15 2 0
23476
15 16 1 0
23477
15 17 1 0
23478
17 18 2 0
23479
18 11 1 0
23480
10 19 1 0
23481
19 20 1 0
23482
20 6 1 0
23483
20 21 2 0
23484
21 2 1 0
23485
M END
23486
> <ID> (542)
23487
683
23488
23489
> <NAME> (542)
23490
eriodictyol
23491
23492
> <SOL> (542)
23493
-3.62
23494
23495
> <SOL_classification> (542)
23496
(A) low
23497
23498
> <smiles> (542)
23499
Oc1cc(O)c2C(=O)CC(c3cc(O)c(O)cc3)Oc2c1
23500
23501
$$$$
23502
sulfaperine
23503
RDKit 2D
23504
23505
18 19 0 0 0 0 0 0 0 0999 V2000
23506
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23507
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23508
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23509
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23510
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23511
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23512
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23513
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23514
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23515
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23516
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23517
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23518
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23519
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23520
-1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23521
-1.2907 -9.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23522
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23523
0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23524
1 2 2 0
23525
2 3 1 0
23526
3 4 1 0
23527
3 5 2 0
23528
5 6 1 0
23529
6 7 2 0
23530
7 1 1 0
23531
7 8 1 0
23532
8 9 2 0
23533
8 10 2 0
23534
8 11 1 0
23535
11 12 1 0
23536
12 13 2 0
23537
13 14 1 0
23538
14 15 2 0
23539
15 16 1 0
23540
15 17 1 0
23541
17 18 2 0
23542
18 12 1 0
23543
M END
23544
> <ID> (543)
23545
684
23546
23547
> <NAME> (543)
23548
sulfaperine
23549
23550
> <SOL> (543)
23551
-2.82
23552
23553
> <SOL_classification> (543)
23554
(B) medium
23555
23556
> <smiles> (543)
23557
c1cc(N)ccc1S(=O)(=O)Nc2ncc(C)cn2
23558
23559
$$$$
23560
sulfameter
23561
RDKit 2D
23562
23563
19 20 0 0 0 0 0 0 0 0999 V2000
23564
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23565
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23566
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23567
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23568
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23569
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23570
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23571
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23572
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23573
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23574
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23575
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23576
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23577
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23578
-1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23579
-1.2870 -9.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23580
-0.2457 -10.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23581
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23582
0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23583
1 2 2 0
23584
2 3 1 0
23585
3 4 1 0
23586
3 5 2 0
23587
5 6 1 0
23588
6 7 2 0
23589
7 1 1 0
23590
7 8 1 0
23591
8 9 2 0
23592
8 10 2 0
23593
8 11 1 0
23594
11 12 1 0
23595
12 13 2 0
23596
13 14 1 0
23597
14 15 2 0
23598
15 16 1 0
23599
16 17 1 0
23600
15 18 1 0
23601
18 19 2 0
23602
19 12 1 0
23603
M END
23604
> <ID> (544)
23605
685
23606
23607
> <NAME> (544)
23608
sulfameter
23609
23610
> <SOL> (544)
23611
-2.58
23612
23613
> <SOL_classification> (544)
23614
(B) medium
23615
23616
> <smiles> (544)
23617
c1cc(N)ccc1S(=O)(=O)Nc2ncc(OC)cn2
23618
23619
$$$$
23620
tolcyclamide
23621
RDKit 2D
23622
23623
20 21 0 0 0 0 0 0 0 0999 V2000
23624
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23625
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23626
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23627
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23628
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23629
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23630
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23631
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23632
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23633
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23634
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23635
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23636
-0.2598 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23637
-2.5985 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23638
-2.5985 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23639
-3.8960 -8.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23640
-3.8930 -9.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23641
-2.5924 -10.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23642
-1.2949 -9.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23643
-1.2979 -8.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23644
1 2 2 0
23645
2 3 1 0
23646
3 4 1 0
23647
3 5 2 0
23648
5 6 1 0
23649
6 7 2 0
23650
7 1 1 0
23651
7 8 1 0
23652
8 9 2 0
23653
8 10 2 0
23654
8 11 1 0
23655
11 12 1 0
23656
12 13 2 0
23657
12 14 1 0
23658
14 15 1 0
23659
15 16 1 0
23660
16 17 1 0
23661
17 18 1 0
23662
18 19 1 0
23663
19 20 1 0
23664
20 15 1 0
23665
M END
23666
> <ID> (545)
23667
686
23668
23669
> <NAME> (545)
23670
tolcyclamide
23671
23672
> <SOL> (545)
23673
-4.21
23674
23675
> <SOL_classification> (545)
23676
(A) low
23677
23678
> <smiles> (545)
23679
c1cc(C)ccc1S(=O)(=O)NC(=O)NC2CCCCC2
23680
23681
$$$$
23682
trimethoprim
23683
RDKit 2D
23684
23685
21 22 0 0 0 0 0 0 0 0999 V2000
23686
3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23687
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23688
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23689
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23690
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23691
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23692
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23693
-2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23694
-3.9021 3.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23695
-3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23696
-4.9486 5.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23697
-2.6108 5.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23698
-1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23699
-0.2721 5.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23700
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23701
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23702
-2.6003 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23703
-3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23704
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23705
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23706
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23707
1 2 1 0
23708
2 3 1 0
23709
3 4 2 0
23710
4 5 1 0
23711
5 6 1 0
23712
6 7 1 0
23713
7 8 2 0
23714
8 9 1 0
23715
9 10 2 0
23716
10 11 1 0
23717
10 12 1 0
23718
12 13 2 0
23719
13 7 1 0
23720
13 14 1 0
23721
5 15 2 0
23722
15 16 1 0
23723
16 17 1 0
23724
17 18 1 0
23725
16 19 2 0
23726
19 3 1 0
23727
19 20 1 0
23728
20 21 1 0
23729
M END
23730
> <ID> (546)
23731
688
23732
23733
> <NAME> (546)
23734
trimethoprim
23735
23736
> <SOL> (546)
23737
-2.86
23738
23739
> <SOL_classification> (546)
23740
(B) medium
23741
23742
> <smiles> (546)
23743
COc2cc(Cc1cnc(N)nc1N)cc(OC)c2OC
23744
23745
$$$$
23746
lorazepam
23747
RDKit 2D
23748
23749
21 23 0 0 0 0 0 0 0 0999 V2000
23750
4.1404 -0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23751
2.9404 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23752
2.2325 -1.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23753
0.7442 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23754
0.2177 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23755
1.1660 -4.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23756
0.6342 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23757
-0.8464 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23758
-1.7951 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23759
-1.2633 -3.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23760
-2.0223 -2.3686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23761
0.0000 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23762
-1.4884 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23763
-2.8315 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23764
-3.8685 -1.3662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23765
-2.8315 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23766
-1.4884 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23767
0.0000 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23768
0.7805 1.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23769
2.2507 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23770
2.9804 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23771
1 2 1 0
23772
2 3 1 0
23773
3 4 2 3
23774
4 5 1 0
23775
5 6 2 0
23776
6 7 1 0
23777
7 8 2 0
23778
8 9 1 0
23779
9 10 2 0
23780
10 5 1 0
23781
10 11 1 0
23782
4 12 1 0
23783
12 13 2 0
23784
13 14 1 0
23785
14 15 1 0
23786
14 16 2 0
23787
16 17 1 0
23788
17 18 2 0
23789
18 12 1 0
23790
18 19 1 0
23791
19 20 1 0
23792
20 2 1 0
23793
20 21 2 0
23794
M END
23795
> <ID> (547)
23796
689
23797
23798
> <NAME> (547)
23799
lorazepam
23800
23801
> <SOL> (547)
23802
-3.6
23803
23804
> <SOL_classification> (547)
23805
(A) low
23806
23807
> <smiles> (547)
23808
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
23809
23810
$$$$
23811
tolazamide
23812
RDKit 2D
23813
23814
21 22 0 0 0 0 0 0 0 0999 V2000
23815
11.0482 -5.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23816
9.8788 -4.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23817
8.8563 -6.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23818
7.3946 -5.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23819
6.9554 -4.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23820
7.9779 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23821
9.4396 -3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23822
5.4929 -3.9285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23823
4.6751 -4.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23824
4.3234 -3.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23825
5.0525 -2.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23826
3.5900 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23827
2.7723 -3.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23828
3.1497 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23829
1.6852 -0.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23830
1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23831
0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23832
-1.3515 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23833
-1.6852 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23834
-0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23835
0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23836
1 2 1 0
23837
2 3 2 0
23838
3 4 1 0
23839
4 5 2 0
23840
5 6 1 0
23841
6 7 2 0
23842
7 2 1 0
23843
5 8 1 0
23844
8 9 2 0
23845
8 10 2 0
23846
8 11 1 0
23847
11 12 1 0
23848
12 13 2 0
23849
12 14 1 0
23850
14 15 1 0
23851
15 16 1 0
23852
16 17 1 0
23853
17 18 1 0
23854
18 19 1 0
23855
19 20 1 0
23856
20 21 1 0
23857
21 15 1 0
23858
M END
23859
> <ID> (548)
23860
690
23861
23862
> <NAME> (548)
23863
tolazamide
23864
23865
> <SOL> (548)
23866
-3.68
23867
23868
> <SOL_classification> (548)
23869
(A) low
23870
23871
> <smiles> (548)
23872
Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2
23873
23874
$$$$
23875
nitrapyrin
23876
RDKit 2D
23877
23878
11 11 0 0 0 0 0 0 0 0999 V2000
23879
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23880
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23881
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23882
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23883
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23884
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23885
3.6384 0.9011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23886
2.5984 2.7004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23887
3.6377 2.1009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23888
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23889
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
23890
1 2 2 0
23891
2 3 1 0
23892
3 4 2 0
23893
4 5 1 0
23894
2 6 1 0
23895
6 7 1 0
23896
6 8 1 0
23897
6 9 1 0
23898
1 10 1 0
23899
10 5 2 0
23900
10 11 1 0
23901
M END
23902
> <ID> (549)
23903
691
23904
23905
> <NAME> (549)
23906
nitrapyrin
23907
23908
> <SOL> (549)
23909
-3.76
23910
23911
> <SOL_classification> (549)
23912
(A) low
23913
23914
> <smiles> (549)
23915
n(c(ccc1)C(Cl)(Cl)Cl)c1Cl
23916
23917
$$$$
23918
kasugamycin
23919
RDKit 2D
23920
23921
20 20 0 0 0 0 0 0 0 0999 V2000
23922
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23923
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23924
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23925
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23926
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23927
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23928
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23929
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23930
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23931
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23932
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23933
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23934
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23935
-1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23936
-3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23937
-3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23938
-4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23939
-3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23940
-2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23941
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23942
1 2 1 0
23943
2 3 1 0
23944
2 4 1 0
23945
4 5 2 0
23946
4 6 1 0
23947
6 7 1 0
23948
7 8 2 0
23949
8 9 1 0
23950
9 10 2 0
23951
10 11 1 0
23952
11 12 1 0
23953
12 13 1 0
23954
13 14 2 0
23955
13 15 1 0
23956
15 16 1 0
23957
16 17 1 0
23958
16 18 1 0
23959
16 19 1 0
23960
11 20 2 0
23961
20 7 1 0
23962
M END
23963
> <ID> (550)
23964
693
23965
23966
> <NAME> (550)
23967
kasugamycin
23968
23969
> <SOL> (550)
23970
-2.93
23971
23972
> <SOL_classification> (550)
23973
(B) medium
23974
23975
> <smiles> (550)
23976
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
23977
23978
$$$$
23979
flurbiprofen
23980
RDKit 2D
23981
23982
18 19 0 0 0 0 0 0 0 0999 V2000
23983
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23984
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23985
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23986
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23987
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23988
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23989
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23990
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23991
-2.3380 -3.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
23992
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23993
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23994
0.0102 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23995
-1.0270 -8.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23996
1.3123 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23997
1.3166 -9.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23998
2.3495 -7.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23999
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24000
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24001
1 2 2 0
24002
2 3 1 0
24003
3 4 2 0
24004
4 5 1 0
24005
5 6 2 0
24006
6 1 1 0
24007
6 7 1 0
24008
7 8 2 0
24009
8 9 1 0
24010
8 10 1 0
24011
10 11 2 0
24012
11 12 1 0
24013
12 13 1 0
24014
12 14 1 0
24015
14 15 2 0
24016
14 16 1 0
24017
11 17 1 0
24018
17 18 2 0
24019
18 7 1 0
24020
M END
24021
> <ID> (551)
24022
694
24023
24024
> <NAME> (551)
24025
flurbiprofen
24026
24027
> <SOL> (551)
24028
-4.49
24029
24030
> <SOL_classification> (551)
24031
(A) low
24032
24033
> <smiles> (551)
24034
c1ccccc1c2c(F)cc(C(C)C(=O)O)cc2
24035
24036
$$$$
24037
ditalimfos
24038
RDKit 2D
24039
24040
19 20 0 0 0 0 0 0 0 0999 V2000
24041
6.9131 2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24042
6.3243 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24043
4.8236 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24044
4.0872 0.0351 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24045
4.6987 -0.9974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24046
5.6171 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24047
6.3808 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24048
7.5807 -1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24049
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24050
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24051
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24052
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24053
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24054
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24055
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24056
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24057
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24058
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24059
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24060
1 2 1 0
24061
2 3 1 0
24062
3 4 1 0
24063
4 5 2 0
24064
4 6 1 0
24065
6 7 1 0
24066
7 8 1 0
24067
4 9 1 0
24068
9 10 1 0
24069
10 11 2 0
24070
10 12 1 0
24071
12 13 2 0
24072
13 14 1 0
24073
14 15 2 0
24074
15 16 1 0
24075
16 17 2 0
24076
17 12 1 0
24077
17 18 1 0
24078
18 9 1 0
24079
18 19 2 0
24080
M END
24081
> <ID> (552)
24082
695
24083
24084
> <NAME> (552)
24085
ditalimfos
24086
24087
> <SOL> (552)
24088
-3.35
24089
24090
> <SOL_classification> (552)
24091
(A) low
24092
24093
> <smiles> (552)
24094
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
24095
24096
$$$$
24097
carboxin
24098
RDKit 2D
24099
24100
16 17 0 0 0 0 0 0 0 0999 V2000
24101
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24102
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24103
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24104
0.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24105
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24106
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24107
0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24108
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24109
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24110
2.5951 3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24111
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24112
3.8933 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24113
5.1924 6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24114
6.4914 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24115
6.4915 3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24116
5.1925 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24117
1 2 1 0
24118
2 3 2 3
24119
3 4 1 0
24120
4 5 1 0
24121
5 6 1 0
24122
6 7 1 0
24123
7 2 1 0
24124
3 8 1 0
24125
8 9 2 0
24126
8 10 1 0
24127
10 11 1 0
24128
11 12 2 0
24129
12 13 1 0
24130
13 14 2 0
24131
14 15 1 0
24132
15 16 2 0
24133
16 11 1 0
24134
M END
24135
> <ID> (553)
24136
696
24137
24138
> <NAME> (553)
24139
carboxin
24140
24141
> <SOL> (553)
24142
-3.14
24143
24144
> <SOL_classification> (553)
24145
(A) low
24146
24147
> <smiles> (553)
24148
CC1=C(SCCO1)C(=O)Nc2ccccc2
24149
24150
$$$$
24151
chlordimenform
24152
RDKit 2D
24153
24154
13 13 0 0 0 0 0 0 0 0999 V2000
24155
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24156
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24157
5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24158
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24159
2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24160
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24161
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24162
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24163
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24164
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
24165
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24166
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24167
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24168
1 2 1 0
24169
2 3 1 0
24170
2 4 1 0
24171
4 5 2 3
24172
5 6 1 0
24173
6 7 2 0
24174
7 8 1 0
24175
8 9 2 0
24176
9 10 1 0
24177
9 11 1 0
24178
11 12 2 0
24179
12 6 1 0
24180
12 13 1 0
24181
M END
24182
> <ID> (554)
24183
698
24184
24185
> <NAME> (554)
24186
chlordimenform
24187
24188
> <SOL> (554)
24189
-2.86
24190
24191
> <SOL_classification> (554)
24192
(B) medium
24193
24194
> <smiles> (554)
24195
CN(C)C=Nc1ccc(Cl)cc1C
24196
24197
$$$$
24198
nifuroxime
24199
RDKit 2D
24200
24201
11 11 0 0 0 0 0 0 0 0999 V2000
24202
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24203
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24204
2.6375 0.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24205
2.8853 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24206
3.5307 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24207
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24208
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24209
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24210
-1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24211
-1.0157 -3.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24212
-1.7190 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24213
1 2 1 0
24214
2 3 1 0
24215
3 4 1 0
24216
3 5 2 0
24217
2 6 2 0
24218
6 7 1 0
24219
7 8 2 0
24220
8 1 1 0
24221
8 9 1 0
24222
9 10 2 3
24223
10 11 1 0
24224
M CHG 2 3 1 4 -1
24225
M END
24226
> <ID> (555)
24227
699
24228
24229
> <NAME> (555)
24230
nifuroxime
24231
24232
> <SOL> (555)
24233
-2.19
24234
24235
> <SOL_classification> (555)
24236
(B) medium
24237
24238
> <smiles> (555)
24239
o1c(N(=O)(=O))ccc1C=NO
24240
24241
$$$$
24242
dioxacarb
24243
RDKit 2D
24244
24245
16 17 0 0 0 0 0 0 0 0999 V2000
24246
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24247
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24248
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24249
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24250
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24251
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24252
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24253
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24254
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24255
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24256
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24257
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24258
-1.2122 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24259
-0.7464 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24260
0.7536 -5.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24261
1.2149 -3.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24262
1 2 1 0
24263
2 3 1 0
24264
3 4 2 0
24265
3 5 1 0
24266
5 6 1 0
24267
6 7 2 0
24268
7 8 1 0
24269
8 9 2 0
24270
9 10 1 0
24271
10 11 2 0
24272
11 6 1 0
24273
11 12 1 0
24274
12 13 1 0
24275
13 14 1 0
24276
14 15 1 0
24277
15 16 1 0
24278
16 12 1 0
24279
M END
24280
> <ID> (556)
24281
700
24282
24283
> <NAME> (556)
24284
dioxacarb
24285
24286
> <SOL> (556)
24287
-1.57
24288
24289
> <SOL_classification> (556)
24290
(B) medium
24291
24292
> <smiles> (556)
24293
CNC(=O)Oc1ccccc1C2OCCO2
24294
24295
$$$$
24296
ibuprofen
24297
RDKit 2D
24298
24299
15 15 0 0 0 0 0 0 0 0999 V2000
24300
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24301
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24302
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24303
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24304
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24305
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24306
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24307
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24308
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24309
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24310
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24311
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24312
-3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24313
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24314
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24315
1 2 2 0
24316
2 3 1 0
24317
2 4 1 0
24318
4 5 1 0
24319
5 6 2 0
24320
6 7 1 0
24321
7 8 2 0
24322
8 9 1 0
24323
8 10 1 0
24324
10 11 1 0
24325
11 12 1 0
24326
11 13 1 0
24327
5 14 1 0
24328
14 9 2 0
24329
4 15 1 0
24330
M END
24331
> <ID> (557)
24332
701
24333
24334
> <NAME> (557)
24335
ibuprofen
24336
24337
> <SOL> (557)
24338
-3.99
24339
24340
> <SOL_classification> (557)
24341
(A) low
24342
24343
> <smiles> (557)
24344
O=C(O)C(c(ccc(c1)CC(C)C)c1)C
24345
24346
$$$$
24347
naprosyn
24348
RDKit 2D
24349
24350
17 18 0 0 0 0 0 0 0 0999 V2000
24351
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24352
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24353
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24354
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24355
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24356
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24357
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24358
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24359
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24360
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24361
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24362
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24363
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24364
3.8963 -2.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24365
5.1929 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24366
5.1908 0.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24367
6.2333 -1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24368
1 2 1 0
24369
2 3 1 0
24370
3 4 2 0
24371
4 5 1 0
24372
5 6 2 0
24373
6 7 1 0
24374
7 8 2 0
24375
8 9 1 0
24376
9 10 2 0
24377
10 11 1 0
24378
11 6 1 0
24379
11 12 2 0
24380
12 3 1 0
24381
8 13 1 0
24382
13 14 1 0
24383
13 15 1 0
24384
15 16 1 0
24385
15 17 2 0
24386
M END
24387
> <ID> (558)
24388
703
24389
24390
> <NAME> (558)
24391
naprosyn
24392
24393
> <SOL> (558)
24394
-4.16
24395
24396
> <SOL_classification> (558)
24397
(A) low
24398
24399
> <smiles> (558)
24400
COc2ccc1cc(ccc1c2)C(C)C(O)=O
24401
24402
$$$$
24403
benznidazole
24404
RDKit 2D
24405
24406
19 20 0 0 0 0 0 0 0 0999 V2000
24407
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24408
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24409
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24410
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24411
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24412
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24413
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24414
1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24415
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24416
0.2688 -5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24417
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24418
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24419
3.8244 -8.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24420
5.2467 -7.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24421
6.1435 -8.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24422
5.4892 -6.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24423
3.3609 -9.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24424
1.8609 -9.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24425
1.3974 -8.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24426
1 2 2 0
24427
2 3 1 0
24428
3 4 2 0
24429
4 5 1 0
24430
5 6 2 0
24431
6 1 1 0
24432
6 7 1 0
24433
7 8 1 0
24434
8 9 1 0
24435
9 10 2 0
24436
9 11 1 0
24437
11 12 1 0
24438
12 13 1 0
24439
13 14 1 0
24440
14 15 1 0
24441
14 16 2 0
24442
13 17 2 3
24443
17 18 1 0
24444
18 19 2 3
24445
19 12 1 0
24446
M CHG 2 14 1 15 -1
24447
M END
24448
> <ID> (559)
24449
704
24450
24451
> <NAME> (559)
24452
benznidazole
24453
24454
> <SOL> (559)
24455
-2.81
24456
24457
> <SOL_classification> (559)
24458
(B) medium
24459
24460
> <smiles> (559)
24461
c1ccccc1CNC(=O)CN2C(N(=O)=O)=NC=C2
24462
24463
$$$$
24464
fenbufen
24465
RDKit 2D
24466
24467
19 20 0 0 0 0 0 0 0 0999 V2000
24468
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24469
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24470
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24471
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24472
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24473
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24474
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24475
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24476
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24477
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24478
0.0102 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24479
-1.0270 -8.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24480
1.3123 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24481
1.3177 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24482
2.6197 -10.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24483
2.6241 -11.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24484
3.6570 -9.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24485
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24486
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24487
1 2 2 0
24488
2 3 1 0
24489
3 4 2 0
24490
4 5 1 0
24491
5 6 2 0
24492
6 1 1 0
24493
6 7 1 0
24494
7 8 2 0
24495
8 9 1 0
24496
9 10 2 0
24497
10 11 1 0
24498
11 12 2 0
24499
11 13 1 0
24500
13 14 1 0
24501
14 15 1 0
24502
15 16 2 0
24503
15 17 1 0
24504
10 18 1 0
24505
18 19 2 0
24506
19 7 1 0
24507
M END
24508
> <ID> (560)
24509
705
24510
24511
> <NAME> (560)
24512
fenbufen
24513
24514
> <SOL> (560)
24515
-5.06
24516
24517
> <SOL_classification> (560)
24518
(A) low
24519
24520
> <smiles> (560)
24521
c1ccccc1c2ccc(C(=O)CCC(=O)O)cc2
24522
24523
$$$$
24524
minoxidil
24525
RDKit 2D
24526
24527
15 16 0 0 0 0 0 0 0 0999 V2000
24528
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24529
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24530
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24531
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24532
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24533
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24534
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24535
-1.2978 -3.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24536
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24537
-2.3337 -5.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24538
0.0048 -6.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24539
0.0067 -7.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24540
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24541
2.3428 -5.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24542
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24543
1 2 1 0
24544
2 3 1 0
24545
3 4 1 0
24546
4 5 1 0
24547
5 6 1 0
24548
6 1 1 0
24549
6 7 1 0
24550
7 8 2 0
24551
8 9 1 0
24552
9 10 1 0
24553
9 11 2 0
24554
11 12 1 0
24555
11 13 1 0
24556
13 14 1 0
24557
13 15 2 0
24558
15 7 1 0
24559
M CHG 2 11 1 12 -1
24560
M END
24561
> <ID> (561)
24562
706
24563
24564
> <NAME> (561)
24565
minoxidil
24566
24567
> <SOL> (561)
24568
-1.98
24569
24570
> <SOL_classification> (561)
24571
(B) medium
24572
24573
> <smiles> (561)
24574
C1CCCCN1c2nc(N)n(=O)c(N)c2
24575
24576
$$$$
24577
tetroxoprim
24578
RDKit 2D
24579
24580
24 25 0 0 0 0 0 0 0 0999 V2000
24581
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24582
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24583
2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24584
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24585
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24586
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24587
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24588
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24589
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24590
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24591
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24592
-5.1850 -6.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24593
-6.2255 -5.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24594
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24595
-2.5764 -7.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24596
-1.2730 -8.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24597
-1.2647 -9.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24598
0.0387 -10.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24599
0.0453 -11.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24600
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24601
0.0156 -5.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24602
1.0519 -5.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24603
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24604
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24605
1 2 2 0
24606
2 3 1 0
24607
2 4 1 0
24608
4 5 2 0
24609
5 6 1 0
24610
5 7 1 0
24611
7 8 1 0
24612
8 9 1 0
24613
9 10 2 0
24614
10 11 1 0
24615
11 12 1 0
24616
12 13 1 0
24617
11 14 2 0
24618
14 15 1 0
24619
15 16 1 0
24620
16 17 1 0
24621
17 18 1 0
24622
18 19 1 0
24623
14 20 1 0
24624
20 21 1 0
24625
21 22 1 0
24626
20 23 2 0
24627
23 9 1 0
24628
7 24 2 0
24629
24 1 1 0
24630
M END
24631
> <ID> (562)
24632
708
24633
24634
> <NAME> (562)
24635
tetroxoprim
24636
24637
> <SOL> (562)
24638
-2.1
24639
24640
> <SOL_classification> (562)
24641
(B) medium
24642
24643
> <smiles> (562)
24644
n1c(N)nc(N)c(Cc2cc(OC)c(OCCOC)c(OC)c2)c1
24645
24646
$$$$
24647
sufentanil
24648
RDKit 2D
24649
24650
27 29 0 0 0 0 0 0 0 0999 V2000
24651
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24652
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24653
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24654
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24655
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24656
-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24657
-2.5205 6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24658
-2.0570 7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24659
-0.5570 7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24660
-0.0935 6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24661
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24662
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24663
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24664
-1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24665
-2.6000 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24666
-3.6394 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24667
1.3002 -2.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24668
2.6012 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24669
2.6029 -0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24670
3.9001 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24671
4.9404 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24672
1.3013 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24673
0.0026 -4.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24674
0.0035 -5.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24675
1.3030 -6.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24676
2.6016 -5.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24677
2.6007 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24678
1 2 1 0
24679
2 3 1 0
24680
3 4 1 0
24681
4 5 1 0
24682
5 6 1 0
24683
6 7 2 3
24684
7 8 1 0
24685
8 9 2 3
24686
9 10 1 0
24687
10 6 1 0
24688
3 11 1 0
24689
11 12 1 0
24690
12 13 1 0
24691
13 1 1 0
24692
13 14 1 0
24693
14 15 1 0
24694
15 16 1 0
24695
13 17 1 0
24696
17 18 1 0
24697
18 19 2 0
24698
18 20 1 0
24699
20 21 1 0
24700
17 22 1 0
24701
22 23 2 0
24702
23 24 1 0
24703
24 25 2 0
24704
25 26 1 0
24705
26 27 2 0
24706
27 22 1 0
24707
M END
24708
> <ID> (563)
24709
709
24710
24711
> <NAME> (563)
24712
sufentanil
24713
24714
> <SOL> (563)
24715
-3.71
24716
24717
> <SOL_classification> (563)
24718
(A) low
24719
24720
> <smiles> (563)
24721
C1CN(CCC2=CC=CS2)CCC1(COC)N(C(=O)CC)c3ccccc3
24722
24723
$$$$
24724
flutriafol
24725
RDKit 2D
24726
24727
22 24 0 0 0 0 0 0 0 0999 V2000
24728
-0.0500 -3.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24729
-1.0545 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24730
-0.3055 -5.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24731
1.1619 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24732
1.3010 -3.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24733
2.5997 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24734
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24735
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24736
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24737
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24738
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24739
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24740
-2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
24741
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24742
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24743
3.8988 -2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24744
3.8996 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24745
5.1990 -4.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24746
6.4976 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24747
6.4969 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24748
5.1975 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24749
5.1969 -0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
24750
1 2 2 0
24751
2 3 1 0
24752
3 4 2 0
24753
4 5 1 0
24754
5 1 1 0
24755
5 6 1 0
24756
6 7 1 0
24757
7 8 1 0
24758
7 9 1 0
24759
9 10 2 0
24760
10 11 1 0
24761
11 12 2 0
24762
12 13 1 0
24763
12 14 1 0
24764
14 15 2 0
24765
15 9 1 0
24766
7 16 1 0
24767
16 17 2 0
24768
17 18 1 0
24769
18 19 2 0
24770
19 20 1 0
24771
20 21 2 0
24772
21 16 1 0
24773
21 22 1 0
24774
M END
24775
> <ID> (564)
24776
710
24777
24778
> <NAME> (564)
24779
flutriafol
24780
24781
> <SOL> (564)
24782
-3.37
24783
24784
> <SOL_classification> (564)
24785
(A) low
24786
24787
> <smiles> (564)
24788
n1cncn1CC(O)(c2ccc(F)cc2)c3ccccc3F
24789
24790
$$$$
24791
5-fluorouracil
24792
RDKit 2D
24793
24794
9 9 0 0 0 0 0 0 0 0999 V2000
24795
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24796
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24797
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24798
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24799
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24800
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24801
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24802
-2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
24803
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24804
1 2 1 0
24805
2 3 2 0
24806
2 4 1 0
24807
4 5 1 0
24808
5 6 2 0
24809
5 7 1 0
24810
7 8 1 0
24811
7 9 2 3
24812
9 1 1 0
24813
M END
24814
> <ID> (565)
24815
711
24816
24817
> <NAME> (565)
24818
5-fluorouracil
24819
24820
> <SOL> (565)
24821
-1.07
24822
24823
> <SOL_classification> (565)
24824
(B) medium
24825
24826
> <smiles> (565)
24827
N1C(=O)NC(=O)C(F)=C1
24828
24829
$$$$
24830
2-(1H)quinolinone
24831
RDKit 2D
24832
24833
11 12 0 0 0 0 0 0 0 0999 V2000
24834
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24835
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24836
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24837
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24838
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24839
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24840
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24841
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24842
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24843
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24844
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24845
1 2 2 0
24846
2 3 1 0
24847
3 4 2 0
24848
4 5 1 0
24849
5 6 2 3
24850
6 7 1 0
24851
7 8 2 0
24852
7 9 1 0
24853
9 10 1 0
24854
10 4 1 0
24855
10 11 2 0
24856
11 1 1 0
24857
M END
24858
> <ID> (566)
24859
713
24860
24861
> <NAME> (566)
24862
2-(1H)quinolinone
24863
24864
> <SOL> (566)
24865
-2.14
24866
24867
> <SOL_classification> (566)
24868
(B) medium
24869
24870
> <smiles> (566)
24871
c1ccc2C=CC(=O)N(H)c2c1
24872
24873
$$$$
24874
methyl_hydrazine
24875
RDKit 2D
24876
24877
3 2 0 0 0 0 0 0 0 0999 V2000
24878
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24879
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24880
2.3394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24881
1 2 1 0
24882
2 3 1 0
24883
M END
24884
> <ID> (567)
24885
714
24886
24887
> <NAME> (567)
24888
methyl_hydrazine
24889
24890
> <SOL> (567)
24891
1.34
24892
24893
> <SOL_classification> (567)
24894
(C) high
24895
24896
> <smiles> (567)
24897
CNN
24898
24899
$$$$
24900
5-methyluracil
24901
RDKit 2D
24902
24903
9 9 0 0 0 0 0 0 0 0999 V2000
24904
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24905
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24906
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24907
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24908
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24909
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24910
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24911
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24912
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24913
1 2 2 3
24914
2 3 1 0
24915
2 4 1 0
24916
4 5 2 0
24917
4 6 1 0
24918
6 7 1 0
24919
7 8 2 0
24920
7 9 1 0
24921
9 1 1 0
24922
M END
24923
> <ID> (568)
24924
715
24925
24926
> <NAME> (568)
24927
5-methyluracil
24928
24929
> <SOL> (568)
24930
-1.52
24931
24932
> <SOL_classification> (568)
24933
(B) medium
24934
24935
> <smiles> (568)
24936
C1=C(C)C(=O)NC(=O)N1
24937
24938
$$$$
24939
uracil
24940
RDKit 2D
24941
24942
8 8 0 0 0 0 0 0 0 0999 V2000
24943
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24944
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24945
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24946
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24947
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24948
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24949
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24950
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24951
1 2 2 3
24952
2 3 1 0
24953
3 4 2 0
24954
3 5 1 0
24955
5 6 1 0
24956
6 7 2 0
24957
6 8 1 0
24958
8 1 1 0
24959
M END
24960
> <ID> (569)
24961
716
24962
24963
> <NAME> (569)
24964
uracil
24965
24966
> <SOL> (569)
24967
-1.48
24968
24969
> <SOL_classification> (569)
24970
(B) medium
24971
24972
> <smiles> (569)
24973
C1=CC(=O)NC(=O)N1
24974
24975
$$$$
24976
2-ethyl-2-phenylgluterimide
24977
RDKit 2D
24978
24979
16 17 0 0 0 0 0 0 0 0999 V2000
24980
2.2707 -2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24981
1.2626 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24982
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24983
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24984
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24985
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24986
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24987
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24988
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24989
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24990
2.5629 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24991
3.8799 -0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24992
5.1602 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24993
5.1235 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24994
3.8064 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24995
2.5262 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24996
1 2 1 0
24997
2 3 1 0
24998
3 4 1 0
24999
4 5 1 0
25000
5 6 1 0
25001
6 7 2 0
25002
6 8 1 0
25003
8 9 1 0
25004
9 3 1 0
25005
9 10 2 0
25006
3 11 1 0
25007
11 12 2 0
25008
12 13 1 0
25009
13 14 2 0
25010
14 15 1 0
25011
15 16 2 0
25012
16 11 1 0
25013
M END
25014
> <ID> (570)
25015
718
25016
25017
> <NAME> (570)
25018
2-ethyl-2-phenylgluterimide
25019
25020
> <SOL> (570)
25021
-2.34
25022
25023
> <SOL_classification> (570)
25024
(B) medium
25025
25026
> <smiles> (570)
25027
CCC1(CCC(=O)NC1=O)c2ccccc2
25028
25029
$$$$
25030
N-nitrosopiperidine
25031
RDKit 2D
25032
25033
8 8 0 0 0 0 0 0 0 0999 V2000
25034
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25035
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25036
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25037
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25038
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25039
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25040
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25041
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25042
1 2 2 0
25043
2 3 1 0
25044
3 4 1 0
25045
4 5 1 0
25046
5 6 1 0
25047
6 7 1 0
25048
3 8 1 0
25049
8 7 1 0
25050
M END
25051
> <ID> (571)
25052
719
25053
25054
> <NAME> (571)
25055
N-nitrosopiperidine
25056
25057
> <SOL> (571)
25058
-0.17
25059
25060
> <SOL_classification> (571)
25061
(C) high
25062
25063
> <smiles> (571)
25064
O=NN(CCCC1)C1
25065
25066
$$$$
25067
azobenzene
25068
RDKit 2D
25069
25070
14 15 0 0 0 0 0 0 0 0999 V2000
25071
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25072
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25073
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25074
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25075
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25076
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25077
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25078
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25079
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25080
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25081
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25082
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25083
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25084
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25085
1 2 2 3
25086
2 3 1 0
25087
3 4 2 0
25088
4 5 1 0
25089
5 6 2 0
25090
6 7 1 0
25091
3 8 1 0
25092
8 7 2 0
25093
1 9 1 0
25094
9 10 2 0
25095
10 11 1 0
25096
11 12 2 0
25097
12 13 1 0
25098
9 14 1 0
25099
14 13 2 0
25100
M END
25101
> <ID> (572)
25102
720
25103
25104
> <NAME> (572)
25105
azobenzene
25106
25107
> <SOL> (572)
25108
-4.45
25109
25110
> <SOL_classification> (572)
25111
(A) low
25112
25113
> <smiles> (572)
25114
N(=Nc(cccc1)c1)c(cccc2)c2
25115
25116
$$$$
25117
N-methylmorpholine
25118
RDKit 2D
25119
25120
7 7 0 0 0 0 0 0 0 0999 V2000
25121
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25122
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25123
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25124
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25125
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25126
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25127
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25128
1 2 1 0
25129
2 3 1 0
25130
3 4 1 0
25131
4 5 1 0
25132
4 6 1 0
25133
1 7 1 0
25134
7 5 1 0
25135
M END
25136
> <ID> (573)
25137
721
25138
25139
> <NAME> (573)
25140
N-methylmorpholine
25141
25142
> <SOL> (573)
25143
1
25144
25145
> <SOL_classification> (573)
25146
(C) high
25147
25148
> <smiles> (573)
25149
O(CCN(C1)C)C1
25150
25151
$$$$
25152
piperidine
25153
RDKit 2D
25154
25155
6 6 0 0 0 0 0 0 0 0999 V2000
25156
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25157
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25158
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25159
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25160
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25161
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25162
1 2 1 0
25163
2 3 1 0
25164
3 4 1 0
25165
4 5 1 0
25166
1 6 1 0
25167
6 5 1 0
25168
M END
25169
> <ID> (574)
25170
723
25171
25172
> <NAME> (574)
25173
piperidine
25174
25175
> <SOL> (574)
25176
1.07
25177
25178
> <SOL_classification> (574)
25179
(C) high
25180
25181
> <smiles> (574)
25182
N(CCCC1)C1
25183
25184
$$$$
25185
morpholine
25186
RDKit 2D
25187
25188
6 6 0 0 0 0 0 0 0 0999 V2000
25189
1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25190
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25191
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25192
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25193
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25194
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25195
1 2 1 0
25196
2 3 1 0
25197
3 4 1 0
25198
4 5 1 0
25199
1 6 1 0
25200
6 5 1 0
25201
M END
25202
> <ID> (575)
25203
724
25204
25205
> <NAME> (575)
25206
morpholine
25207
25208
> <SOL> (575)
25209
1.06
25210
25211
> <SOL_classification> (575)
25212
(C) high
25213
25214
> <smiles> (575)
25215
O(CCNC1)C1
25216
25217
$$$$
25218
pyrrolidine
25219
RDKit 2D
25220
25221
5 5 0 0 0 0 0 0 0 0999 V2000
25222
0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25223
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25224
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25225
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25226
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25227
1 2 1 0
25228
2 3 1 0
25229
3 4 1 0
25230
1 5 1 0
25231
5 4 1 0
25232
M END
25233
> <ID> (576)
25234
725
25235
25236
> <NAME> (576)
25237
pyrrolidine
25238
25239
> <SOL> (576)
25240
1.15
25241
25242
> <SOL_classification> (576)
25243
(C) high
25244
25245
> <smiles> (576)
25246
N(CCC1)C1
25247
25248
$$$$
25249
2-cyanoguanidine
25250
RDKit 2D
25251
25252
6 5 0 0 0 0 0 0 0 0999 V2000
25253
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25254
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25255
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25256
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25257
4.9394 1.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25258
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25259
1 2 1 0
25260
2 3 2 3
25261
3 4 1 0
25262
4 5 3 0
25263
2 6 1 0
25264
M END
25265
> <ID> (577)
25266
726
25267
25268
> <NAME> (577)
25269
2-cyanoguanidine
25270
25271
> <SOL> (577)
25272
-0.31
25273
25274
> <SOL_classification> (577)
25275
(C) high
25276
25277
> <smiles> (577)
25278
NC(=NC(#N))N
25279
25280
$$$$
25281
1-methyluracil
25282
RDKit 2D
25283
25284
9 9 0 0 0 0 0 0 0 0999 V2000
25285
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25286
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25287
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25288
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25289
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25290
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25291
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25292
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25293
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25294
1 2 2 3
25295
2 3 1 0
25296
3 4 2 0
25297
3 5 1 0
25298
5 6 1 0
25299
6 7 2 0
25300
6 8 1 0
25301
8 1 1 0
25302
8 9 1 0
25303
M END
25304
> <ID> (578)
25305
728
25306
25307
> <NAME> (578)
25308
1-methyluracil
25309
25310
> <SOL> (578)
25311
-0.8
25312
25313
> <SOL_classification> (578)
25314
(C) high
25315
25316
> <smiles> (578)
25317
C1=CC(=O)NC(=O)N1C
25318
25319
$$$$
25320
pyrrolidone
25321
RDKit 2D
25322
25323
6 6 0 0 0 0 0 0 0 0999 V2000
25324
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25325
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25326
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25327
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25328
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25329
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25330
1 2 2 0
25331
2 3 1 0
25332
3 4 1 0
25333
4 5 1 0
25334
2 6 1 0
25335
6 5 1 0
25336
M END
25337
> <ID> (579)
25338
729
25339
25340
> <NAME> (579)
25341
pyrrolidone
25342
25343
> <SOL> (579)
25344
1.07
25345
25346
> <SOL_classification> (579)
25347
(C) high
25348
25349
> <smiles> (579)
25350
O=C(NCC1)C1
25351
25352
$$$$
25353
N-methylpiperidine
25354
RDKit 2D
25355
25356
7 7 0 0 0 0 0 0 0 0999 V2000
25357
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25358
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25359
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25360
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25361
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25362
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25363
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25364
1 2 1 0
25365
2 3 1 0
25366
3 4 1 0
25367
4 5 1 0
25368
1 6 1 0
25369
6 5 1 0
25370
1 7 1 0
25371
M END
25372
> <ID> (580)
25373
730
25374
25375
> <NAME> (580)
25376
N-methylpiperidine
25377
25378
> <SOL> (580)
25379
0.23
25380
25381
> <SOL_classification> (580)
25382
(C) high
25383
25384
> <smiles> (580)
25385
N(CCCC1)(C1)C
25386
25387
$$$$
25388
N-methyl-2-pyridone
25389
RDKit 2D
25390
25391
8 8 0 0 0 0 0 0 0 0999 V2000
25392
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25393
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25394
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25395
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25396
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25397
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25398
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25399
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25400
1 2 1 0
25401
2 3 1 0
25402
3 4 2 0
25403
3 5 1 0
25404
5 6 2 3
25405
6 7 1 0
25406
7 8 2 3
25407
8 2 1 0
25408
M END
25409
> <ID> (581)
25410
731
25411
25412
> <NAME> (581)
25413
N-methyl-2-pyridone
25414
25415
> <SOL> (581)
25416
0.96
25417
25418
> <SOL_classification> (581)
25419
(C) high
25420
25421
> <smiles> (581)
25422
CN1C(=O)C=CC=C1
25423
25424
$$$$
25425
acrylonitrile
25426
RDKit 2D
25427
25428
4 3 0 0 0 0 0 0 0 0999 V2000
25429
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25430
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25431
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25432
3.6394 -0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25433
1 2 2 0
25434
2 3 1 0
25435
3 4 3 0
25436
M END
25437
> <ID> (582)
25438
733
25439
25440
> <NAME> (582)
25441
acrylonitrile
25442
25443
> <SOL> (582)
25444
0.15
25445
25446
> <SOL_classification> (582)
25447
(C) high
25448
25449
> <smiles> (582)
25450
C=CC#N
25451
25452
$$$$
25453
benzonitrile
25454
RDKit 2D
25455
25456
8 8 0 0 0 0 0 0 0 0999 V2000
25457
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25458
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25459
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25460
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25461
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25462
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25463
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25464
0.0000 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25465
1 2 2 0
25466
2 3 1 0
25467
3 4 2 0
25468
4 5 1 0
25469
5 6 2 0
25470
6 1 1 0
25471
6 7 1 0
25472
7 8 3 0
25473
M END
25474
> <ID> (583)
25475
734
25476
25477
> <NAME> (583)
25478
benzonitrile
25479
25480
> <SOL> (583)
25481
-1
25482
25483
> <SOL_classification> (583)
25484
(B) medium
25485
25486
> <smiles> (583)
25487
c1ccccc1C#N
25488
25489
$$$$
25490
phthalonitrile
25491
RDKit 2D
25492
25493
10 10 0 0 0 0 0 0 0 0999 V2000
25494
3.6380 -2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25495
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25496
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25497
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25498
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25499
3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25500
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25501
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25502
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25503
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25504
1 2 3 0
25505
2 3 1 0
25506
3 4 2 0
25507
4 5 1 0
25508
5 6 3 0
25509
4 7 1 0
25510
7 8 2 0
25511
8 9 1 0
25512
3 10 1 0
25513
10 9 2 0
25514
M END
25515
> <ID> (584)
25516
735
25517
25518
> <NAME> (584)
25519
phthalonitrile
25520
25521
> <SOL> (584)
25522
-2.38
25523
25524
> <SOL_classification> (584)
25525
(B) medium
25526
25527
> <smiles> (584)
25528
N#Cc(c(C#N)ccc1)c1
25529
25530
$$$$
25531
hydrazobenzene
25532
RDKit 2D
25533
25534
14 15 0 0 0 0 0 0 0 0999 V2000
25535
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25536
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25537
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25538
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25539
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25540
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25541
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25542
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25543
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25544
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25545
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25546
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25547
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25548
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25549
1 2 1 0
25550
2 3 1 0
25551
3 4 2 0
25552
4 5 1 0
25553
5 6 2 0
25554
6 7 1 0
25555
3 8 1 0
25556
8 7 2 0
25557
1 9 1 0
25558
9 10 2 0
25559
10 11 1 0
25560
11 12 2 0
25561
12 13 1 0
25562
9 14 1 0
25563
14 13 2 0
25564
M END
25565
> <ID> (585)
25566
736
25567
25568
> <NAME> (585)
25569
hydrazobenzene
25570
25571
> <SOL> (585)
25572
-2.92
25573
25574
> <SOL_classification> (585)
25575
(B) medium
25576
25577
> <smiles> (585)
25578
N(Nc(cccc1)c1)c(cccc2)c2
25579
25580
$$$$
25581
4-aminophenol
25582
RDKit 2D
25583
25584
8 8 0 0 0 0 0 0 0 0999 V2000
25585
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25586
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25587
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25588
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25589
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25590
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25591
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25592
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25593
1 2 1 0
25594
2 3 2 0
25595
3 4 1 0
25596
4 5 2 0
25597
5 6 1 0
25598
5 7 1 0
25599
2 8 1 0
25600
8 7 2 0
25601
M END
25602
> <ID> (586)
25603
738
25604
25605
> <NAME> (586)
25606
4-aminophenol
25607
25608
> <SOL> (586)
25609
-0.8
25610
25611
> <SOL_classification> (586)
25612
(C) high
25613
25614
> <smiles> (586)
25615
Oc(ccc(N)c1)c1
25616
25617
$$$$
25618
2-aminobenzoic_acid
25619
RDKit 2D
25620
25621
10 10 0 0 0 0 0 0 0 0999 V2000
25622
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25623
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25624
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25625
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25626
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25627
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25628
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25629
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25630
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25631
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25632
1 2 2 0
25633
2 3 1 0
25634
3 4 2 0
25635
4 5 1 0
25636
5 6 1 0
25637
5 7 2 0
25638
7 1 1 0
25639
7 8 1 0
25640
8 9 2 0
25641
8 10 1 0
25642
M END
25643
> <ID> (587)
25644
739
25645
25646
> <NAME> (587)
25647
2-aminobenzoic_acid
25648
25649
> <SOL> (587)
25650
-1.52
25651
25652
> <SOL_classification> (587)
25653
(B) medium
25654
25655
> <smiles> (587)
25656
c1cccc(N)c1C(=O)O
25657
25658
$$$$
25659
4-aminobenzoic_acid
25660
RDKit 2D
25661
25662
10 10 0 0 0 0 0 0 0 0999 V2000
25663
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25664
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25665
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25666
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25667
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25668
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25669
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25670
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25671
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25672
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25673
1 2 2 0
25674
2 3 1 0
25675
2 4 1 0
25676
4 5 2 0
25677
5 6 1 0
25678
6 7 2 0
25679
7 8 1 0
25680
7 9 1 0
25681
4 10 1 0
25682
10 9 2 0
25683
M END
25684
> <ID> (588)
25685
740
25686
25687
> <NAME> (588)
25688
4-aminobenzoic_acid
25689
25690
> <SOL> (588)
25691
-0.4
25692
25693
> <SOL_classification> (588)
25694
(C) high
25695
25696
> <smiles> (588)
25697
O=C(O)c(ccc(N)c1)c1
25698
25699
$$$$
25700
O-methyl_carbamate
25701
RDKit 2D
25702
25703
5 4 0 0 0 0 0 0 0 0999 V2000
25704
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25705
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25706
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25707
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25708
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25709
1 2 2 0
25710
2 3 1 0
25711
3 4 1 0
25712
2 5 1 0
25713
M END
25714
> <ID> (589)
25715
741
25716
25717
> <NAME> (589)
25718
O-methyl_carbamate
25719
25720
> <SOL> (589)
25721
0.97
25722
25723
> <SOL_classification> (589)
25724
(C) high
25725
25726
> <smiles> (589)
25727
O=C(OC)N
25728
25729
$$$$
25730
O-butyl_carbamate
25731
RDKit 2D
25732
25733
8 7 0 0 0 0 0 0 0 0999 V2000
25734
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25735
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25736
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25737
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25738
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25739
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25740
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25741
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25742
1 2 2 0
25743
2 3 1 0
25744
3 4 1 0
25745
4 5 1 0
25746
5 6 1 0
25747
6 7 1 0
25748
2 8 1 0
25749
M END
25750
> <ID> (590)
25751
743
25752
25753
> <NAME> (590)
25754
O-butyl_carbamate
25755
25756
> <SOL> (590)
25757
-0.66
25758
25759
> <SOL_classification> (590)
25760
(C) high
25761
25762
> <smiles> (590)
25763
O=C(OCCCC)N
25764
25765
$$$$
25766
O-isobutyl_carbamate
25767
RDKit 2D
25768
25769
8 7 0 0 0 0 0 0 0 0999 V2000
25770
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25771
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25772
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25773
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25774
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25775
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25776
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25777
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25778
1 2 2 0
25779
2 3 1 0
25780
3 4 1 0
25781
4 5 1 0
25782
5 6 1 0
25783
5 7 1 0
25784
2 8 1 0
25785
M END
25786
> <ID> (591)
25787
744
25788
25789
> <NAME> (591)
25790
O-isobutyl_carbamate
25791
25792
> <SOL> (591)
25793
-0.3
25794
25795
> <SOL_classification> (591)
25796
(C) high
25797
25798
> <smiles> (591)
25799
O=C(OCC(C)C)N
25800
25801
$$$$
25802
O-t-butyl_carbamate
25803
RDKit 2D
25804
25805
8 7 0 0 0 0 0 0 0 0999 V2000
25806
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25807
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25808
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25809
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25810
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25811
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25812
4.9391 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25813
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25814
1 2 2 0
25815
2 3 1 0
25816
3 4 1 0
25817
4 5 1 0
25818
4 6 1 0
25819
4 7 1 0
25820
2 8 1 0
25821
M END
25822
> <ID> (592)
25823
745
25824
25825
> <NAME> (592)
25826
O-t-butyl_carbamate
25827
25828
> <SOL> (592)
25829
0.1
25830
25831
> <SOL_classification> (592)
25832
(C) high
25833
25834
> <smiles> (592)
25835
O=C(OC(C)(C)C)N
25836
25837
$$$$
25838
O-benzyl_carbamate
25839
RDKit 2D
25840
25841
11 11 0 0 0 0 0 0 0 0999 V2000
25842
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25843
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25844
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25845
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25846
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25847
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25848
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25849
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25850
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25851
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25852
4.9336 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25853
1 2 2 0
25854
2 3 1 0
25855
3 4 1 0
25856
4 5 1 0
25857
5 6 2 0
25858
6 7 1 0
25859
7 8 2 0
25860
8 9 1 0
25861
9 10 2 0
25862
10 5 1 0
25863
2 11 1 0
25864
M END
25865
> <ID> (593)
25866
746
25867
25868
> <NAME> (593)
25869
O-benzyl_carbamate
25870
25871
> <SOL> (593)
25872
-0.35
25873
25874
> <SOL_classification> (593)
25875
(C) high
25876
25877
> <smiles> (593)
25878
O=C(OCc1ccccc1)N
25879
25880
$$$$
25881
urea
25882
RDKit 2D
25883
25884
4 3 0 0 0 0 0 0 0 0999 V2000
25885
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25886
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25887
2.3394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25888
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25889
1 2 1 0
25890
2 3 2 0
25891
2 4 1 0
25892
M END
25893
> <ID> (594)
25894
748
25895
25896
> <NAME> (594)
25897
urea
25898
25899
> <SOL> (594)
25900
0.96
25901
25902
> <SOL_classification> (594)
25903
(C) high
25904
25905
> <smiles> (594)
25906
NC(=O)N
25907
25908
$$$$
25909
hydroxyurea
25910
RDKit 2D
25911
25912
5 4 0 0 0 0 0 0 0 0999 V2000
25913
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25914
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25915
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25916
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25917
3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25918
1 2 2 0
25919
2 3 1 0
25920
2 4 1 0
25921
4 5 1 0
25922
M END
25923
> <ID> (595)
25924
749
25925
25926
> <NAME> (595)
25927
hydroxyurea
25928
25929
> <SOL> (595)
25930
1.12
25931
25932
> <SOL_classification> (595)
25933
(C) high
25934
25935
> <smiles> (595)
25936
O=C(N)NO
25937
25938
$$$$
25939
1-nitroso-1-methylurea
25940
RDKit 2D
25941
25942
7 6 0 0 0 0 0 0 0 0999 V2000
25943
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25944
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25945
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25946
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25947
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25948
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25949
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25950
1 2 2 0
25951
2 3 1 0
25952
2 4 1 0
25953
4 5 1 0
25954
4 6 1 0
25955
6 7 2 0
25956
M END
25957
> <ID> (596)
25958
750
25959
25960
> <NAME> (596)
25961
1-nitroso-1-methylurea
25962
25963
> <SOL> (596)
25964
-0.85
25965
25966
> <SOL_classification> (596)
25967
(C) high
25968
25969
> <smiles> (596)
25970
O=C(N)N(C)N=O
25971
25972
$$$$
25973
1-nitroso-1-ethylurea
25974
RDKit 2D
25975
25976
8 7 0 0 0 0 0 0 0 0999 V2000
25977
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25978
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25979
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25980
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25981
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25982
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25983
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25984
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25985
1 2 2 0
25986
2 3 1 0
25987
2 4 1 0
25988
4 5 1 0
25989
5 6 1 0
25990
4 7 1 0
25991
7 8 2 0
25992
M END
25993
> <ID> (597)
25994
751
25995
25996
> <NAME> (597)
25997
1-nitroso-1-ethylurea
25998
25999
> <SOL> (597)
26000
-0.96
26001
26002
> <SOL_classification> (597)
26003
(C) high
26004
26005
> <smiles> (597)
26006
O=C(N)N(CC)N=O
26007
26008
$$$$
26009
tetramethylurea
26010
RDKit 2D
26011
26012
8 7 0 0 0 0 0 0 0 0999 V2000
26013
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26014
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26015
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26016
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26017
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26018
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26019
4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26020
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26021
1 2 2 0
26022
2 3 1 0
26023
3 4 1 0
26024
3 5 1 0
26025
2 6 1 0
26026
6 7 1 0
26027
6 8 1 0
26028
M END
26029
> <ID> (598)
26030
753
26031
26032
> <NAME> (598)
26033
tetramethylurea
26034
26035
> <SOL> (598)
26036
0.94
26037
26038
> <SOL_classification> (598)
26039
(C) high
26040
26041
> <smiles> (598)
26042
O=C(N(C)C)N(C)C
26043
26044
$$$$
26045
benzylurea
26046
RDKit 2D
26047
26048
11 11 0 0 0 0 0 0 0 0999 V2000
26049
4.9336 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26050
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26051
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26052
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26053
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26054
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26055
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26056
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26057
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26058
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26059
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26060
1 2 1 0
26061
2 3 2 0
26062
2 4 1 0
26063
4 5 1 0
26064
5 6 1 0
26065
6 7 2 0
26066
7 8 1 0
26067
8 9 2 0
26068
9 10 1 0
26069
10 11 2 0
26070
11 6 1 0
26071
M END
26072
> <ID> (599)
26073
754
26074
26075
> <NAME> (599)
26076
benzylurea
26077
26078
> <SOL> (599)
26079
-0.95
26080
26081
> <SOL_classification> (599)
26082
(C) high
26083
26084
> <smiles> (599)
26085
NC(=O)NCc1ccccc1
26086
26087
$$$$
26088
acetamide
26089
RDKit 2D
26090
26091
4 3 0 0 0 0 0 0 0 0999 V2000
26092
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26093
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26094
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26095
2.3394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26096
1 2 1 0
26097
2 3 2 0
26098
2 4 1 0
26099
M END
26100
> <ID> (600)
26101
755
26102
26103
> <NAME> (600)
26104
acetamide
26105
26106
> <SOL> (600)
26107
1.58
26108
26109
> <SOL_classification> (600)
26110
(C) high
26111
26112
> <smiles> (600)
26113
CC(=O)N
26114
26115
$$$$
26116
N,N-dimethylacetamide
26117
RDKit 2D
26118
26119
6 5 0 0 0 0 0 0 0 0999 V2000
26120
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26121
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26122
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26123
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26124
3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26125
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26126
1 2 1 0
26127
2 3 2 0
26128
2 4 1 0
26129
4 5 1 0
26130
4 6 1 0
26131
M END
26132
> <ID> (601)
26133
756
26134
26135
> <NAME> (601)
26136
N,N-dimethylacetamide
26137
26138
> <SOL> (601)
26139
1.11
26140
26141
> <SOL_classification> (601)
26142
(C) high
26143
26144
> <smiles> (601)
26145
CC(=O)N(C)C
26146
26147
$$$$
26148
benzamide
26149
RDKit 2D
26150
26151
9 9 0 0 0 0 0 0 0 0999 V2000
26152
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26153
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26154
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26155
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26156
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26157
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26158
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26159
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26160
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26161
1 2 2 0
26162
2 3 1 0
26163
2 4 1 0
26164
4 5 2 0
26165
5 6 1 0
26166
6 7 2 0
26167
7 8 1 0
26168
4 9 1 0
26169
9 8 2 0
26170
M END
26171
> <ID> (602)
26172
758
26173
26174
> <NAME> (602)
26175
benzamide
26176
26177
> <SOL> (602)
26178
-0.96
26179
26180
> <SOL_classification> (602)
26181
(C) high
26182
26183
> <smiles> (602)
26184
O=C(N)c(cccc1)c1
26185
26186
$$$$
26187
phthalamide
26188
RDKit 2D
26189
26190
12 12 0 0 0 0 0 0 0 0999 V2000
26191
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26192
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26193
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26194
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26195
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26196
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26197
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26198
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26199
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26200
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26201
3.6375 0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26202
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26203
1 2 2 0
26204
2 3 1 0
26205
2 4 1 0
26206
4 5 2 0
26207
5 6 1 0
26208
6 7 2 0
26209
7 8 1 0
26210
5 9 1 0
26211
9 10 2 0
26212
9 11 1 0
26213
4 12 1 0
26214
12 8 2 0
26215
M END
26216
> <ID> (603)
26217
759
26218
26219
> <NAME> (603)
26220
phthalamide
26221
26222
> <SOL> (603)
26223
-2.92
26224
26225
> <SOL_classification> (603)
26226
(B) medium
26227
26228
> <smiles> (603)
26229
O=C(N)c(c(ccc1)C(=O)N)c1
26230
26231
$$$$
26232
acetanilide
26233
RDKit 2D
26234
26235
10 10 0 0 0 0 0 0 0 0999 V2000
26236
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26237
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26238
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26239
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26240
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26241
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26242
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26243
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26244
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26245
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26246
1 2 2 0
26247
2 3 1 0
26248
3 4 1 0
26249
4 5 2 0
26250
5 6 1 0
26251
6 7 2 0
26252
7 8 1 0
26253
4 9 1 0
26254
9 8 2 0
26255
2 10 1 0
26256
M END
26257
> <ID> (604)
26258
760
26259
26260
> <NAME> (604)
26261
acetanilide
26262
26263
> <SOL> (604)
26264
-1.33
26265
26266
> <SOL_classification> (604)
26267
(B) medium
26268
26269
> <smiles> (604)
26270
O=C(Nc(cccc1)c1)C
26271
26272
$$$$
26273
fenuron
26274
RDKit 2D
26275
26276
12 12 0 0 0 0 0 0 0 0999 V2000
26277
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26278
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26279
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26280
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26281
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26282
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26283
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26284
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26285
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26286
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26287
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26288
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26289
1 2 2 0
26290
2 3 1 0
26291
3 4 1 0
26292
3 5 1 0
26293
2 6 1 0
26294
6 7 1 0
26295
7 8 2 0
26296
8 9 1 0
26297
9 10 2 0
26298
10 11 1 0
26299
7 12 1 0
26300
12 11 2 0
26301
M END
26302
> <ID> (605)
26303
761
26304
26305
> <NAME> (605)
26306
fenuron
26307
26308
> <SOL> (605)
26309
-1.6
26310
26311
> <SOL_classification> (605)
26312
(B) medium
26313
26314
> <smiles> (605)
26315
O=C(N(C)C)Nc(cccc1)c1
26316
26317
$$$$
26318
propoxur
26319
RDKit 2D
26320
26321
15 15 0 0 0 0 0 0 0 0999 V2000
26322
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26323
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26324
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26325
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26326
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26327
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26328
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26329
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26330
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26331
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26332
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26333
-0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26334
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26335
-1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26336
-2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26337
1 2 1 0
26338
2 3 1 0
26339
3 4 2 0
26340
3 5 1 0
26341
5 6 1 0
26342
6 7 2 0
26343
7 8 1 0
26344
8 9 2 0
26345
9 10 1 0
26346
10 11 2 0
26347
11 6 1 0
26348
11 12 1 0
26349
12 13 1 0
26350
13 14 1 0
26351
13 15 1 0
26352
M END
26353
> <ID> (606)
26354
763
26355
26356
> <NAME> (606)
26357
propoxur
26358
26359
> <SOL> (606)
26360
-2.05
26361
26362
> <SOL_classification> (606)
26363
(B) medium
26364
26365
> <smiles> (606)
26366
CNC(=O)Oc1ccccc1OC(C)C
26367
26368
$$$$
26369
morphine
26370
RDKit 2D
26371
26372
21 25 0 0 0 0 0 0 0 0999 V2000
26373
-0.2600 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26374
1.1200 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26375
1.2200 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26376
2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26377
3.5600 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26378
4.7404 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26379
1.9400 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26380
2.5400 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26381
1.1900 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26382
1.0900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26383
-0.3000 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26384
-1.5700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26385
-2.6775 3.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26386
-1.3700 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26387
0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26388
0.0000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26389
0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26390
-1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26391
-2.2900 0.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26392
-1.5100 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26393
-2.6138 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26394
1 2 2 3
26395
2 3 1 0
26396
3 4 1 0
26397
4 5 1 0
26398
5 6 1 0
26399
5 7 1 0
26400
4 8 1 0
26401
8 9 1 0
26402
9 10 2 0
26403
10 11 1 0
26404
11 12 2 0
26405
12 13 1 0
26406
12 14 1 0
26407
14 15 2 0
26408
15 9 1 0
26409
15 16 1 0
26410
16 3 1 0
26411
16 17 1 0
26412
17 7 1 0
26413
16 18 1 0
26414
18 19 1 0
26415
19 14 1 0
26416
18 20 1 0
26417
20 1 1 0
26418
20 21 1 0
26419
M END
26420
> <ID> (607)
26421
764
26422
26423
> <NAME> (607)
26424
morphine
26425
26426
> <SOL> (607)
26427
-3.28
26428
26429
> <SOL_classification> (607)
26430
(A) low
26431
26432
> <smiles> (607)
26433
C1=CC2C(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1O
26434
26435
$$$$
26436
codeine
26437
RDKit 2D
26438
26439
22 26 0 0 0 0 0 0 0 0999 V2000
26440
-3.1100 4.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26441
-2.9551 3.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26442
-1.5700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26443
-0.3000 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26444
1.0900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26445
1.1900 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26446
2.5400 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26447
2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26448
1.2200 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26449
1.1200 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26450
-0.2600 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26451
-1.5100 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26452
-2.6138 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26453
-1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26454
-2.2900 0.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26455
-1.3700 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26456
0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26457
0.0000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26458
0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26459
1.9400 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26460
3.5600 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26461
4.7404 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26462
1 2 1 0
26463
2 3 1 0
26464
3 4 2 0
26465
4 5 1 0
26466
5 6 2 0
26467
6 7 1 0
26468
7 8 1 0
26469
8 9 1 0
26470
9 10 1 0
26471
10 11 2 3
26472
11 12 1 0
26473
12 13 1 0
26474
12 14 1 0
26475
14 15 1 0
26476
15 16 1 0
26477
16 3 1 0
26478
16 17 2 0
26479
17 6 1 0
26480
17 18 1 0
26481
18 9 1 0
26482
18 14 1 0
26483
18 19 1 0
26484
19 20 1 0
26485
20 21 1 0
26486
21 8 1 0
26487
21 22 1 0
26488
M END
26489
> <ID> (608)
26490
765
26491
26492
> <NAME> (608)
26493
codeine
26494
26495
> <SOL> (608)
26496
-1.52
26497
26498
> <SOL_classification> (608)
26499
(B) medium
26500
26501
> <smiles> (608)
26502
COc1ccc2CC5C3C=CC(O)C4Oc1c2C34CCN5C
26503
26504
$$$$
26505
1-nitropropane
26506
RDKit 2D
26507
26508
6 5 0 0 0 0 0 0 0 0999 V2000
26509
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26510
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26511
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26512
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26513
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26514
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26515
1 2 1 0
26516
2 3 1 0
26517
3 4 1 0
26518
4 5 1 0
26519
4 6 2 0
26520
M CHG 2 4 1 5 -1
26521
M END
26522
> <ID> (609)
26523
766
26524
26525
> <NAME> (609)
26526
1-nitropropane
26527
26528
> <SOL> (609)
26529
-0.8
26530
26531
> <SOL_classification> (609)
26532
(C) high
26533
26534
> <smiles> (609)
26535
CCCN(=O)=O
26536
26537
$$$$
26538
nitrobenzene
26539
RDKit 2D
26540
26541
9 9 0 0 0 0 0 0 0 0999 V2000
26542
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26543
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26544
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26545
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26546
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26547
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26548
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26549
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26550
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26551
1 2 1 0
26552
2 3 2 0
26553
2 4 1 0
26554
4 5 2 0
26555
5 6 1 0
26556
6 7 2 0
26557
7 8 1 0
26558
4 9 1 0
26559
9 8 2 0
26560
M CHG 2 1 -1 2 1
26561
M END
26562
> <ID> (610)
26563
768
26564
26565
> <NAME> (610)
26566
nitrobenzene
26567
26568
> <SOL> (610)
26569
-1.8
26570
26571
> <SOL_classification> (610)
26572
(B) medium
26573
26574
> <smiles> (610)
26575
O=N(=O)c(cccc1)c1
26576
26577
$$$$
26578
2-nitrotoluene
26579
RDKit 2D
26580
26581
10 10 0 0 0 0 0 0 0 0999 V2000
26582
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26583
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26584
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26585
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26586
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26587
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26588
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26589
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26590
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26591
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26592
1 2 1 0
26593
2 3 2 0
26594
2 4 1 0
26595
4 5 2 0
26596
5 6 1 0
26597
6 7 2 0
26598
7 8 1 0
26599
5 9 1 0
26600
4 10 1 0
26601
10 8 2 0
26602
M CHG 2 1 -1 2 1
26603
M END
26604
> <ID> (611)
26605
769
26606
26607
> <NAME> (611)
26608
2-nitrotoluene
26609
26610
> <SOL> (611)
26611
-2.33
26612
26613
> <SOL_classification> (611)
26614
(B) medium
26615
26616
> <smiles> (611)
26617
O=N(=O)c(c(ccc1)C)c1
26618
26619
$$$$
26620
3-nitrotoluene
26621
RDKit 2D
26622
26623
10 10 0 0 0 0 0 0 0 0999 V2000
26624
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26625
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26626
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26627
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26628
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26629
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26630
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26631
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26632
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26633
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26634
1 2 1 0
26635
2 3 2 0
26636
2 4 1 0
26637
4 5 2 0
26638
5 6 1 0
26639
6 7 2 0
26640
7 8 1 0
26641
8 9 1 0
26642
4 10 1 0
26643
10 8 2 0
26644
M CHG 2 1 -1 2 1
26645
M END
26646
> <ID> (612)
26647
770
26648
26649
> <NAME> (612)
26650
3-nitrotoluene
26651
26652
> <SOL> (612)
26653
-2.44
26654
26655
> <SOL_classification> (612)
26656
(B) medium
26657
26658
> <smiles> (612)
26659
O=N(=O)c(cccc1C)c1
26660
26661
$$$$
26662
4-nitrotoluene
26663
RDKit 2D
26664
26665
10 10 0 0 0 0 0 0 0 0999 V2000
26666
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26667
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26668
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26669
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26670
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26671
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26672
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26673
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26674
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26675
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26676
1 2 1 0
26677
2 3 2 0
26678
2 4 1 0
26679
4 5 2 0
26680
5 6 1 0
26681
6 7 2 0
26682
7 8 1 0
26683
7 9 1 0
26684
4 10 1 0
26685
10 8 2 0
26686
M CHG 2 1 -1 2 1
26687
M END
26688
> <ID> (613)
26689
771
26690
26691
> <NAME> (613)
26692
4-nitrotoluene
26693
26694
> <SOL> (613)
26695
-2.49
26696
26697
> <SOL_classification> (613)
26698
(B) medium
26699
26700
> <smiles> (613)
26701
O=N(=O)c(ccc(c1)C)c1
26702
26703
$$$$
26704
4-nitrophenol
26705
RDKit 2D
26706
26707
10 10 0 0 0 0 0 0 0 0999 V2000
26708
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26709
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26710
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26711
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26712
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26713
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26714
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26715
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26716
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26717
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26718
1 2 1 0
26719
2 3 2 0
26720
2 4 1 0
26721
4 5 2 0
26722
5 6 1 0
26723
6 7 2 0
26724
7 8 1 0
26725
7 9 1 0
26726
4 10 1 0
26727
10 9 2 0
26728
M CHG 2 1 -1 2 1
26729
M END
26730
> <ID> (614)
26731
773
26732
26733
> <NAME> (614)
26734
4-nitrophenol
26735
26736
> <SOL> (614)
26737
-0.74
26738
26739
> <SOL_classification> (614)
26740
(C) high
26741
26742
> <smiles> (614)
26743
O=N(=O)c(ccc(O)c1)c1
26744
26745
$$$$
26746
2-nitrophenol
26747
RDKit 2D
26748
26749
10 10 0 0 0 0 0 0 0 0999 V2000
26750
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26751
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26752
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26753
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26754
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26755
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26756
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26757
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26758
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26759
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26760
1 2 1 0
26761
2 3 2 0
26762
2 4 1 0
26763
4 5 2 0
26764
5 6 1 0
26765
5 7 1 0
26766
7 8 2 0
26767
8 9 1 0
26768
4 10 1 0
26769
10 9 2 0
26770
M CHG 2 1 -1 2 1
26771
M END
26772
> <ID> (615)
26773
774
26774
26775
> <NAME> (615)
26776
2-nitrophenol
26777
26778
> <SOL> (615)
26779
-1.74
26780
26781
> <SOL_classification> (615)
26782
(B) medium
26783
26784
> <smiles> (615)
26785
O=N(=O)c(c(O)ccc1)c1
26786
26787
$$$$
26788
3-nitrophenol
26789
RDKit 2D
26790
26791
10 10 0 0 0 0 0 0 0 0999 V2000
26792
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26793
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26794
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26795
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26796
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26797
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26798
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26799
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26800
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26801
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26802
1 2 1 0
26803
2 3 2 0
26804
2 4 1 0
26805
4 5 2 0
26806
5 6 1 0
26807
6 7 2 0
26808
7 8 1 0
26809
8 9 1 0
26810
4 10 1 0
26811
10 8 2 0
26812
M CHG 2 1 -1 2 1
26813
M END
26814
> <ID> (616)
26815
775
26816
26817
> <NAME> (616)
26818
3-nitrophenol
26819
26820
> <SOL> (616)
26821
-1.01
26822
26823
> <SOL_classification> (616)
26824
(B) medium
26825
26826
> <smiles> (616)
26827
O=N(=O)c(cccc1O)c1
26828
26829
$$$$
26830
dinoseb
26831
RDKit 2D
26832
26833
17 17 0 0 0 0 0 0 0 0999 V2000
26834
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26835
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26836
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26837
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26838
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26839
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26840
0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26841
1.0432 3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26842
-1.0351 3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26843
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26844
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26845
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26846
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26847
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26848
-3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26849
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26850
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26851
1 2 1 0
26852
2 3 2 0
26853
2 4 1 0
26854
4 5 2 0
26855
5 6 1 0
26856
6 7 1 0
26857
7 8 1 0
26858
7 9 2 0
26859
6 10 2 0
26860
10 11 1 0
26861
10 12 1 0
26862
12 13 1 0
26863
13 14 1 0
26864
14 15 1 0
26865
13 16 1 0
26866
4 17 1 0
26867
17 12 2 0
26868
M CHG 4 1 -1 2 1 7 1 8 -1
26869
M END
26870
> <ID> (617)
26871
776
26872
26873
> <NAME> (617)
26874
dinoseb
26875
26876
> <SOL> (617)
26877
-3.38
26878
26879
> <SOL_classification> (617)
26880
(A) low
26881
26882
> <smiles> (617)
26883
O=N(=O)c(cc(N(=O)=O)c(O)c1C(CC)C)c1
26884
26885
$$$$
26886
3-nitrobenzoic_acid
26887
RDKit 2D
26888
26889
12 12 0 0 0 0 0 0 0 0999 V2000
26890
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26891
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26892
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26893
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26894
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26895
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26896
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26897
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26898
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26899
-2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26900
-3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26901
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26902
1 2 2 0
26903
2 3 1 0
26904
2 4 1 0
26905
4 5 2 0
26906
5 6 1 0
26907
6 7 2 0
26908
7 8 1 0
26909
8 9 1 0
26910
9 10 1 0
26911
9 11 2 0
26912
4 12 1 0
26913
12 8 2 0
26914
M CHG 2 9 1 10 -1
26915
M END
26916
> <ID> (618)
26917
778
26918
26919
> <NAME> (618)
26920
3-nitrobenzoic_acid
26921
26922
> <SOL> (618)
26923
-1.68
26924
26925
> <SOL_classification> (618)
26926
(B) medium
26927
26928
> <smiles> (618)
26929
O=C(O)c(cccc1N(=O)=O)c1
26930
26931
$$$$
26932
2-nitroanisole
26933
RDKit 2D
26934
26935
11 11 0 0 0 0 0 0 0 0999 V2000
26936
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26937
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26938
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26939
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26940
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26941
2.5972 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26942
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26943
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26944
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26945
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26946
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26947
1 2 1 0
26948
2 3 2 0
26949
2 4 1 0
26950
4 5 2 0
26951
5 6 1 0
26952
6 7 1 0
26953
5 8 1 0
26954
8 9 2 0
26955
9 10 1 0
26956
4 11 1 0
26957
11 10 2 0
26958
M CHG 2 1 -1 2 1
26959
M END
26960
> <ID> (619)
26961
779
26962
26963
> <NAME> (619)
26964
2-nitroanisole
26965
26966
> <SOL> (619)
26967
-1.96
26968
26969
> <SOL_classification> (619)
26970
(B) medium
26971
26972
> <smiles> (619)
26973
O=N(=O)c(c(OC)ccc1)c1
26974
26975
$$$$
26976
4-nitroanisole
26977
RDKit 2D
26978
26979
11 11 0 0 0 0 0 0 0 0999 V2000
26980
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26981
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26982
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26983
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26984
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26985
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26986
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26987
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26988
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26989
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26990
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26991
1 2 1 0
26992
2 3 2 0
26993
2 4 1 0
26994
4 5 2 0
26995
5 6 1 0
26996
6 7 2 0
26997
7 8 1 0
26998
8 9 1 0
26999
7 10 1 0
27000
4 11 1 0
27001
11 10 2 0
27002
M CHG 2 1 -1 2 1
27003
M END
27004
> <ID> (620)
27005
780
27006
27007
> <NAME> (620)
27008
4-nitroanisole
27009
27010
> <SOL> (620)
27011
-2.41
27012
27013
> <SOL_classification> (620)
27014
(B) medium
27015
27016
> <smiles> (620)
27017
O=N(=O)c(ccc(OC)c1)c1
27018
27019
$$$$
27020
3-nitroaniline
27021
RDKit 2D
27022
27023
10 10 0 0 0 0 0 0 0 0999 V2000
27024
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27025
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27026
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27027
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27028
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27029
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27030
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27031
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27032
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27033
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27034
1 2 1 0
27035
2 3 2 0
27036
2 4 1 0
27037
4 5 2 0
27038
5 6 1 0
27039
6 7 2 0
27040
7 8 1 0
27041
8 9 1 0
27042
4 10 1 0
27043
10 8 2 0
27044
M CHG 2 1 -1 2 1
27045
M END
27046
> <ID> (621)
27047
781
27048
27049
> <NAME> (621)
27050
3-nitroaniline
27051
27052
> <SOL> (621)
27053
-2.19
27054
27055
> <SOL_classification> (621)
27056
(B) medium
27057
27058
> <smiles> (621)
27059
O=N(=O)c(cccc1N)c1
27060
27061
$$$$
27062
4-nitroaniline
27063
RDKit 2D
27064
27065
10 10 0 0 0 0 0 0 0 0999 V2000
27066
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27067
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27068
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27069
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27070
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27071
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27072
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27073
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27074
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27075
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27076
1 2 1 0
27077
2 3 2 0
27078
2 4 1 0
27079
4 5 2 0
27080
5 6 1 0
27081
6 7 2 0
27082
7 8 1 0
27083
7 9 1 0
27084
4 10 1 0
27085
10 9 2 0
27086
M CHG 2 1 -1 2 1
27087
M END
27088
> <ID> (622)
27089
783
27090
27091
> <NAME> (622)
27092
4-nitroaniline
27093
27094
> <SOL> (622)
27095
-2.37
27096
27097
> <SOL_classification> (622)
27098
(B) medium
27099
27100
> <smiles> (622)
27101
O=N(=O)c(ccc(N)c1)c1
27102
27103
$$$$
27104
quanidinoacetic_acid
27105
RDKit 2D
27106
27107
8 7 0 0 0 0 0 0 0 0999 V2000
27108
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27109
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27110
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27111
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27112
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27113
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27114
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27115
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27116
1 2 1 0
27117
2 3 2 0
27118
2 4 1 0
27119
4 5 1 0
27120
5 6 1 0
27121
6 7 2 0
27122
6 8 1 0
27123
M END
27124
> <ID> (623)
27125
784
27126
27127
> <NAME> (623)
27128
quanidinoacetic_acid
27129
27130
> <SOL> (623)
27131
-1.51
27132
27133
> <SOL_classification> (623)
27134
(B) medium
27135
27136
> <smiles> (623)
27137
NC(=N)NCC(=O)O
27138
27139
$$$$
27140
4-chloroaniline
27141
RDKit 2D
27142
27143
8 8 0 0 0 0 0 0 0 0999 V2000
27144
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27145
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27146
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27147
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27148
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27149
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27150
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27151
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27152
1 2 1 0
27153
2 3 2 0
27154
3 4 1 0
27155
4 5 2 0
27156
5 6 1 0
27157
5 7 1 0
27158
2 8 1 0
27159
8 6 2 0
27160
M END
27161
> <ID> (624)
27162
785
27163
27164
> <NAME> (624)
27165
4-chloroaniline
27166
27167
> <SOL> (624)
27168
-1.66
27169
27170
> <SOL_classification> (624)
27171
(B) medium
27172
27173
> <smiles> (624)
27174
Nc(ccc(c1)Cl)c1
27175
27176
$$$$
27177
2-chloroaniline
27178
RDKit 2D
27179
27180
8 8 0 0 0 0 0 0 0 0999 V2000
27181
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27182
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27183
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27184
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27185
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27186
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27187
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27188
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27189
1 2 1 0
27190
2 3 2 0
27191
3 4 1 0
27192
4 5 2 0
27193
5 6 1 0
27194
3 7 1 0
27195
2 8 1 0
27196
8 6 2 0
27197
M END
27198
> <ID> (625)
27199
786
27200
27201
> <NAME> (625)
27202
2-chloroaniline
27203
27204
> <SOL> (625)
27205
-1.52
27206
27207
> <SOL_classification> (625)
27208
(B) medium
27209
27210
> <smiles> (625)
27211
Nc(c(ccc1)Cl)c1
27212
27213
$$$$
27214
3,4-dichloroaniline
27215
RDKit 2D
27216
27217
9 9 0 0 0 0 0 0 0 0999 V2000
27218
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27219
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27220
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27221
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27222
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27223
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27224
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27225
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27226
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27227
1 2 1 0
27228
2 3 2 0
27229
3 4 1 0
27230
4 5 2 0
27231
5 6 1 0
27232
6 7 1 0
27233
5 8 1 0
27234
2 9 1 0
27235
9 6 2 0
27236
M END
27237
> <ID> (626)
27238
788
27239
27240
> <NAME> (626)
27241
3,4-dichloroaniline
27242
27243
> <SOL> (626)
27244
-3.24
27245
27246
> <SOL_classification> (626)
27247
(A) low
27248
27249
> <smiles> (626)
27250
Nc(ccc(c1Cl)Cl)c1
27251
27252
$$$$
27253
3-trifluoromethylaniline
27254
RDKit 2D
27255
27256
11 11 0 0 0 0 0 0 0 0999 V2000
27257
3.6384 -0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27258
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27259
2.5984 -2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27260
3.6377 -2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27261
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27262
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27263
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27264
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27265
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27266
-2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27267
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27268
1 2 1 0
27269
2 3 1 0
27270
2 4 1 0
27271
2 5 1 0
27272
5 6 2 0
27273
6 7 1 0
27274
7 8 2 0
27275
8 9 1 0
27276
9 10 1 0
27277
5 11 1 0
27278
11 9 2 0
27279
M END
27280
> <ID> (627)
27281
789
27282
27283
> <NAME> (627)
27284
3-trifluoromethylaniline
27285
27286
> <SOL> (627)
27287
-1.47
27288
27289
> <SOL_classification> (627)
27290
(B) medium
27291
27292
> <smiles> (627)
27293
FC(F)(F)c(cccc1N)c1
27294
27295
$$$$
27296
3,3ﾴ-dichlorobenzidine
27297
RDKit 2D
27298
27299
16 17 0 0 0 0 0 0 0 0999 V2000
27300
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27301
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27302
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27303
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27304
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27305
-2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27306
-2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27307
-3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27308
-5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27309
-6.2395 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27310
-5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27311
-6.2352 0.8946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27312
-3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27313
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27314
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27315
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27316
1 2 1 0
27317
2 3 2 0
27318
3 4 1 0
27319
4 5 2 0
27320
5 6 1 0
27321
6 7 2 0
27322
7 8 1 0
27323
8 9 2 0
27324
9 10 1 0
27325
9 11 1 0
27326
11 12 1 0
27327
6 13 1 0
27328
13 11 2 0
27329
5 14 1 0
27330
3 15 1 0
27331
2 16 1 0
27332
16 14 2 0
27333
M END
27334
> <ID> (628)
27335
790
27336
27337
> <NAME> (628)
27338
3,3ﾴ-dichlorobenzidine
27339
27340
> <SOL> (628)
27341
-4.92
27342
27343
> <SOL_classification> (628)
27344
(A) low
27345
27346
> <smiles> (628)
27347
Nc(c(cc(c(ccc(N)c1Cl)c1)c2)Cl)c2
27348
27349
$$$$
27350
2,6-dichlorobenzonitrile
27351
RDKit 2D
27352
27353
10 10 0 0 0 0 0 0 0 0999 V2000
27354
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27355
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27356
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27357
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27358
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27359
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27360
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27361
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27362
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27363
0.0000 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27364
1 2 1 0
27365
2 3 2 0
27366
3 4 1 0
27367
4 5 2 0
27368
5 6 1 0
27369
6 7 1 0
27370
6 8 2 0
27371
8 2 1 0
27372
8 9 1 0
27373
9 10 3 0
27374
M END
27375
> <ID> (629)
27376
791
27377
27378
> <NAME> (629)
27379
2,6-dichlorobenzonitrile
27380
27381
> <SOL> (629)
27382
-4.24
27383
27384
> <SOL_classification> (629)
27385
(A) low
27386
27387
> <smiles> (629)
27388
Clc1cccc(Cl)c1C#N
27389
27390
$$$$
27391
simazine
27392
RDKit 2D
27393
27394
13 13 0 0 0 0 0 0 0 0999 V2000
27395
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27396
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27397
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27398
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27399
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27400
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27401
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27402
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27403
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27404
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27405
3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27406
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27407
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27408
1 2 2 0
27409
2 3 1 0
27410
3 4 2 0
27411
4 5 1 0
27412
4 6 1 0
27413
6 7 1 0
27414
7 8 1 0
27415
2 9 1 0
27416
9 10 1 0
27417
10 11 1 0
27418
1 12 1 0
27419
12 5 2 0
27420
12 13 1 0
27421
M END
27422
> <ID> (630)
27423
793
27424
27425
> <NAME> (630)
27426
simazine
27427
27428
> <SOL> (630)
27429
-4.55
27430
27431
> <SOL_classification> (630)
27432
(A) low
27433
27434
> <smiles> (630)
27435
n(c(nc(n1)NCC)NCC)c1Cl
27436
27437
$$$$
27438
trietazine
27439
RDKit 2D
27440
27441
15 15 0 0 0 0 0 0 0 0999 V2000
27442
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27443
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27444
0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27445
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27446
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27447
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27448
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27449
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27450
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27451
-3.6472 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27452
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27453
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27454
3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27455
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27456
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27457
1 2 2 0
27458
2 3 1 0
27459
3 4 2 0
27460
4 5 1 0
27461
4 6 1 0
27462
6 7 1 0
27463
7 8 1 0
27464
6 9 1 0
27465
9 10 1 0
27466
2 11 1 0
27467
11 12 1 0
27468
12 13 1 0
27469
1 14 1 0
27470
14 5 2 0
27471
14 15 1 0
27472
M END
27473
> <ID> (631)
27474
794
27475
27476
> <NAME> (631)
27477
trietazine
27478
27479
> <SOL> (631)
27480
-4.06
27481
27482
> <SOL_classification> (631)
27483
(A) low
27484
27485
> <smiles> (631)
27486
n(c(nc(n1)N(CC)CC)NCC)c1Cl
27487
27488
$$$$
27489
cyanazine
27490
RDKit 2D
27491
27492
16 16 0 0 0 0 0 0 0 0999 V2000
27493
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27494
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27495
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27496
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27497
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27498
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27499
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27500
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27501
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27502
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27503
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27504
-1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27505
-1.5568 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27506
-3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27507
-4.9313 -4.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27508
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27509
1 2 1 0
27510
2 3 1 0
27511
3 4 1 0
27512
4 5 2 0
27513
5 6 1 0
27514
6 7 1 0
27515
6 8 2 0
27516
8 9 1 0
27517
9 10 1 0
27518
10 11 1 0
27519
11 12 1 0
27520
11 13 1 0
27521
11 14 1 0
27522
14 15 3 0
27523
9 16 2 0
27524
16 4 1 0
27525
M END
27526
> <ID> (632)
27527
795
27528
27529
> <NAME> (632)
27530
cyanazine
27531
27532
> <SOL> (632)
27533
-3.15
27534
27535
> <SOL_classification> (632)
27536
(A) low
27537
27538
> <smiles> (632)
27539
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
27540
27541
$$$$
27542
propazine
27543
RDKit 2D
27544
27545
15 15 0 0 0 0 0 0 0 0999 V2000
27546
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27547
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27548
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27549
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27550
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27551
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27552
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27553
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27554
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27555
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27556
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27557
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27558
-3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27559
-1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27560
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27561
1 2 1 0
27562
2 3 1 0
27563
2 4 1 0
27564
4 5 1 0
27565
5 6 2 0
27566
6 7 1 0
27567
7 8 1 0
27568
7 9 2 0
27569
9 10 1 0
27570
10 11 1 0
27571
11 12 1 0
27572
12 13 1 0
27573
12 14 1 0
27574
10 15 2 0
27575
15 5 1 0
27576
M END
27577
> <ID> (633)
27578
796
27579
27580
> <NAME> (633)
27581
propazine
27582
27583
> <SOL> (633)
27584
-4.43
27585
27586
> <SOL_classification> (633)
27587
(A) low
27588
27589
> <smiles> (633)
27590
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
27591
27592
$$$$
27593
chloropham
27594
RDKit 2D
27595
27596
14 14 0 0 0 0 0 0 0 0999 V2000
27597
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27598
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27599
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27600
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27601
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27602
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27603
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27604
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27605
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27606
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27607
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27608
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27609
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27610
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27611
1 2 1 0
27612
2 3 1 0
27613
2 4 1 0
27614
4 5 1 0
27615
5 6 2 0
27616
5 7 1 0
27617
7 8 1 0
27618
8 9 2 0
27619
9 10 1 0
27620
10 11 2 0
27621
11 12 1 0
27622
12 13 1 0
27623
12 14 2 0
27624
14 8 1 0
27625
M END
27626
> <ID> (634)
27627
798
27628
27629
> <NAME> (634)
27630
chloropham
27631
27632
> <SOL> (634)
27633
-3.38
27634
27635
> <SOL_classification> (634)
27636
(A) low
27637
27638
> <smiles> (634)
27639
CC(C)OC(=O)Nc1cccc(Cl)c1
27640
27641
$$$$
27642
monolinuron
27643
RDKit 2D
27644
27645
14 14 0 0 0 0 0 0 0 0999 V2000
27646
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27647
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27648
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27649
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27650
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27651
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27652
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27653
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27654
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27655
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27656
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27657
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27658
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27659
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27660
1 2 2 0
27661
2 3 1 0
27662
3 4 1 0
27663
4 5 1 0
27664
3 6 1 0
27665
2 7 1 0
27666
7 8 1 0
27667
8 9 2 0
27668
9 10 1 0
27669
10 11 2 0
27670
11 12 1 0
27671
11 13 1 0
27672
8 14 1 0
27673
14 12 2 0
27674
M END
27675
> <ID> (635)
27676
799
27677
27678
> <NAME> (635)
27679
monolinuron
27680
27681
> <SOL> (635)
27682
-2.57
27683
27684
> <SOL_classification> (635)
27685
(B) medium
27686
27687
> <smiles> (635)
27688
O=C(N(OC)C)Nc(ccc(c1)Cl)c1
27689
27690
$$$$
27691
monuron
27692
RDKit 2D
27693
27694
13 13 0 0 0 0 0 0 0 0999 V2000
27695
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27696
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27697
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27698
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27699
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27700
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27701
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27702
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27703
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27704
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27705
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27706
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27707
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27708
1 2 2 0
27709
2 3 1 0
27710
3 4 1 0
27711
3 5 1 0
27712
2 6 1 0
27713
6 7 1 0
27714
7 8 2 0
27715
8 9 1 0
27716
9 10 2 0
27717
10 11 1 0
27718
10 12 1 0
27719
7 13 1 0
27720
13 11 2 0
27721
M END
27722
> <ID> (636)
27723
800
27724
27725
> <NAME> (636)
27726
monuron
27727
27728
> <SOL> (636)
27729
-2.89
27730
27731
> <SOL_classification> (636)
27732
(B) medium
27733
27734
> <smiles> (636)
27735
O=C(N(C)C)Nc(ccc(c1)Cl)c1
27736
27737
$$$$
27738
linuron
27739
RDKit 2D
27740
27741
15 15 0 0 0 0 0 0 0 0999 V2000
27742
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27743
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27744
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27745
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27746
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27747
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27748
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27749
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27750
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27751
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27752
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27753
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27754
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27755
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27756
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27757
1 2 2 0
27758
2 3 1 0
27759
3 4 1 0
27760
4 5 1 0
27761
3 6 1 0
27762
2 7 1 0
27763
7 8 1 0
27764
8 9 2 0
27765
9 10 1 0
27766
10 11 2 0
27767
11 12 1 0
27768
12 13 1 0
27769
11 14 1 0
27770
8 15 1 0
27771
15 12 2 0
27772
M END
27773
> <ID> (637)
27774
801
27775
27776
> <NAME> (637)
27777
linuron
27778
27779
> <SOL> (637)
27780
-3.52
27781
27782
> <SOL_classification> (637)
27783
(A) low
27784
27785
> <smiles> (637)
27786
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1
27787
27788
$$$$
27789
fluometuron
27790
RDKit 2D
27791
27792
16 16 0 0 0 0 0 0 0 0999 V2000
27793
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27794
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27795
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27796
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27797
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27798
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27799
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27800
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27801
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27802
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27803
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27804
-2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27805
-3.6384 -0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27806
-2.5984 -2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27807
-3.6377 -2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
27808
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27809
1 2 2 0
27810
2 3 1 0
27811
3 4 1 0
27812
3 5 1 0
27813
2 6 1 0
27814
6 7 1 0
27815
7 8 2 0
27816
8 9 1 0
27817
9 10 2 0
27818
10 11 1 0
27819
11 12 1 0
27820
12 13 1 0
27821
12 14 1 0
27822
12 15 1 0
27823
7 16 1 0
27824
16 11 2 0
27825
M END
27826
> <ID> (638)
27827
803
27828
27829
> <NAME> (638)
27830
fluometuron
27831
27832
> <SOL> (638)
27833
-3.43
27834
27835
> <SOL_classification> (638)
27836
(A) low
27837
27838
> <smiles> (638)
27839
O=C(N(C)C)Nc(cccc1C(F)(F)F)c1
27840
27841
$$$$
27842
propachlor
27843
RDKit 2D
27844
27845
14 14 0 0 0 0 0 0 0 0999 V2000
27846
4.9372 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27847
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27848
3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27849
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27850
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27851
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27852
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27853
3.8916 -4.9570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27854
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27855
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27856
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27857
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27858
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27859
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27860
1 2 1 0
27861
2 3 1 0
27862
2 4 1 0
27863
4 5 1 0
27864
5 6 2 0
27865
5 7 1 0
27866
7 8 1 0
27867
4 9 1 0
27868
9 10 2 0
27869
10 11 1 0
27870
11 12 2 0
27871
12 13 1 0
27872
13 14 2 0
27873
14 9 1 0
27874
M END
27875
> <ID> (639)
27876
804
27877
27878
> <NAME> (639)
27879
propachlor
27880
27881
> <SOL> (639)
27882
-2.48
27883
27884
> <SOL_classification> (639)
27885
(B) medium
27886
27887
> <smiles> (639)
27888
CC(C)N(C(=O)CCl)c1ccccc1
27889
27890
$$$$
27891
neburon
27892
RDKit 2D
27893
27894
17 17 0 0 0 0 0 0 0 0999 V2000
27895
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27896
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27897
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27898
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27899
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27900
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27901
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27902
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27903
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27904
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27905
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27906
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27907
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27908
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27909
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27910
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27911
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27912
1 2 1 0
27913
2 3 1 0
27914
3 4 1 0
27915
4 5 1 0
27916
5 6 1 0
27917
5 7 1 0
27918
7 8 2 0
27919
7 9 1 0
27920
9 10 1 0
27921
10 11 2 0
27922
11 12 1 0
27923
12 13 2 0
27924
13 14 1 0
27925
13 15 1 0
27926
15 16 1 0
27927
15 17 2 0
27928
17 10 1 0
27929
M END
27930
> <ID> (640)
27931
805
27932
27933
> <NAME> (640)
27934
neburon
27935
27936
> <SOL> (640)
27937
-4.77
27938
27939
> <SOL_classification> (640)
27940
(A) low
27941
27942
> <smiles> (640)
27943
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
27944
27945
$$$$
27946
terbacil
27947
RDKit 2D
27948
27949
14 14 0 0 0 0 0 0 0 0999 V2000
27950
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27951
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27952
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27953
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27954
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27955
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27956
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27957
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27958
-2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27959
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27960
-3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27961
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27962
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27963
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27964
1 2 1 0
27965
2 3 2 3
27966
3 4 1 0
27967
3 5 1 0
27968
5 6 2 0
27969
5 7 1 0
27970
7 8 1 0
27971
8 9 1 0
27972
8 10 1 0
27973
8 11 1 0
27974
7 12 1 0
27975
12 13 2 0
27976
12 14 1 0
27977
14 2 1 0
27978
M END
27979
> <ID> (641)
27980
806
27981
27982
> <NAME> (641)
27983
terbacil
27984
27985
> <SOL> (641)
27986
-2.48
27987
27988
> <SOL_classification> (641)
27989
(B) medium
27990
27991
> <smiles> (641)
27992
CC1=C(Cl)C(=O)N(C(C)(C)C)C(=O)N1
27993
27994
$$$$
27995
chloroxuron
27996
RDKit 2D
27997
27998
20 21 0 0 0 0 0 0 0 0999 V2000
27999
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28000
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28001
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28002
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28003
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28004
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28005
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28006
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28007
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28008
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28009
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28010
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28011
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28012
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28013
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28014
-7.5291 -1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
28015
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28016
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28017
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28018
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28019
1 2 1 0
28020
2 3 1 0
28021
2 4 1 0
28022
4 5 2 0
28023
4 6 1 0
28024
6 7 1 0
28025
7 8 2 0
28026
8 9 1 0
28027
9 10 2 0
28028
10 11 1 0
28029
11 12 1 0
28030
12 13 2 0
28031
13 14 1 0
28032
14 15 2 0
28033
15 16 1 0
28034
15 17 1 0
28035
17 18 2 0
28036
18 12 1 0
28037
10 19 1 0
28038
19 20 2 0
28039
20 7 1 0
28040
M END
28041
> <ID> (642)
28042
808
28043
28044
> <NAME> (642)
28045
chloroxuron
28046
28047
> <SOL> (642)
28048
-4.89
28049
28050
> <SOL_classification> (642)
28051
(A) low
28052
28053
> <smiles> (642)
28054
CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
28055
28056
$$$$
28057
nitrofen
28058
RDKit 2D
28059
28060
18 19 0 0 0 0 0 0 0 0999 V2000
28061
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28062
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28063
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28064
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28065
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28066
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28067
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28068
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28069
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28070
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28071
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28072
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28073
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28074
-7.5291 -1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
28075
-5.2049 2.6909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
28076
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28077
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28078
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28079
1 2 1 0
28080
2 3 2 0
28081
2 4 1 0
28082
4 5 2 0
28083
5 6 1 0
28084
6 7 2 0
28085
7 8 1 0
28086
8 9 1 0
28087
9 10 2 0
28088
10 11 1 0
28089
11 12 2 0
28090
12 13 1 0
28091
12 14 1 0
28092
10 15 1 0
28093
9 16 1 0
28094
16 13 2 0
28095
7 17 1 0
28096
4 18 1 0
28097
18 17 2 0
28098
M CHG 2 1 -1 2 1
28099
M END
28100
> <ID> (643)
28101
809
28102
28103
> <NAME> (643)
28104
nitrofen
28105
28106
> <SOL> (643)
28107
-5.46
28108
28109
> <SOL_classification> (643)
28110
(A) low
28111
28112
> <smiles> (643)
28113
O=N(=O)c(ccc(Oc(c(cc(c1)Cl)Cl)c1)c2)c2
28114
28115
$$$$
28116
trifluralin
28117
RDKit 2D
28118
28119
23 23 0 0 0 0 0 0 0 0999 V2000
28120
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28121
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28122
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28123
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28124
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28125
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28126
6.2387 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28127
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28128
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28129
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28130
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28131
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28132
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28133
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28134
-1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28135
1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28136
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28137
-2.5996 2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
28138
-3.6378 0.9001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
28139
-3.6383 2.0999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
28140
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28141
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28142
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28143
1 2 1 0
28144
2 3 1 0
28145
3 4 1 0
28146
4 5 1 0
28147
5 6 1 0
28148
6 7 1 0
28149
4 8 1 0
28150
8 9 2 0
28151
9 10 1 0
28152
10 11 2 0
28153
11 12 1 0
28154
12 13 2 0
28155
13 8 1 0
28156
13 14 1 0
28157
14 15 1 0
28158
14 16 2 0
28159
11 17 1 0
28160
17 18 1 0
28161
17 19 1 0
28162
17 20 1 0
28163
9 21 1 0
28164
21 22 1 0
28165
21 23 2 0
28166
M CHG 4 14 1 15 -1 21 1 22 -1
28167
M END
28168
> <ID> (644)
28169
810
28170
28171
> <NAME> (644)
28172
trifluralin
28173
28174
> <SOL> (644)
28175
-5.68
28176
28177
> <SOL_classification> (644)
28178
(A) low
28179
28180
> <smiles> (644)
28181
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
28182
28183
$$$$
28184
triadimefon
28185
RDKit 2D
28186
28187
20 21 0 0 0 0 0 0 0 0999 V2000
28188
0.2444 -5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28189
1.2859 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28190
1.2811 -6.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28191
2.3226 -5.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28192
1.2925 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28193
0.2558 -3.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28194
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28195
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28196
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28197
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28198
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28199
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28200
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
28201
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28202
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28203
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28204
4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28205
5.4984 -5.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28206
6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28207
5.2447 -3.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28208
1 2 1 0
28209
2 3 1 0
28210
2 4 1 0
28211
2 5 1 0
28212
5 6 2 0
28213
5 7 1 0
28214
7 8 1 0
28215
8 9 1 0
28216
9 10 2 0
28217
10 11 1 0
28218
11 12 2 0
28219
12 13 1 0
28220
12 14 1 0
28221
14 15 2 0
28222
15 9 1 0
28223
7 16 1 0
28224
16 17 1 0
28225
17 18 2 0
28226
18 19 1 0
28227
19 20 2 0
28228
20 16 1 0
28229
M END
28230
> <ID> (645)
28231
811
28232
28233
> <NAME> (645)
28234
triadimefon
28235
28236
> <SOL> (645)
28237
-3.61
28238
28239
> <SOL_classification> (645)
28240
(A) low
28241
28242
> <smiles> (645)
28243
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
28244
28245
$$$$
28246
butanethiol
28247
RDKit 2D
28248
28249
5 4 0 0 0 0 0 0 0 0999 V2000
28250
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28251
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28252
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28253
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28254
4.9394 0.1503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28255
1 2 1 0
28256
2 3 1 0
28257
3 4 1 0
28258
4 5 1 0
28259
M END
28260
> <ID> (646)
28261
813
28262
28263
> <NAME> (646)
28264
butanethiol
28265
28266
> <SOL> (646)
28267
-2.18
28268
28269
> <SOL_classification> (646)
28270
(B) medium
28271
28272
> <smiles> (646)
28273
CCCCS
28274
28275
$$$$
28276
thiophenol
28277
RDKit 2D
28278
28279
7 7 0 0 0 0 0 0 0 0999 V2000
28280
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28281
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28282
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28283
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28284
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28285
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28286
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28287
1 2 2 0
28288
2 3 1 0
28289
3 4 2 0
28290
4 5 1 0
28291
5 6 2 0
28292
6 1 1 0
28293
6 7 1 0
28294
M END
28295
> <ID> (647)
28296
814
28297
28298
> <NAME> (647)
28299
thiophenol
28300
28301
> <SOL> (647)
28302
-2.12
28303
28304
> <SOL_classification> (647)
28305
(B) medium
28306
28307
> <smiles> (647)
28308
c1ccccc1S
28309
28310
$$$$
28311
ametryn
28312
RDKit 2D
28313
28314
15 15 0 0 0 0 0 0 0 0999 V2000
28315
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28316
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28317
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28318
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28319
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28320
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28321
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28322
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28323
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28324
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28325
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28326
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28327
-2.5972 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28328
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28329
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28330
1 2 1 0
28331
2 3 1 0
28332
3 4 1 0
28333
4 5 2 0
28334
5 6 1 0
28335
6 7 1 0
28336
7 8 1 0
28337
8 9 1 0
28338
8 10 1 0
28339
6 11 2 0
28340
11 12 1 0
28341
12 13 1 0
28342
13 14 1 0
28343
12 15 2 0
28344
15 4 1 0
28345
M END
28346
> <ID> (648)
28347
815
28348
28349
> <NAME> (648)
28350
ametryn
28351
28352
> <SOL> (648)
28353
-3.04
28354
28355
> <SOL_classification> (648)
28356
(A) low
28357
28358
> <smiles> (648)
28359
CCNc1nc(NC(C)C)nc(SC)n1
28360
28361
$$$$
28362
terbutryne
28363
RDKit 2D
28364
28365
16 16 0 0 0 0 0 0 0 0999 V2000
28366
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28367
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28368
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28369
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28370
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28371
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28372
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28373
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28374
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28375
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28376
-2.3443 4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28377
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28378
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28379
-2.5972 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28380
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28381
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28382
1 2 1 0
28383
2 3 1 0
28384
3 4 1 0
28385
4 5 2 0
28386
5 6 1 0
28387
6 7 1 0
28388
7 8 1 0
28389
8 9 1 0
28390
8 10 1 0
28391
8 11 1 0
28392
6 12 2 0
28393
12 13 1 0
28394
13 14 1 0
28395
14 15 1 0
28396
13 16 2 0
28397
16 4 1 0
28398
M END
28399
> <ID> (649)
28400
816
28401
28402
> <NAME> (649)
28403
terbutryne
28404
28405
> <SOL> (649)
28406
-4
28407
28408
> <SOL_classification> (649)
28409
(A) low
28410
28411
> <smiles> (649)
28412
CCNc1nc(NC(C)(C)C)nc(SC)n1
28413
28414
$$$$
28415
ethylenethiourea
28416
RDKit 2D
28417
28418
6 6 0 0 0 0 0 0 0 0999 V2000
28419
0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28420
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28421
2.3548 0.7651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28422
0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28423
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28424
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28425
1 2 1 0
28426
2 3 2 0
28427
2 4 1 0
28428
4 5 1 0
28429
1 6 1 0
28430
6 5 1 0
28431
M END
28432
> <ID> (650)
28433
818
28434
28435
> <NAME> (650)
28436
ethylenethiourea
28437
28438
> <SOL> (650)
28439
-0.71
28440
28441
> <SOL_classification> (650)
28442
(C) high
28443
28444
> <smiles> (650)
28445
N(C(=S)NC1)C1
28446
28447
$$$$
28448
1,3-diethylthiourea
28449
RDKit 2D
28450
28451
8 7 0 0 0 0 0 0 0 0999 V2000
28452
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28453
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28454
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28455
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28456
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28457
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28458
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28459
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28460
1 2 1 0
28461
2 3 1 0
28462
3 4 1 0
28463
4 5 2 0
28464
4 6 1 0
28465
6 7 1 0
28466
7 8 1 0
28467
M END
28468
> <ID> (651)
28469
819
28470
28471
> <NAME> (651)
28472
1,3-diethylthiourea
28473
28474
> <SOL> (651)
28475
-1.46
28476
28477
> <SOL_classification> (651)
28478
(B) medium
28479
28480
> <smiles> (651)
28481
CCNC(=S)NCC
28482
28483
$$$$
28484
1-phenylthiourea
28485
RDKit 2D
28486
28487
10 10 0 0 0 0 0 0 0 0999 V2000
28488
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28489
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28490
3.6331 -3.6060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28491
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28492
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28493
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28494
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28495
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28496
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28497
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28498
1 2 1 0
28499
2 3 2 0
28500
2 4 1 0
28501
4 5 1 0
28502
5 6 2 0
28503
6 7 1 0
28504
7 8 2 0
28505
8 9 1 0
28506
5 10 1 0
28507
10 9 2 0
28508
M END
28509
> <ID> (652)
28510
820
28511
28512
> <NAME> (652)
28513
1-phenylthiourea
28514
28515
> <SOL> (652)
28516
-1.77
28517
28518
> <SOL_classification> (652)
28519
(B) medium
28520
28521
> <smiles> (652)
28522
NC(=S)Nc(cccc1)c1
28523
28524
$$$$
28525
2-thiouracil
28526
RDKit 2D
28527
28528
8 8 0 0 0 0 0 0 0 0999 V2000
28529
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28530
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28531
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28532
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28533
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28534
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28535
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28536
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28537
1 2 2 0
28538
2 3 1 0
28539
3 4 2 0
28540
4 5 1 0
28541
4 6 1 0
28542
1 7 1 0
28543
7 5 2 0
28544
7 8 1 0
28545
M END
28546
> <ID> (653)
28547
821
28548
28549
> <NAME> (653)
28550
2-thiouracil
28551
28552
> <SOL> (653)
28553
-2.26
28554
28555
> <SOL_classification> (653)
28556
(B) medium
28557
28558
> <smiles> (653)
28559
n(ccc(n1)O)c1S
28560
28561
$$$$
28562
saccharin
28563
RDKit 2D
28564
28565
12 13 0 0 0 0 0 0 0 0999 V2000
28566
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28567
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28568
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28569
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28570
0.8955 2.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28571
2.8908 1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28572
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28573
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28574
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28575
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28576
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28577
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28578
1 2 2 0
28579
2 3 1 0
28580
3 4 1 0
28581
4 5 2 0
28582
4 6 2 0
28583
4 7 1 0
28584
7 8 2 0
28585
8 9 1 0
28586
9 10 2 0
28587
10 11 1 0
28588
2 12 1 0
28589
12 7 1 0
28590
12 11 2 0
28591
M END
28592
> <ID> (654)
28593
823
28594
28595
> <NAME> (654)
28596
saccharin
28597
28598
> <SOL> (654)
28599
-1.64
28600
28601
> <SOL_classification> (654)
28602
(B) medium
28603
28604
> <smiles> (654)
28605
O=C(NS(=O)(=O)c1cccc2)c12
28606
28607
$$$$
28608
4-toluenesulfonamide
28609
RDKit 2D
28610
28611
11 11 0 0 0 0 0 0 0 0999 V2000
28612
3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28613
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28614
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28615
3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28616
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28617
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28618
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28619
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28620
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28621
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28622
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28623
1 2 2 0
28624
2 3 2 0
28625
2 4 1 0
28626
2 5 1 0
28627
5 6 2 0
28628
6 7 1 0
28629
7 8 2 0
28630
8 9 1 0
28631
8 10 1 0
28632
5 11 1 0
28633
11 9 2 0
28634
M END
28635
> <ID> (655)
28636
824
28637
28638
> <NAME> (655)
28639
4-toluenesulfonamide
28640
28641
> <SOL> (655)
28642
-1.74
28643
28644
> <SOL_classification> (655)
28645
(B) medium
28646
28647
> <smiles> (655)
28648
O=S(=O)(N)c(ccc(c1)C)c1
28649
28650
$$$$
28651
2-toluenesulfonamide
28652
RDKit 2D
28653
28654
11 11 0 0 0 0 0 0 0 0999 V2000
28655
3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28656
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28657
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28658
3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28659
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28660
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28661
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28662
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28663
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28664
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28665
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28666
1 2 2 0
28667
2 3 2 0
28668
2 4 1 0
28669
2 5 1 0
28670
5 6 2 0
28671
6 7 1 0
28672
7 8 2 0
28673
8 9 1 0
28674
6 10 1 0
28675
5 11 1 0
28676
11 9 2 0
28677
M END
28678
> <ID> (656)
28679
825
28680
28681
> <NAME> (656)
28682
2-toluenesulfonamide
28683
28684
> <SOL> (656)
28685
-2.02
28686
28687
> <SOL_classification> (656)
28688
(B) medium
28689
28690
> <smiles> (656)
28691
O=S(=O)(N)c(c(ccc1)C)c1
28692
28693
$$$$
28694
oryzalin
28695
RDKit 2D
28696
28697
23 23 0 0 0 0 0 0 0 0999 V2000
28698
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28699
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28700
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28701
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28702
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28703
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28704
6.2387 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28705
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28706
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28707
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28708
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28709
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28710
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28711
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28712
-1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28713
1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28714
-2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28715
-3.6378 0.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28716
-2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28717
-3.6383 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28718
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28719
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28720
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28721
1 2 1 0
28722
2 3 1 0
28723
3 4 1 0
28724
4 5 1 0
28725
5 6 1 0
28726
6 7 1 0
28727
4 8 1 0
28728
8 9 2 0
28729
9 10 1 0
28730
10 11 2 0
28731
11 12 1 0
28732
12 13 2 0
28733
13 8 1 0
28734
13 14 1 0
28735
14 15 1 0
28736
14 16 2 0
28737
11 17 1 0
28738
17 18 1 0
28739
17 19 2 0
28740
17 20 2 0
28741
9 21 1 0
28742
21 22 1 0
28743
21 23 2 0
28744
M CHG 4 14 1 15 -1 21 1 22 -1
28745
M END
28746
> <ID> (657)
28747
826
28748
28749
> <NAME> (657)
28750
oryzalin
28751
28752
> <SOL> (657)
28753
-5.16
28754
28755
> <SOL_classification> (657)
28756
(A) low
28757
28758
> <smiles> (657)
28759
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
28760
28761
$$$$
28762
triethyl_phosphate
28763
RDKit 2D
28764
28765
11 10 0 0 0 0 0 0 0 0999 V2000
28766
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28767
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28768
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28769
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28770
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28771
5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28772
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28773
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28774
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28775
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28776
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28777
1 2 2 0
28778
2 3 1 0
28779
3 4 1 0
28780
4 5 1 0
28781
2 6 1 0
28782
6 7 1 0
28783
7 8 1 0
28784
2 9 1 0
28785
9 10 1 0
28786
10 11 1 0
28787
M END
28788
> <ID> (658)
28789
828
28790
28791
> <NAME> (658)
28792
triethyl_phosphate
28793
28794
> <SOL> (658)
28795
0.43
28796
28797
> <SOL_classification> (658)
28798
(C) high
28799
28800
> <smiles> (658)
28801
O=P(OCC)(OCC)OCC
28802
28803
$$$$
28804
tricresyl_phosphate
28805
RDKit 2D
28806
28807
29 31 0 0 0 0 0 0 0 0999 V2000
28808
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28809
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28810
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28811
2.6015 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28812
3.9027 -3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28813
3.9070 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28814
2.6101 -5.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28815
2.6135 -7.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28816
1.3089 -5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28817
1.3046 -3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28818
0.2637 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28819
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28820
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28821
6.4939 0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28822
7.7903 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28823
7.7862 2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28824
9.0919 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28825
9.0971 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28826
7.8007 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28827
7.8049 -2.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28828
2.5738 0.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28829
2.5724 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28830
1.2742 2.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28831
0.2343 1.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28832
1.2758 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28833
2.5757 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28834
3.8739 3.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28835
3.8723 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28836
4.9109 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28837
1 2 2 0
28838
2 3 1 0
28839
3 4 1 0
28840
4 5 2 0
28841
5 6 1 0
28842
6 7 2 0
28843
7 8 1 0
28844
7 9 1 0
28845
9 10 2 0
28846
10 4 1 0
28847
10 11 1 0
28848
2 12 1 0
28849
12 13 1 0
28850
13 14 2 0
28851
14 15 1 0
28852
15 16 1 0
28853
15 17 2 0
28854
17 18 1 0
28855
18 19 2 0
28856
19 13 1 0
28857
19 20 1 0
28858
2 21 1 0
28859
21 22 1 0
28860
22 23 2 0
28861
23 24 1 0
28862
23 25 1 0
28863
25 26 2 0
28864
26 27 1 0
28865
27 28 2 0
28866
28 22 1 0
28867
28 29 1 0
28868
M END
28869
> <ID> (659)
28870
829
28871
28872
> <NAME> (659)
28873
tricresyl_phosphate
28874
28875
> <SOL> (659)
28876
-6.7
28877
28878
> <SOL_classification> (659)
28879
(A) low
28880
28881
> <smiles> (659)
28882
O=P(Oc1ccc(O)cc1C)(Oc2cc(O)ccc2C)Oc3c(O)cccc3C
28883
28884
$$$$
28885
phorate
28886
RDKit 2D
28887
28888
13 12 0 0 0 0 0 0 0 0999 V2000
28889
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28890
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28891
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28892
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28893
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28894
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28895
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28896
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28897
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28898
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28899
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28900
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28901
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28902
1 2 1 0
28903
2 3 1 0
28904
3 4 1 0
28905
4 5 2 0
28906
4 6 1 0
28907
6 7 1 0
28908
7 8 1 0
28909
4 9 1 0
28910
9 10 1 0
28911
10 11 1 0
28912
11 12 1 0
28913
12 13 1 0
28914
M END
28915
> <ID> (660)
28916
830
28917
28918
> <NAME> (660)
28919
phorate
28920
28921
> <SOL> (660)
28922
-4.11
28923
28924
> <SOL_classification> (660)
28925
(A) low
28926
28927
> <smiles> (660)
28928
CCOP(=S)(OCC)SCSCC
28929
28930
$$$$
28931
disulfoton
28932
RDKit 2D
28933
28934
14 13 0 0 0 0 0 0 0 0999 V2000
28935
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28936
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28937
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28938
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28939
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28940
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28941
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28942
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28943
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28944
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28945
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28946
9.0999 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28947
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28948
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28949
1 2 1 0
28950
2 3 1 0
28951
3 4 1 0
28952
4 5 2 0
28953
4 6 1 0
28954
6 7 1 0
28955
7 8 1 0
28956
4 9 1 0
28957
9 10 1 0
28958
10 11 1 0
28959
11 12 1 0
28960
12 13 1 0
28961
13 14 1 0
28962
M END
28963
> <ID> (661)
28964
831
28965
28966
> <NAME> (661)
28967
disulfoton
28968
28969
> <SOL> (661)
28970
-4.23
28971
28972
> <SOL_classification> (661)
28973
(A) low
28974
28975
> <smiles> (661)
28976
CCOP(=S)(OCC)SCCSCC
28977
28978
$$$$
28979
prometryn
28980
RDKit 2D
28981
28982
19 20 0 0 0 0 0 0 0 0999 V2000
28983
8.3146 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28984
7.1146 -2.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28985
6.3513 -1.2462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28986
6.9413 -0.2013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28987
7.8812 -1.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28988
8.4703 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28989
4.8506 -1.2602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28990
4.0872 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28991
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28992
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28993
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28994
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28995
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28996
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28997
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28998
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28999
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29000
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29001
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29002
1 2 1 0
29003
2 3 1 0
29004
3 4 2 0
29005
3 5 1 0
29006
5 6 1 0
29007
3 7 1 0
29008
7 8 1 0
29009
8 9 1 0
29010
9 10 1 0
29011
10 11 2 0
29012
10 12 1 0
29013
12 13 2 0
29014
13 14 1 0
29015
14 15 2 0
29016
15 16 1 0
29017
16 17 2 0
29018
17 12 1 0
29019
17 18 1 0
29020
18 9 1 0
29021
18 19 2 0
29022
M END
29023
> <ID> (662)
29024
833
29025
29026
> <NAME> (662)
29027
prometryn
29028
29029
> <SOL> (662)
29030
-4.1
29031
29032
> <SOL_classification> (662)
29033
(A) low
29034
29035
> <smiles> (662)
29036
COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O
29037
29038
$$$$
29039
chlorpyriphos_methyl
29040
RDKit 2D
29041
29042
16 16 0 0 0 0 0 0 0 0999 V2000
29043
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29044
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29045
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29046
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29047
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29048
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29049
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29050
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29051
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29052
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29053
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29054
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29055
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29056
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29057
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29058
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29059
1 2 1 0
29060
2 3 1 0
29061
3 4 2 0
29062
3 5 1 0
29063
5 6 1 0
29064
3 7 1 0
29065
7 8 1 0
29066
8 9 2 0
29067
9 10 1 0
29068
10 11 1 0
29069
10 12 2 0
29070
12 13 1 0
29071
12 14 1 0
29072
14 15 2 0
29073
15 8 1 0
29074
15 16 1 0
29075
M END
29076
> <ID> (663)
29077
834
29078
29079
> <NAME> (663)
29080
chlorpyriphos_methyl
29081
29082
> <SOL> (663)
29083
-4.82
29084
29085
> <SOL_classification> (663)
29086
(A) low
29087
29088
> <smiles> (663)
29089
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
29090
29091
$$$$
29092
parathion_methyl
29093
RDKit 2D
29094
29095
16 16 0 0 0 0 0 0 0 0999 V2000
29096
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29097
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29098
2.5951 -3.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29099
1.5548 -3.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29100
2.5903 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29101
1.5495 -5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29102
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29103
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29104
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29105
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29106
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29107
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29108
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29109
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29110
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29111
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29112
1 2 1 0
29113
2 3 1 0
29114
3 4 2 0
29115
3 5 1 0
29116
5 6 1 0
29117
3 7 1 0
29118
7 8 1 0
29119
8 9 2 0
29120
9 10 1 0
29121
10 11 2 0
29122
11 12 1 0
29123
12 13 2 0
29124
13 8 1 0
29125
11 14 1 0
29126
14 15 1 0
29127
14 16 2 0
29128
M CHG 2 14 1 15 -1
29129
M END
29130
> <ID> (664)
29131
835
29132
29133
> <NAME> (664)
29134
parathion_methyl
29135
29136
> <SOL> (664)
29137
-3.68
29138
29139
> <SOL_classification> (664)
29140
(A) low
29141
29142
> <smiles> (664)
29143
COP(=S)(OC)Oc1ccc(cc1)N(=O)=O
29144
29145
$$$$
29146
dicaphton
29147
RDKit 2D
29148
29149
17 17 0 0 0 0 0 0 0 0999 V2000
29150
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29151
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29152
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29153
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29154
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29155
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29156
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29157
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29158
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29159
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29160
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29161
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29162
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29163
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29164
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29165
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29166
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29167
1 2 1 0
29168
2 3 1 0
29169
3 4 2 0
29170
3 5 1 0
29171
5 6 1 0
29172
3 7 1 0
29173
7 8 1 0
29174
8 9 2 0
29175
9 10 1 0
29176
10 11 2 0
29177
11 12 1 0
29178
12 13 2 0
29179
13 8 1 0
29180
13 14 1 0
29181
11 15 1 0
29182
15 16 1 0
29183
15 17 2 0
29184
M CHG 2 15 1 16 -1
29185
M END
29186
> <ID> (665)
29187
836
29188
29189
> <NAME> (665)
29190
dicaphton
29191
29192
> <SOL> (665)
29193
-4.31
29194
29195
> <SOL_classification> (665)
29196
(A) low
29197
29198
> <smiles> (665)
29199
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
29200
29201
$$$$
29202
ethion
29203
RDKit 2D
29204
29205
19 18 0 0 0 0 0 0 0 0999 V2000
29206
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29207
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29208
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29209
3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29210
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29211
2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29212
2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29213
1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29214
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29215
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29216
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29217
9.0999 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29218
9.0999 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29219
10.3999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29220
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29221
12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29222
7.7760 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29223
7.7772 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29224
6.7389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29225
1 2 1 0
29226
2 3 1 0
29227
3 4 1 0
29228
4 5 2 0
29229
4 6 1 0
29230
6 7 1 0
29231
7 8 1 0
29232
4 9 1 0
29233
9 10 1 0
29234
10 11 1 0
29235
11 12 1 0
29236
12 13 2 0
29237
12 14 1 0
29238
14 15 1 0
29239
15 16 1 0
29240
12 17 1 0
29241
17 18 1 0
29242
18 19 1 0
29243
M END
29244
> <ID> (666)
29245
838
29246
29247
> <NAME> (666)
29248
ethion
29249
29250
> <SOL> (666)
29251
-5.54
29252
29253
> <SOL_classification> (666)
29254
(A) low
29255
29256
> <smiles> (666)
29257
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
29258
29259
$$$$
29260
DEF
29261
RDKit 2D
29262
29263
17 16 0 0 0 0 0 0 0 0999 V2000
29264
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29265
6.5000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29266
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29267
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29268
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29269
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29270
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29271
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29272
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29273
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29274
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29275
12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29276
5.1760 1.5169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29277
5.1773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29278
3.8786 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29279
3.8798 5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29280
2.8415 5.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29281
1 2 2 0
29282
2 3 1 0
29283
3 4 1 0
29284
4 5 1 0
29285
5 6 1 0
29286
6 7 1 0
29287
2 8 1 0
29288
8 9 1 0
29289
9 10 1 0
29290
10 11 1 0
29291
11 12 1 0
29292
2 13 1 0
29293
13 14 1 0
29294
14 15 1 0
29295
15 16 1 0
29296
16 17 1 0
29297
M END
29298
> <ID> (667)
29299
839
29300
29301
> <NAME> (667)
29302
DEF
29303
29304
> <SOL> (667)
29305
-5.14
29306
29307
> <SOL_classification> (667)
29308
(A) low
29309
29310
> <smiles> (667)
29311
O=P(SCCCC)(SCCCC)SCCCC
29312
29313
$$$$
29314
bromophos
29315
RDKit 2D
29316
29317
16 16 0 0 0 0 0 0 0 0999 V2000
29318
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29319
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29320
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29321
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29322
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29323
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29324
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29325
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29326
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29327
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29328
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29329
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29330
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
29331
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29332
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29333
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29334
1 2 1 0
29335
2 3 1 0
29336
3 4 2 0
29337
3 5 1 0
29338
5 6 1 0
29339
3 7 1 0
29340
7 8 1 0
29341
8 9 2 0
29342
9 10 1 0
29343
10 11 1 0
29344
10 12 2 0
29345
12 13 1 0
29346
12 14 1 0
29347
14 15 2 0
29348
15 8 1 0
29349
15 16 1 0
29350
M END
29351
> <ID> (668)
29352
840
29353
29354
> <NAME> (668)
29355
bromophos
29356
29357
> <SOL> (668)
29358
-6.09
29359
29360
> <SOL_classification> (668)
29361
(A) low
29362
29363
> <smiles> (668)
29364
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
29365
29366
$$$$
29367
ronnel
29368
RDKit 2D
29369
29370
16 16 0 0 0 0 0 0 0 0999 V2000
29371
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29372
5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29373
3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29374
3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29375
5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29376
5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29377
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29378
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29379
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29380
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29381
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29382
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29383
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29384
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29385
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29386
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29387
1 2 1 0
29388
2 3 1 0
29389
3 4 2 0
29390
3 5 1 0
29391
5 6 1 0
29392
3 7 1 0
29393
7 8 1 0
29394
8 9 2 0
29395
9 10 1 0
29396
10 11 1 0
29397
10 12 2 0
29398
12 13 1 0
29399
12 14 1 0
29400
14 15 2 0
29401
15 8 1 0
29402
15 16 1 0
29403
M END
29404
> <ID> (669)
29405
841
29406
29407
> <NAME> (669)
29408
ronnel
29409
29410
> <SOL> (669)
29411
-5.72
29412
29413
> <SOL_classification> (669)
29414
(A) low
29415
29416
> <smiles> (669)
29417
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
29418
29419
$$$$
29420
cholic_acid
29421
RDKit 2D
29422
29423
29 32 0 0 0 0 0 0 0 0999 V2000
29424
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29425
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29426
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29427
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29428
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29429
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29430
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29431
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29432
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29433
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29434
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29435
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29436
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29437
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29438
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29439
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29440
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29441
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29442
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29443
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29444
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29445
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29446
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29447
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29448
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29449
0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29450
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29451
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29452
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29453
1 2 2 0
29454
2 3 1 0
29455
2 4 1 0
29456
4 5 1 0
29457
5 6 1 0
29458
6 7 1 0
29459
7 8 1 0
29460
8 9 1 0
29461
9 10 1 0
29462
10 11 1 0
29463
11 12 1 0
29464
12 13 1 0
29465
13 14 1 0
29466
13 15 1 0
29467
15 16 1 0
29468
16 17 1 0
29469
16 18 1 0
29470
12 19 1 0
29471
19 18 1 0
29472
12 20 1 0
29473
11 21 1 0
29474
10 22 1 0
29475
22 14 1 0
29476
22 23 1 0
29477
9 24 1 0
29478
8 25 1 0
29479
25 21 1 0
29480
25 26 1 0
29481
8 27 1 0
29482
7 28 1 0
29483
28 24 1 0
29484
6 29 1 0
29485
M END
29486
> <ID> (670)
29487
843
29488
29489
> <NAME> (670)
29490
cholic_acid
29491
29492
> <SOL> (670)
29493
-3.37
29494
29495
> <SOL_classification> (670)
29496
(A) low
29497
29498
> <smiles> (670)
29499
O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
29500
29501
$$$$
29502
deoxycholic_acid
29503
RDKit 2D
29504
29505
28 31 0 0 0 0 0 0 0 0999 V2000
29506
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29507
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29508
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29509
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29510
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29511
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29512
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29513
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29514
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29515
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29516
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29517
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29518
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29519
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29520
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29521
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29522
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29523
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29524
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29525
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29526
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29527
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29528
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29529
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29530
0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29531
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29532
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29533
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29534
1 2 2 0
29535
2 3 1 0
29536
2 4 1 0
29537
4 5 1 0
29538
5 6 1 0
29539
6 7 1 0
29540
7 8 1 0
29541
8 9 1 0
29542
9 10 1 0
29543
10 11 1 0
29544
11 12 1 0
29545
12 13 1 0
29546
13 14 1 0
29547
13 15 1 0
29548
15 16 1 0
29549
16 17 1 0
29550
16 18 1 0
29551
12 19 1 0
29552
19 18 1 0
29553
12 20 1 0
29554
11 21 1 0
29555
10 22 1 0
29556
22 14 1 0
29557
9 23 1 0
29558
8 24 1 0
29559
24 21 1 0
29560
24 25 1 0
29561
8 26 1 0
29562
7 27 1 0
29563
27 23 1 0
29564
6 28 1 0
29565
M END
29566
> <ID> (671)
29567
844
29568
29569
> <NAME> (671)
29570
deoxycholic_acid
29571
29572
> <SOL> (671)
29573
-3.95
29574
29575
> <SOL_classification> (671)
29576
(A) low
29577
29578
> <smiles> (671)
29579
O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1)C4)(C3O)C)C4)C
29580
29581
$$$$
29582
hyodeoxycholic_acid
29583
RDKit 2D
29584
29585
28 31 0 0 0 0 0 0 0 0999 V2000
29586
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29587
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29588
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29589
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29590
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29591
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29592
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29593
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29594
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29595
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29596
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29597
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29598
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29599
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29600
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29601
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29602
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29603
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29604
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29605
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29606
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29607
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29608
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29609
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29610
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29611
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29612
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29613
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29614
1 2 1 0
29615
2 3 1 0
29616
2 4 1 0
29617
4 5 1 0
29618
5 6 1 0
29619
6 7 1 0
29620
7 8 1 0
29621
7 9 1 0
29622
9 10 1 0
29623
10 11 1 0
29624
11 12 1 0
29625
12 13 1 0
29626
13 14 1 0
29627
14 15 1 0
29628
14 16 1 0
29629
16 17 1 0
29630
17 18 1 0
29631
18 19 2 0
29632
18 20 1 0
29633
13 21 1 0
29634
21 10 1 0
29635
21 22 1 0
29636
21 23 1 0
29637
23 24 1 0
29638
24 25 1 0
29639
25 9 1 0
29640
25 26 1 0
29641
26 5 1 0
29642
26 27 1 0
29643
26 28 1 0
29644
28 1 1 0
29645
M END
29646
> <ID> (672)
29647
845
29648
29649
> <NAME> (672)
29650
hyodeoxycholic_acid
29651
29652
> <SOL> (672)
29653
-3.82
29654
29655
> <SOL_classification> (672)
29656
(A) low
29657
29658
> <smiles> (672)
29659
C1C(O)CC2CC(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1
29660
29661
$$$$
29662
chenodeoxycholic_acid
29663
RDKit 2D
29664
29665
28 31 0 0 0 0 0 0 0 0999 V2000
29666
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29667
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29668
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29669
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29670
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29671
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29672
5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29673
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29674
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29675
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29676
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29677
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29678
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29679
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29680
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29681
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29682
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29683
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29684
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29685
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29686
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29687
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29688
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29689
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29690
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29691
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29692
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29693
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29694
1 2 1 0
29695
2 3 1 0
29696
3 4 1 0
29697
4 5 1 0
29698
5 6 1 0
29699
5 7 2 0
29700
2 8 1 0
29701
8 9 1 0
29702
9 10 1 0
29703
10 11 1 0
29704
11 12 1 0
29705
12 13 1 0
29706
13 14 1 0
29707
13 15 1 0
29708
15 16 1 0
29709
16 17 1 0
29710
17 18 1 0
29711
18 19 1 0
29712
18 20 1 0
29713
20 21 1 0
29714
21 22 1 0
29715
22 16 1 0
29716
22 23 1 0
29717
22 24 1 0
29718
24 12 1 0
29719
24 25 1 0
29720
25 26 1 0
29721
26 27 1 0
29722
27 8 1 0
29723
27 11 1 0
29724
27 28 1 0
29725
M END
29726
> <ID> (673)
29727
847
29728
29729
> <NAME> (673)
29730
chenodeoxycholic_acid
29731
29732
> <SOL> (673)
29733
-3.64
29734
29735
> <SOL_classification> (673)
29736
(A) low
29737
29738
> <smiles> (673)
29739
CC(CCC(O)=O)C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C
29740
29741
$$$$
29742
triazolam
29743
RDKit 2D
29744
29745
23 26 0 0 0 0 0 0 0 0999 V2000
29746
-2.6437 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29747
-1.3126 -1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29748
0.0000 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29749
0.8689 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29750
0.6840 -2.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29751
-0.3653 -3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29752
2.0706 -3.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29753
3.1059 -2.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29754
2.3849 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29755
3.0874 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29756
2.4219 1.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29757
0.9429 2.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29758
0.5151 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29759
-0.9538 3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29760
-1.7573 2.9127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29761
-1.4168 5.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29762
-0.4127 6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29763
1.0544 6.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29764
1.5174 4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29765
0.0000 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29766
-1.3126 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29767
-2.6437 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29768
-3.6812 1.7308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29769
1 2 2 0
29770
2 3 1 0
29771
3 4 1 0
29772
4 5 1 0
29773
5 6 1 0
29774
5 7 2 3
29775
7 8 1 0
29776
8 9 2 3
29777
9 4 1 0
29778
9 10 1 0
29779
10 11 1 0
29780
11 12 2 3
29781
12 13 1 0
29782
13 14 2 0
29783
14 15 1 0
29784
14 16 1 0
29785
16 17 2 0
29786
17 18 1 0
29787
18 19 2 0
29788
19 13 1 0
29789
12 20 1 0
29790
20 3 2 0
29791
20 21 1 0
29792
21 22 2 0
29793
22 1 1 0
29794
22 23 1 0
29795
M END
29796
> <ID> (674)
29797
849
29798
29799
> <NAME> (674)
29800
triazolam
29801
29802
> <SOL> (674)
29803
-4.08
29804
29805
> <SOL_classification> (674)
29806
(A) low
29807
29808
> <smiles> (674)
29809
c1cc2N3C(C)=NN=C3CN=C(c4c(Cl)cccc4)c2cc1Cl
29810
29811
$$$$
29812
indomethacin
29813
RDKit 2D
29814
29815
25 27 0 0 0 0 0 0 0 0999 V2000
29816
-3.6251 2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29817
-3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29818
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29819
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29820
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29821
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29822
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29823
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29824
1.3877 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29825
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29826
4.1295 -4.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29827
5.5991 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29828
6.5944 -3.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29829
7.7700 -3.7717 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29830
6.1201 -2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29831
4.6506 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29832
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29833
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29834
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29835
2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29836
3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29837
4.0244 4.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29838
4.4505 2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29839
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29840
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29841
1 2 1 0
29842
2 3 1 0
29843
3 4 2 0
29844
4 5 1 0
29845
5 6 2 0
29846
6 7 1 0
29847
7 8 1 0
29848
8 9 2 0
29849
8 10 1 0
29850
10 11 2 0
29851
11 12 1 0
29852
12 13 2 0
29853
13 14 1 0
29854
13 15 1 0
29855
15 16 2 0
29856
16 10 1 0
29857
7 17 1 0
29858
17 18 1 0
29859
17 19 2 0
29860
19 20 1 0
29861
20 21 1 0
29862
21 22 2 0
29863
21 23 1 0
29864
19 24 1 0
29865
24 6 1 0
29866
24 25 2 0
29867
25 3 1 0
29868
M END
29869
> <ID> (675)
29870
850
29871
29872
> <NAME> (675)
29873
indomethacin
29874
29875
> <SOL> (675)
29876
-4.62
29877
29878
> <SOL_classification> (675)
29879
(A) low
29880
29881
> <smiles> (675)
29882
COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1
29883
29884
$$$$
29885
2-aminothiazole
29886
RDKit 2D
29887
29888
6 6 0 0 0 0 0 0 0 0999 V2000
29889
0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29890
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29891
2.3548 0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29892
0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29893
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29894
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29895
1 2 1 0
29896
2 3 1 0
29897
2 4 2 0
29898
4 5 1 0
29899
5 6 2 0
29900
6 1 1 0
29901
M END
29902
> <ID> (676)
29903
851
29904
29905
> <NAME> (676)
29906
2-aminothiazole
29907
29908
> <SOL> (676)
29909
-0.36
29910
29911
> <SOL_classification> (676)
29912
(C) high
29913
29914
> <smiles> (676)
29915
s1c(N)ncc1
29916
29917
$$$$
29918
1-naphthyl_isothiocyanate
29919
RDKit 2D
29920
29921
13 14 0 0 0 0 0 0 0 0999 V2000
29922
1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29923
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29924
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29925
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29926
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29927
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29928
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29929
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29930
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29931
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29932
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29933
2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29934
3.6404 -4.3452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29935
1 2 1 0
29936
2 3 2 0
29937
3 4 1 0
29938
4 5 1 0
29939
5 6 2 0
29940
6 7 1 0
29941
4 8 2 0
29942
8 9 1 0
29943
3 10 1 0
29944
10 7 2 0
29945
2 11 1 0
29946
11 9 2 0
29947
1 12 2 3
29948
12 13 2 0
29949
M END
29950
> <ID> (677)
29951
852
29952
29953
> <NAME> (677)
29954
1-naphthyl_isothiocyanate
29955
29956
> <SOL> (677)
29957
-4.6
29958
29959
> <SOL_classification> (677)
29960
(A) low
29961
29962
> <smiles> (677)
29963
N(c(c(c(ccc1)cc2)c1)c2)=C=S
29964
29965
$$$$
29966
3-chloropropionitrile
29967
RDKit 2D
29968
29969
5 4 0 0 0 0 0 0 0 0999 V2000
29970
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29971
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29972
2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29973
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29974
4.9394 1.3497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
29975
1 2 3 0
29976
2 3 1 0
29977
3 4 1 0
29978
4 5 1 0
29979
M END
29980
> <ID> (678)
29981
854
29982
29983
> <NAME> (678)
29984
3-chloropropionitrile
29985
29986
> <SOL> (678)
29987
-0.29
29988
29989
> <SOL_classification> (678)
29990
(C) high
29991
29992
> <smiles> (678)
29993
N#CCCCl
29994
29995
$$$$
29996
3-pentenenitrile
29997
RDKit 2D
29998
29999
6 5 0 0 0 0 0 0 0 0999 V2000
30000
0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30001
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30002
2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30003
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30004
5.2000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30005
6.2394 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30006
1 2 3 0
30007
2 3 1 0
30008
3 4 1 0
30009
4 5 2 3
30010
5 6 1 0
30011
M END
30012
> <ID> (679)
30013
855
30014
30015
> <NAME> (679)
30016
3-pentenenitrile
30017
30018
> <SOL> (679)
30019
-0.96
30020
30021
> <SOL_classification> (679)
30022
(C) high
30023
30024
> <smiles> (679)
30025
N#CCC=CC
30026
30027
$$$$
30028
4-aminoacetanilide
30029
RDKit 2D
30030
30031
11 11 0 0 0 0 0 0 0 0999 V2000
30032
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30033
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30034
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30035
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30036
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30037
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30038
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30039
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30040
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30041
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30042
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30043
1 2 2 0
30044
2 3 1 0
30045
3 4 1 0
30046
4 5 2 0
30047
5 6 1 0
30048
6 7 2 0
30049
7 8 1 0
30050
7 9 1 0
30051
4 10 1 0
30052
10 9 2 0
30053
2 11 1 0
30054
M END
30055
> <ID> (680)
30056
856
30057
30058
> <NAME> (680)
30059
4-aminoacetanilide
30060
30061
> <SOL> (680)
30062
-0.98
30063
30064
> <SOL_classification> (680)
30065
(C) high
30066
30067
> <smiles> (680)
30068
O=C(Nc(ccc(N)c1)c1)C
30069
30070
$$$$
30071
4-bromoacetanilide
30072
RDKit 2D
30073
30074
11 11 0 0 0 0 0 0 0 0999 V2000
30075
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30076
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30077
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30078
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30079
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30080
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30081
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30082
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30083
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
30084
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30085
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30086
1 2 2 0
30087
2 3 1 0
30088
3 4 1 0
30089
4 5 2 0
30090
5 6 1 0
30091
6 7 2 0
30092
7 8 1 0
30093
7 9 1 0
30094
4 10 1 0
30095
10 8 2 0
30096
2 11 1 0
30097
M END
30098
> <ID> (681)
30099
857
30100
30101
> <NAME> (681)
30102
4-bromoacetanilide
30103
30104
> <SOL> (681)
30105
-3.08
30106
30107
> <SOL_classification> (681)
30108
(A) low
30109
30110
> <smiles> (681)
30111
O=C(Nc(ccc(c1)Br)c1)C
30112
30113
$$$$
30114
4-fluoroacetanilide
30115
RDKit 2D
30116
30117
11 11 0 0 0 0 0 0 0 0999 V2000
30118
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30119
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30120
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30121
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30122
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30123
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30124
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30125
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30126
-2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
30127
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30128
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30129
1 2 2 0
30130
2 3 1 0
30131
3 4 1 0
30132
4 5 2 0
30133
5 6 1 0
30134
6 7 2 0
30135
7 8 1 0
30136
7 9 1 0
30137
4 10 1 0
30138
10 8 2 0
30139
2 11 1 0
30140
M END
30141
> <ID> (682)
30142
859
30143
30144
> <NAME> (682)
30145
4-fluoroacetanilide
30146
30147
> <SOL> (682)
30148
-1.78
30149
30150
> <SOL_classification> (682)
30151
(B) medium
30152
30153
> <smiles> (682)
30154
O=C(Nc(ccc(c1)F)c1)C
30155
30156
$$$$
30157
4-formylacetanilide
30158
RDKit 2D
30159
30160
12 12 0 0 0 0 0 0 0 0999 V2000
30161
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30162
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30163
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30164
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30165
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30166
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30167
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30168
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30169
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30170
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30171
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30172
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30173
1 2 2 0
30174
2 3 1 0
30175
3 4 1 0
30176
4 5 2 0
30177
5 6 1 0
30178
6 7 2 0
30179
7 8 1 0
30180
7 9 1 0
30181
9 10 2 0
30182
4 11 1 0
30183
11 8 2 0
30184
2 12 1 0
30185
M END
30186
> <ID> (683)
30187
860
30188
30189
> <NAME> (683)
30190
4-formylacetanilide
30191
30192
> <SOL> (683)
30193
-1.58
30194
30195
> <SOL_classification> (683)
30196
(B) medium
30197
30198
> <smiles> (683)
30199
O=C(Nc(ccc(c1)C=O)c1)C
30200
30201
$$$$
30202
4-iodoacetanilide
30203
RDKit 2D
30204
30205
11 11 0 0 0 0 0 0 0 0999 V2000
30206
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30207
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30208
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30209
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30210
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30211
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30212
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30213
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30214
-2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
30215
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30216
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30217
1 2 2 0
30218
2 3 1 0
30219
3 4 1 0
30220
4 5 2 0
30221
5 6 1 0
30222
6 7 2 0
30223
7 8 1 0
30224
7 9 1 0
30225
4 10 1 0
30226
10 8 2 0
30227
2 11 1 0
30228
M END
30229
> <ID> (684)
30230
861
30231
30232
> <NAME> (684)
30233
4-iodoacetanilide
30234
30235
> <SOL> (684)
30236
-3.25
30237
30238
> <SOL_classification> (684)
30239
(A) low
30240
30241
> <smiles> (684)
30242
O=C(Nc(ccc(c1)I)c1)C
30243
30244
$$$$
30245
4-methoxyacetanilide
30246
RDKit 2D
30247
30248
12 12 0 0 0 0 0 0 0 0999 V2000
30249
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30250
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30251
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30252
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30253
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30254
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30255
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30256
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30257
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30258
-3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30259
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30260
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30261
1 2 2 0
30262
2 3 1 0
30263
3 4 1 0
30264
4 5 2 0
30265
5 6 1 0
30266
6 7 2 0
30267
7 8 1 0
30268
7 9 1 0
30269
9 10 1 0
30270
4 11 1 0
30271
11 8 2 0
30272
2 12 1 0
30273
M END
30274
> <ID> (685)
30275
862
30276
30277
> <NAME> (685)
30278
4-methoxyacetanilide
30279
30280
> <SOL> (685)
30281
-1.3
30282
30283
> <SOL_classification> (685)
30284
(B) medium
30285
30286
> <smiles> (685)
30287
O=C(Nc(ccc(c1)OC)c1)C
30288
30289
$$$$
30290
cycluron
30291
RDKit 2D
30292
30293
14 14 0 0 0 0 0 0 0 0999 V2000
30294
6.3121 -2.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30295
5.7135 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30296
6.3153 -0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30297
4.2127 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30298
3.6109 -2.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30299
3.4641 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30300
1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30301
1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30302
0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30303
-1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30304
-1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30305
-1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30306
0.0000 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30307
1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30308
1 2 1 0
30309
2 3 1 0
30310
2 4 1 0
30311
4 5 2 0
30312
4 6 1 0
30313
6 7 1 0
30314
7 8 1 0
30315
8 9 1 0
30316
9 10 1 0
30317
10 11 1 0
30318
11 12 1 0
30319
12 13 1 0
30320
13 14 1 0
30321
14 7 1 0
30322
M END
30323
> <ID> (686)
30324
864
30325
30326
> <NAME> (686)
30327
cycluron
30328
30329
> <SOL> (686)
30330
-2.36
30331
30332
> <SOL_classification> (686)
30333
(B) medium
30334
30335
> <smiles> (686)
30336
CN(C)C(=O)NC1CCCCCCC1
30337
30338
$$$$
30339
dibucaine
30340
RDKit 2D
30341
30342
25 26 0 0 0 0 0 0 0 0999 V2000
30343
-6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30344
-5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30345
-5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30346
-3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30347
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30348
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30349
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30350
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30351
-1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30352
-0.2489 -3.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30353
-2.5870 -3.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30354
-2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30355
-3.8775 -6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30356
-3.8717 -7.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30357
-5.1681 -8.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30358
-5.1634 -9.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30359
-2.5703 -8.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30360
-2.5670 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30361
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30362
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30363
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30364
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30365
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30366
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30367
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30368
1 2 1 0
30369
2 3 1 0
30370
3 4 1 0
30371
4 5 1 0
30372
5 6 1 0
30373
6 7 2 0
30374
7 8 1 0
30375
8 9 1 0
30376
9 10 2 0
30377
9 11 1 0
30378
11 12 1 0
30379
12 13 1 0
30380
13 14 1 0
30381
14 15 1 0
30382
15 16 1 0
30383
14 17 1 0
30384
17 18 1 0
30385
8 19 2 0
30386
19 20 1 0
30387
20 21 2 0
30388
21 22 1 0
30389
22 23 2 0
30390
23 24 1 0
30391
24 19 1 0
30392
24 25 2 0
30393
25 6 1 0
30394
M END
30395
> <ID> (687)
30396
865
30397
30398
> <NAME> (687)
30399
dibucaine
30400
30401
> <SOL> (687)
30402
-3.7
30403
30404
> <SOL_classification> (687)
30405
(A) low
30406
30407
> <smiles> (687)
30408
CCCCOc2cc(C(=O)NCCN(CC)CC)c1ccccc1n2
30409
30410
$$$$
30411
doxepin
30412
RDKit 2D
30413
30414
21 23 0 0 0 0 0 0 0 0999 V2000
30415
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30416
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30417
-2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30418
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30419
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30420
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30421
0.8722 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30422
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30423
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30424
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30425
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30426
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30427
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30428
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30429
0.1246 1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30430
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30431
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30432
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30433
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30434
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30435
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30436
1 2 1 0
30437
2 3 1 0
30438
2 4 1 0
30439
4 5 1 0
30440
5 6 1 0
30441
6 7 2 3
30442
7 8 1 0
30443
8 9 2 0
30444
9 10 1 0
30445
10 11 2 0
30446
11 12 1 0
30447
12 13 2 0
30448
13 8 1 0
30449
13 14 1 0
30450
14 15 1 0
30451
15 16 1 0
30452
16 17 2 0
30453
17 18 1 0
30454
18 19 2 0
30455
19 20 1 0
30456
20 21 2 0
30457
21 7 1 0
30458
21 16 1 0
30459
M END
30460
> <ID> (688)
30461
866
30462
30463
> <NAME> (688)
30464
doxepin
30465
30466
> <SOL> (688)
30467
-3.4
30468
30469
> <SOL_classification> (688)
30470
(A) low
30471
30472
> <smiles> (688)
30473
CN(C)CCC=C2c1ccccc1COc3ccccc23
30474
30475
$$$$
30476
fluotrimazole
30477
RDKit 2D
30478
30479
28 31 0 0 0 0 0 0 0 0999 V2000
30480
3.4461 -3.4699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
30481
2.2642 -3.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30482
1.8534 -4.8050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
30483
3.0351 -4.5971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
30484
1.2994 -2.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30485
1.8125 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30486
0.8483 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30487
-0.6289 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30488
-1.1420 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30489
-2.4417 -2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30490
-3.7419 -1.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30491
-4.7987 -2.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30492
-6.1235 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30493
-5.8640 -0.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30494
-4.3787 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30495
-2.4412 -3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30496
-3.7400 -4.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30497
-3.7395 -6.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30498
-2.4403 -6.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30499
-1.1415 -6.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30500
-1.1419 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30501
-2.4422 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30502
-3.7415 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30503
-3.7419 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30504
-2.4431 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30505
-1.1439 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30506
-1.1434 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30507
-0.1778 -2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30508
1 2 1 0
30509
2 3 1 0
30510
2 4 1 0
30511
2 5 1 0
30512
5 6 2 0
30513
6 7 1 0
30514
7 8 2 0
30515
8 9 1 0
30516
9 10 1 0
30517
10 11 1 0
30518
11 12 1 0
30519
12 13 2 0
30520
13 14 1 0
30521
11 15 1 0
30522
15 14 2 0
30523
10 16 1 0
30524
16 17 2 0
30525
17 18 1 0
30526
18 19 2 0
30527
19 20 1 0
30528
16 21 1 0
30529
21 20 2 0
30530
10 22 1 0
30531
22 23 2 0
30532
23 24 1 0
30533
24 25 2 0
30534
25 26 1 0
30535
22 27 1 0
30536
27 26 2 0
30537
5 28 1 0
30538
28 9 2 0
30539
M END
30540
> <ID> (689)
30541
867
30542
30543
> <NAME> (689)
30544
fluotrimazole
30545
30546
> <SOL> (689)
30547
-8.4
30548
30549
> <SOL_classification> (689)
30550
(A) low
30551
30552
> <smiles> (689)
30553
FC(F)(F)c(cccc1C(n(ncn2)c2)(c(cccc3)c3)c(cccc4)c4)c1
30554
30555
$$$$
30556
indoline
30557
RDKit 2D
30558
30559
9 10 0 0 0 0 0 0 0 0999 V2000
30560
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30561
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30562
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30563
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30564
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30565
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30566
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30567
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30568
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30569
1 2 1 0
30570
2 3 2 0
30571
3 4 1 0
30572
4 5 2 0
30573
5 6 1 0
30574
3 7 1 0
30575
2 8 1 0
30576
8 6 2 0
30577
1 9 1 0
30578
9 7 1 0
30579
M END
30580
> <ID> (690)
30581
869
30582
30583
> <NAME> (690)
30584
indoline
30585
30586
> <SOL> (690)
30587
-1.04
30588
30589
> <SOL_classification> (690)
30590
(B) medium
30591
30592
> <smiles> (690)
30593
N(c(c(ccc1)C2)c1)C2
30594
30595
$$$$
30596
isonoruron
30597
RDKit 2D
30598
30599
16 18 0 0 0 0 0 0 0 0999 V2000
30600
-2.5297 1.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30601
-2.6013 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30602
-1.3484 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30603
0.0000 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30604
1.1681 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30605
2.4642 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30606
3.9203 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30607
4.7524 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30608
3.9203 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30609
2.4642 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30610
1.1681 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30611
0.0000 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30612
1.7922 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30613
-3.9438 -0.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30614
-4.9455 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30615
-4.0154 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30616
1 2 2 0
30617
2 3 1 0
30618
3 4 1 0
30619
4 5 1 0
30620
5 6 1 0
30621
6 7 1 0
30622
7 8 1 0
30623
8 9 1 0
30624
9 10 1 0
30625
10 6 1 0
30626
10 11 1 0
30627
11 12 1 0
30628
12 4 1 0
30629
11 13 1 0
30630
13 5 1 0
30631
2 14 1 0
30632
14 15 1 0
30633
14 16 1 0
30634
M END
30635
> <ID> (691)
30636
870
30637
30638
> <NAME> (691)
30639
isonoruron
30640
30641
> <SOL> (691)
30642
-3.01
30643
30644
> <SOL_classification> (691)
30645
(A) low
30646
30647
> <smiles> (691)
30648
O=C(NC1C2C3CCCC3C(C1)C2)N(C)C
30649
30650
$$$$
30651
isoproturon
30652
RDKit 2D
30653
30654
15 15 0 0 0 0 0 0 0 0999 V2000
30655
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30656
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30657
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30658
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30659
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30660
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30661
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30662
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30663
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30664
-3.8969 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30665
-5.2003 1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30666
-6.2387 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30667
-5.2024 2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30668
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30669
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30670
1 2 1 0
30671
2 3 1 0
30672
2 4 1 0
30673
4 5 2 0
30674
5 6 1 0
30675
6 7 2 0
30676
7 8 1 0
30677
8 9 1 0
30678
9 10 2 0
30679
9 11 1 0
30680
11 12 1 0
30681
11 13 1 0
30682
7 14 1 0
30683
14 15 2 0
30684
15 4 1 0
30685
M END
30686
> <ID> (692)
30687
871
30688
30689
> <NAME> (692)
30690
isoproturon
30691
30692
> <SOL> (692)
30693
-3.54
30694
30695
> <SOL_classification> (692)
30696
(A) low
30697
30698
> <smiles> (692)
30699
CC(C)c1ccc(NC(=O)N(C)C)cc1
30700
30701
$$$$
30702
nalidixic_acid
30703
RDKit 2D
30704
30705
17 18 0 0 0 0 0 0 0 0999 V2000
30706
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30707
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30708
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30709
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30710
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30711
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30712
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30713
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30714
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30715
4.9326 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30716
3.8963 -2.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30717
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30718
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30719
1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30720
2.3396 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30721
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30722
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30723
1 2 1 0
30724
2 3 2 0
30725
3 4 1 0
30726
4 5 2 0
30727
5 6 1 0
30728
6 7 2 0
30729
6 8 1 0
30730
8 9 1 0
30731
9 10 2 0
30732
9 11 1 0
30733
8 12 2 3
30734
12 13 1 0
30735
13 14 1 0
30736
14 15 1 0
30737
13 16 1 0
30738
16 5 1 0
30739
16 17 2 0
30740
17 2 1 0
30741
M END
30742
> <ID> (693)
30743
872
30744
30745
> <NAME> (693)
30746
nalidixic_acid
30747
30748
> <SOL> (693)
30749
-3.37
30750
30751
> <SOL_classification> (693)
30752
(A) low
30753
30754
> <smiles> (693)
30755
Cc1ccc2C(=O)C(C(=O)O)=CN(CC)c2n1
30756
30757
$$$$
30758
pipedemic_acid
30759
RDKit 2D
30760
30761
22 24 0 0 0 0 0 0 0 0999 V2000
30762
-5.2071 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30763
-6.5067 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30764
-6.5078 3.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30765
-5.2092 3.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30766
-3.9097 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30767
-3.9086 1.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30768
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30769
-2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30770
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30771
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30772
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30773
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30774
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30775
3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30776
4.9326 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30777
3.8963 -2.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30778
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30779
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30780
1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30781
2.3396 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30782
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30783
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30784
1 2 1 0
30785
2 3 1 0
30786
3 4 1 0
30787
4 5 1 0
30788
5 6 1 0
30789
6 1 1 0
30790
6 7 1 0
30791
7 8 2 0
30792
8 9 1 0
30793
9 10 2 0
30794
10 11 1 0
30795
11 12 2 0
30796
11 13 1 0
30797
13 14 1 0
30798
14 15 2 0
30799
14 16 1 0
30800
13 17 2 3
30801
17 18 1 0
30802
18 19 1 0
30803
19 20 1 0
30804
18 21 1 0
30805
21 10 1 0
30806
21 22 2 0
30807
22 7 1 0
30808
M END
30809
> <ID> (694)
30810
874
30811
30812
> <NAME> (694)
30813
pipedemic_acid
30814
30815
> <SOL> (694)
30816
-2.98
30817
30818
> <SOL_classification> (694)
30819
(B) medium
30820
30821
> <smiles> (694)
30822
C1CNCCN1c2ncc3C(=O)C(C(=O)O)=CN(CC)c3n2
30823
30824
$$$$
30825
norethisterone
30826
RDKit 2D
30827
30828
22 25 0 0 0 0 0 0 0 0999 V2000
30829
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30830
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30831
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30832
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30833
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30834
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30835
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30836
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30837
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30838
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30839
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30840
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30841
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30842
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30843
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30844
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30845
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30846
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30847
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30848
3.3371 1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30849
4.5984 3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30850
5.6339 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30851
1 2 1 0
30852
2 3 1 0
30853
3 4 1 0
30854
4 5 1 0
30855
5 6 1 0
30856
6 7 1 0
30857
7 8 1 0
30858
8 9 1 0
30859
9 10 2 3
30860
10 11 1 0
30861
11 12 2 0
30862
11 13 1 0
30863
13 14 1 0
30864
14 15 1 0
30865
15 5 1 0
30866
15 9 1 0
30867
6 16 1 0
30868
16 2 1 0
30869
16 17 1 0
30870
17 18 1 0
30871
18 19 1 0
30872
19 2 1 0
30873
19 20 1 0
30874
19 21 1 0
30875
21 22 3 0
30876
M END
30877
> <ID> (695)
30878
875
30879
30880
> <NAME> (695)
30881
norethisterone
30882
30883
> <SOL> (695)
30884
-4.57
30885
30886
> <SOL_classification> (695)
30887
(A) low
30888
30889
> <smiles> (695)
30890
CC34CCC1C(CCC2=CC(=O)CCC12)C3CCC4(O)C#C
30891
30892
$$$$
30893
norethisterone_acetate
30894
RDKit 2D
30895
30896
25 28 0 0 0 0 0 0 0 0999 V2000
30897
3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30898
2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30899
1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30900
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30901
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30902
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30903
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30904
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30905
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30906
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30907
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30908
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30909
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30910
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30911
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30912
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30913
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30914
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30915
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30916
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30917
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30918
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30919
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30920
4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30921
5.6356 3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30922
1 2 1 0
30923
2 3 2 0
30924
2 4 1 0
30925
4 5 1 0
30926
5 6 1 0
30927
6 7 1 0
30928
7 8 1 0
30929
8 9 1 0
30930
9 10 1 0
30931
10 11 1 0
30932
11 12 1 0
30933
12 13 2 3
30934
13 14 1 0
30935
14 15 2 0
30936
14 16 1 0
30937
16 17 1 0
30938
17 18 1 0
30939
18 12 1 0
30940
18 19 1 0
30941
19 9 1 0
30942
19 20 1 0
30943
20 21 1 0
30944
21 22 1 0
30945
22 5 1 0
30946
22 8 1 0
30947
22 23 1 0
30948
5 24 1 0
30949
24 25 3 0
30950
M END
30951
> <ID> (696)
30952
876
30953
30954
> <NAME> (696)
30955
norethisterone_acetate
30956
30957
> <SOL> (696)
30958
-4.79
30959
30960
> <SOL_classification> (696)
30961
(A) low
30962
30963
> <smiles> (696)
30964
CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
30965
30966
$$$$
30967
6-methylprednisolone
30968
RDKit 2D
30969
30970
27 30 0 0 0 0 0 0 0 0999 V2000
30971
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30972
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30973
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30974
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30975
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30976
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30977
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30978
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30979
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30980
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30981
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30982
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30983
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30984
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30985
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30986
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30987
6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30988
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30989
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30990
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30991
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30992
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30993
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30994
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30995
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30996
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30997
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30998
1 2 2 0
30999
2 3 1 0
31000
3 4 2 3
31001
4 5 1 0
31002
5 6 1 0
31003
5 7 1 0
31004
7 8 1 0
31005
8 9 1 0
31006
9 10 1 0
31007
10 11 1 0
31008
11 12 1 0
31009
12 13 1 0
31010
12 14 1 0
31011
14 15 2 0
31012
14 16 1 0
31013
16 17 1 0
31014
12 18 1 0
31015
18 9 1 0
31016
18 19 1 0
31017
18 20 1 0
31018
20 21 1 0
31019
21 22 1 0
31020
21 23 1 0
31021
23 8 1 0
31022
23 24 1 0
31023
24 4 1 0
31024
24 25 1 0
31025
24 26 1 0
31026
26 27 2 3
31027
27 2 1 0
31028
M END
31029
> <ID> (697)
31030
877
31031
31032
> <NAME> (697)
31033
6-methylprednisolone
31034
31035
> <SOL> (697)
31036
-2.99
31037
31038
> <SOL_classification> (697)
31039
(B) medium
31040
31041
> <smiles> (697)
31042
O=C1C=C2C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)C=C1
31043
31044
$$$$
31045
ioxynil
31046
RDKit 2D
31047
31048
11 11 0 0 0 0 0 0 0 0999 V2000
31049
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31050
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31051
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31052
2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
31053
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31054
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31055
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31056
-3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31057
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31058
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31059
0.0000 -2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
31060
1 2 1 0
31061
2 3 2 0
31062
3 4 1 0
31063
3 5 1 0
31064
5 6 2 0
31065
6 7 1 0
31066
7 8 3 0
31067
6 9 1 0
31068
9 10 2 0
31069
10 2 1 0
31070
10 11 1 0
31071
M END
31072
> <ID> (698)
31073
879
31074
31075
> <NAME> (698)
31076
ioxynil
31077
31078
> <SOL> (698)
31079
-3.61
31080
31081
> <SOL_classification> (698)
31082
(A) low
31083
31084
> <smiles> (698)
31085
Oc1c(I)cc(C#N)cc1I
31086
31087
$$$$
31088
thiopental
31089
RDKit 2D
31090
31091
16 16 0 0 0 0 0 0 0 0999 V2000
31092
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31093
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31094
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31095
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31096
0.0000 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31097
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31098
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31099
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31100
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31101
-1.3002 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31102
-1.3010 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31103
1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31104
2.3083 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31105
1.3745 -3.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31106
0.1141 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31107
0.1737 -5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31108
1 2 2 0
31109
2 3 1 0
31110
3 4 1 0
31111
4 5 2 0
31112
4 6 1 0
31113
6 7 1 0
31114
7 8 2 0
31115
7 9 1 0
31116
9 2 1 0
31117
9 10 1 0
31118
10 11 1 0
31119
9 12 1 0
31120
12 13 1 0
31121
12 14 1 0
31122
14 15 1 0
31123
15 16 1 0
31124
M END
31125
> <ID> (699)
31126
880
31127
31128
> <NAME> (699)
31129
thiopental
31130
31131
> <SOL> (699)
31132
-3.36
31133
31134
> <SOL_classification> (699)
31135
(A) low
31136
31137
> <smiles> (699)
31138
O=C1NC(=S)NC(=O)C1(CC)C(C)CCC
31139
31140
$$$$
31141
alloxanthin
31142
RDKit 2D
31143
31144
20 21 0 0 0 0 0 0 0 0999 V2000
31145
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31146
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31147
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31148
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31149
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31150
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31151
-1.2707 1.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31152
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31153
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31154
-2.5636 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31155
-3.6298 0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31156
-1.2404 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31157
-0.2311 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31158
-1.1875 -2.1797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31159
-2.4593 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31160
-2.4170 -4.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31161
-3.7840 -2.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31162
-3.8369 -0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31163
-4.8894 -0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31164
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31165
1 2 2 0
31166
2 3 1 0
31167
3 4 1 0
31168
4 5 2 0
31169
4 6 1 0
31170
6 7 1 0
31171
6 8 1 0
31172
8 9 2 0
31173
6 10 1 0
31174
10 11 1 0
31175
10 12 1 0
31176
12 13 2 0
31177
12 14 1 0
31178
14 15 1 0
31179
15 16 2 0
31180
15 17 1 0
31181
10 18 1 0
31182
18 17 1 0
31183
18 19 2 0
31184
2 20 1 0
31185
20 8 1 0
31186
M END
31187
> <ID> (700)
31188
881
31189
31190
> <NAME> (700)
31191
alloxanthin
31192
31193
> <SOL> (700)
31194
-2.23
31195
31196
> <SOL_classification> (700)
31197
(B) medium
31198
31199
> <smiles> (700)
31200
O=C(NC(=O)C(O)(C1=O)C(O)(C(=O)NC(=O)N2)C2=O)N1
31201
31202
$$$$
31203
riboflavin
31204
RDKit 2D
31205
31206
27 29 0 0 0 0 0 0 0 0999 V2000
31207
-4.9360 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31208
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31209
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31210
-4.9360 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31211
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31212
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31213
0.0000 -1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31214
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31215
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31216
2.6015 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31217
3.8968 -0.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31218
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31219
4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31220
2.5978 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31221
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31222
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31223
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31224
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31225
-2.3323 3.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31226
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31227
-0.2428 5.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31228
-2.5809 6.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31229
-3.6227 5.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31230
-2.5750 7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31231
-3.6115 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31232
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31233
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31234
1 2 1 0
31235
2 3 2 0
31236
3 4 1 0
31237
3 5 1 0
31238
5 6 2 0
31239
6 7 1 0
31240
7 8 2 3
31241
8 9 1 0
31242
9 10 2 0
31243
9 11 1 0
31244
11 12 1 0
31245
12 13 2 0
31246
12 14 1 0
31247
14 15 2 3
31248
15 8 1 0
31249
15 16 1 0
31250
16 17 1 0
31251
17 18 1 0
31252
18 19 1 0
31253
18 20 1 0
31254
20 21 1 0
31255
20 22 1 0
31256
22 23 1 0
31257
22 24 1 0
31258
24 25 1 0
31259
16 26 1 0
31260
26 6 1 0
31261
26 27 2 0
31262
27 2 1 0
31263
M END
31264
> <ID> (701)
31265
882
31266
31267
> <NAME> (701)
31268
riboflavin
31269
31270
> <SOL> (701)
31271
-3.68
31272
31273
> <SOL_classification> (701)
31274
(A) low
31275
31276
> <smiles> (701)
31277
Cc1c(C)cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2c1
31278
31279
$$$$
31280
chloramben
31281
RDKit 2D
31282
31283
12 12 0 0 0 0 0 0 0 0999 V2000
31284
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31285
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31286
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31287
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31288
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31289
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31290
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31291
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31292
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31293
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31294
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31295
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31296
1 2 2 0
31297
2 3 1 0
31298
2 4 1 0
31299
4 5 2 0
31300
5 6 1 0
31301
6 7 1 0
31302
6 8 2 0
31303
8 9 1 0
31304
9 10 1 0
31305
5 11 1 0
31306
4 12 1 0
31307
12 9 2 0
31308
M END
31309
> <ID> (702)
31310
884
31311
31312
> <NAME> (702)
31313
chloramben
31314
31315
> <SOL> (702)
31316
-2.47
31317
31318
> <SOL_classification> (702)
31319
(B) medium
31320
31321
> <smiles> (702)
31322
O=C(O)c(c(c(N)cc1Cl)Cl)c1
31323
31324
$$$$
31325
barbane
31326
RDKit 2D
31327
31328
16 16 0 0 0 0 0 0 0 0999 V2000
31329
7.7841 -8.7171 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31330
7.7858 -7.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31331
6.4876 -6.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31332
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31333
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31334
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31335
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31336
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31337
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31338
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31339
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31340
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31341
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31342
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31343
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31344
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31345
1 2 1 0
31346
2 3 1 0
31347
3 4 3 0
31348
4 5 1 0
31349
5 6 1 0
31350
6 7 1 0
31351
7 8 2 0
31352
7 9 1 0
31353
9 10 1 0
31354
10 11 2 0
31355
11 12 1 0
31356
12 13 2 0
31357
13 14 1 0
31358
14 15 1 0
31359
14 16 2 0
31360
16 10 1 0
31361
M END
31362
> <ID> (703)
31363
885
31364
31365
> <NAME> (703)
31366
barbane
31367
31368
> <SOL> (703)
31369
-4.37
31370
31371
> <SOL_classification> (703)
31372
(A) low
31373
31374
> <smiles> (703)
31375
ClCC#CCOC(=O)Nc1cccc(Cl)c1
31376
31377
$$$$
31378
tetracycline
31379
RDKit 2D
31380
31381
32 35 0 0 0 0 0 0 0 0999 V2000
31382
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31383
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31384
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31385
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31386
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31387
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31388
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31389
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31390
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31391
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31392
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31393
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31394
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31395
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31396
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31397
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31398
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31399
5.8752 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31400
5.8883 2.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31401
6.9081 0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31402
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31403
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31404
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31405
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31406
-4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31407
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31408
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31409
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31410
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31411
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31412
-0.8540 -2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31413
-2.9599 -2.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31414
1 2 1 0
31415
2 3 1 0
31416
2 4 1 0
31417
4 5 1 0
31418
5 6 1 0
31419
6 7 1 0
31420
7 8 1 0
31421
8 9 2 3
31422
9 10 1 0
31423
9 11 1 0
31424
11 5 1 0
31425
11 12 1 0
31426
11 13 1 0
31427
13 14 2 0
31428
13 15 1 0
31429
15 16 2 3
31430
16 4 1 0
31431
16 17 1 0
31432
15 18 1 0
31433
18 19 1 0
31434
18 20 2 0
31435
8 21 1 0
31436
21 22 2 0
31437
21 23 1 0
31438
23 24 2 0
31439
24 25 1 0
31440
24 26 1 0
31441
26 27 2 0
31442
27 28 1 0
31443
28 29 2 0
31444
29 23 1 0
31445
29 30 1 0
31446
30 7 1 0
31447
30 31 1 0
31448
30 32 1 0
31449
M END
31450
> <ID> (704)
31451
886
31452
31453
> <NAME> (704)
31454
tetracycline
31455
31456
> <SOL> (704)
31457
-3.12
31458
31459
> <SOL_classification> (704)
31460
(A) low
31461
31462
> <smiles> (704)
31463
CN(C)C2C1CC4C(=C(O)C1(O)C(=O)C(=C2O)C(N)=O)C(=O)c3c(O)cccc3C4(C)O
31464
31465
$$$$
31466
oxytetracycline
31467
RDKit 2D
31468
31469
33 36 0 0 0 0 0 0 0 0999 V2000
31470
5.8814 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31471
5.8722 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31472
6.9070 0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31473
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31474
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31475
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31476
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31477
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31478
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31479
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31480
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31481
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31482
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31483
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31484
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31485
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31486
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31487
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31488
-2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31489
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31490
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31491
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31492
-4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31493
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31494
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31495
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31496
-0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31497
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31498
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31499
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31500
0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31501
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31502
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31503
1 2 2 0
31504
2 3 1 0
31505
2 4 1 0
31506
4 5 2 3
31507
5 6 1 0
31508
5 7 1 0
31509
7 8 1 0
31510
8 9 1 0
31511
8 10 1 0
31512
7 11 1 0
31513
11 12 1 0
31514
12 13 1 0
31515
12 14 1 0
31516
14 15 1 0
31517
14 16 2 3
31518
16 17 1 0
31519
17 18 1 0
31520
18 19 1 0
31521
18 20 1 0
31522
20 21 2 0
31523
21 22 1 0
31524
22 23 1 0
31525
22 24 2 0
31526
24 25 1 0
31527
20 26 1 0
31528
26 25 2 0
31529
18 27 1 0
31530
16 28 1 0
31531
28 21 1 0
31532
28 29 2 0
31533
11 30 1 0
31534
30 17 1 0
31535
30 31 1 0
31536
4 32 1 0
31537
32 12 1 0
31538
32 33 2 0
31539
M END
31540
> <ID> (705)
31541
887
31542
31543
> <NAME> (705)
31544
oxytetracycline
31545
31546
> <SOL> (705)
31547
-3.14
31548
31549
> <SOL_classification> (705)
31550
(A) low
31551
31552
> <smiles> (705)
31553
O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4)C)C3=O)C2O)C1=O
31554
31555
$$$$
31556
L-tryptophan
31557
RDKit 2D
31558
31559
12 12 0 0 0 0 0 0 0 0999 V2000
31560
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31561
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31562
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31563
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31564
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31565
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31566
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31567
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31568
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31569
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31570
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31571
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31572
1 2 2 0
31573
2 3 1 0
31574
2 4 1 0
31575
4 5 1 0
31576
4 6 1 0
31577
6 7 1 0
31578
7 8 2 0
31579
8 9 1 0
31580
9 10 2 0
31581
10 11 1 0
31582
7 12 1 0
31583
12 11 2 0
31584
M END
31585
> <ID> (706)
31586
889
31587
31588
> <NAME> (706)
31589
L-tryptophan
31590
31591
> <SOL> (706)
31592
-1.23
31593
31594
> <SOL_classification> (706)
31595
(B) medium
31596
31597
> <smiles> (706)
31598
O=C(O)C(N)Cc(cccc1)c1
31599
31600
$$$$
31601
mebendazole
31602
RDKit 2D
31603
31604
22 24 0 0 0 0 0 0 0 0999 V2000
31605
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31606
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31607
-3.6187 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31608
-4.6549 -0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31609
-3.6267 -2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31610
-4.9282 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31611
-4.9331 -5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31612
-3.6365 -5.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31613
-2.3350 -5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31614
-2.3301 -3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31615
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31616
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31617
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31618
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31619
4.0872 0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31620
4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31621
4.2606 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31622
6.3513 -1.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31623
6.9616 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31624
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31625
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31626
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31627
1 2 2 0
31628
2 3 1 0
31629
3 4 2 0
31630
3 5 1 0
31631
5 6 2 0
31632
6 7 1 0
31633
7 8 2 0
31634
8 9 1 0
31635
9 10 2 0
31636
10 5 1 0
31637
2 11 1 0
31638
11 12 2 0
31639
12 13 1 0
31640
13 14 2 0
31641
14 15 1 0
31642
15 16 1 0
31643
16 17 2 0
31644
16 18 1 0
31645
18 19 1 0
31646
14 20 1 0
31647
20 21 1 0
31648
21 12 1 0
31649
21 22 2 0
31650
22 1 1 0
31651
M END
31652
> <ID> (707)
31653
890
31654
31655
> <NAME> (707)
31656
mebendazole
31657
31658
> <SOL> (707)
31659
-3.88
31660
31661
> <SOL_classification> (707)
31662
(A) low
31663
31664
> <smiles> (707)
31665
c1c(C(=O)c3ccccc3)cc2nc(NC(=O)OC)n(H)c2c1
31666
31667
$$$$
31668
diphenamid
31669
RDKit 2D
31670
31671
18 19 0 0 0 0 0 0 0 0999 V2000
31672
3.8920 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31673
3.8934 -3.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31674
4.9335 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31675
2.5949 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31676
1.5548 -3.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31677
2.5966 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31678
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31679
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31680
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31681
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31682
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31683
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31684
3.8990 -0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31685
3.9042 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31686
5.2058 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31687
6.5023 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31688
6.4972 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31689
5.1956 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31690
1 2 1 0
31691
2 3 1 0
31692
2 4 1 0
31693
4 5 2 0
31694
4 6 1 0
31695
6 7 1 0
31696
7 8 2 0
31697
8 9 1 0
31698
9 10 2 0
31699
10 11 1 0
31700
11 12 2 0
31701
12 7 1 0
31702
6 13 1 0
31703
13 14 2 0
31704
14 15 1 0
31705
15 16 2 0
31706
16 17 1 0
31707
17 18 2 0
31708
18 13 1 0
31709
M END
31710
> <ID> (708)
31711
891
31712
31713
> <NAME> (708)
31714
diphenamid
31715
31716
> <SOL> (708)
31717
-2.98
31718
31719
> <SOL_classification> (708)
31720
(B) medium
31721
31722
> <smiles> (708)
31723
CN(C)C(=O)C(c1ccccc1)c2ccccc2
31724
31725
$$$$
31726
triallate
31727
RDKit 2D
31728
31729
16 15 0 0 0 0 0 0 0 0999 V2000
31730
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31731
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31732
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31733
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31734
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31735
3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31736
1.5649 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31737
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31738
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31739
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31740
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31741
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31742
7.7999 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31743
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31744
10.1394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31745
9.0999 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31746
1 2 1 0
31747
2 3 1 0
31748
2 4 1 0
31749
4 5 1 0
31750
5 6 1 0
31751
5 7 1 0
31752
4 8 1 0
31753
8 9 2 0
31754
8 10 1 0
31755
10 11 1 0
31756
11 12 1 0
31757
12 13 1 0
31758
12 14 2 3
31759
14 15 1 0
31760
14 16 1 0
31761
M END
31762
> <ID> (709)
31763
892
31764
31765
> <NAME> (709)
31766
triallate
31767
31768
> <SOL> (709)
31769
-4.88
31770
31771
> <SOL_classification> (709)
31772
(A) low
31773
31774
> <smiles> (709)
31775
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
31776
31777
$$$$
31778
methionine
31779
RDKit 2D
31780
31781
9 8 0 0 0 0 0 0 0 0999 V2000
31782
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31783
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31784
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31785
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31786
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31787
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31788
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31789
6.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31790
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31791
1 2 2 0
31792
2 3 1 0
31793
2 4 1 0
31794
4 5 1 0
31795
4 6 1 0
31796
6 7 1 0
31797
7 8 1 0
31798
8 9 1 0
31799
M END
31800
> <ID> (710)
31801
894
31802
31803
> <NAME> (710)
31804
methionine
31805
31806
> <SOL> (710)
31807
-0.42
31808
31809
> <SOL_classification> (710)
31810
(C) high
31811
31812
> <smiles> (710)
31813
O=C(O)C(N)CCSC
31814
31815
$$$$
31816
pedulate
31817
RDKit 2D
31818
31819
13 12 0 0 0 0 0 0 0 0999 V2000
31820
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31821
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31822
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31823
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31824
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31825
5.1969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31826
4.1568 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31827
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31828
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31829
7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31830
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31831
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31832
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31833
1 2 1 0
31834
2 3 1 0
31835
3 4 1 0
31836
4 5 1 0
31837
5 6 1 0
31838
6 7 1 0
31839
5 8 1 0
31840
8 9 2 0
31841
8 10 1 0
31842
10 11 1 0
31843
11 12 1 0
31844
12 13 1 0
31845
M END
31846
> <ID> (711)
31847
895
31848
31849
> <NAME> (711)
31850
pedulate
31851
31852
> <SOL> (711)
31853
-3.35
31854
31855
> <SOL_classification> (711)
31856
(A) low
31857
31858
> <smiles> (711)
31859
CCCCN(CC)C(=O)SCCC
31860
31861
$$$$
31862
methyl_nicotinate
31863
RDKit 2D
31864
31865
10 10 0 0 0 0 0 0 0 0999 V2000
31866
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31867
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31868
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31869
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31870
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31871
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31872
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31873
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31874
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31875
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31876
1 2 2 0
31877
2 3 1 0
31878
3 4 1 0
31879
2 5 1 0
31880
5 6 2 0
31881
6 7 1 0
31882
7 8 2 0
31883
8 9 1 0
31884
5 10 1 0
31885
10 9 2 0
31886
M END
31887
> <ID> (712)
31888
896
31889
31890
> <NAME> (712)
31891
methyl_nicotinate
31892
31893
> <SOL> (712)
31894
-0.46
31895
31896
> <SOL_classification> (712)
31897
(C) high
31898
31899
> <smiles> (712)
31900
O=C(OC)c(cccn1)c1
31901
31902
$$$$
31903
propyl-p-aminobenzoate
31904
RDKit 2D
31905
31906
13 13 0 0 0 0 0 0 0 0999 V2000
31907
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31908
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31909
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31910
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31911
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31912
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31913
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31914
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31915
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31916
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31917
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31918
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31919
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31920
1 2 1 0
31921
2 3 1 0
31922
3 4 1 0
31923
4 5 1 0
31924
5 6 2 0
31925
5 7 1 0
31926
7 8 2 0
31927
8 9 1 0
31928
9 10 2 0
31929
10 11 1 0
31930
10 12 1 0
31931
12 13 2 0
31932
13 7 1 0
31933
M END
31934
> <ID> (713)
31935
897
31936
31937
> <NAME> (713)
31938
propyl-p-aminobenzoate
31939
31940
> <SOL> (713)
31941
-2.33
31942
31943
> <SOL_classification> (713)
31944
(B) medium
31945
31946
> <smiles> (713)
31947
CCCOC(=O)c1ccc(N)cc1
31948
31949
$$$$
31950
gamma-butyrolactone
31951
RDKit 2D
31952
31953
6 6 0 0 0 0 0 0 0 0999 V2000
31954
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31955
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31956
1.2135 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31957
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31958
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31959
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31960
1 2 2 0
31961
2 3 1 0
31962
3 4 1 0
31963
4 5 1 0
31964
2 6 1 0
31965
6 5 1 0
31966
M END
31967
> <ID> (714)
31968
899
31969
31970
> <NAME> (714)
31971
gamma-butyrolactone
31972
31973
> <SOL> (714)
31974
1.07
31975
31976
> <SOL_classification> (714)
31977
(C) high
31978
31979
> <smiles> (714)
31980
O=C(OCC1)C1
31981
31982
$$$$
31983
methyl_gallate
31984
RDKit 2D
31985
31986
13 13 0 0 0 0 0 0 0 0999 V2000
31987
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31988
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31989
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31990
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31991
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31992
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31993
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31994
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31995
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31996
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31997
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31998
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31999
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32000
1 2 2 0
32001
2 3 1 0
32002
3 4 1 0
32003
2 5 1 0
32004
5 6 2 0
32005
6 7 1 0
32006
7 8 1 0
32007
7 9 2 0
32008
9 10 1 0
32009
9 11 1 0
32010
11 12 1 0
32011
5 13 1 0
32012
13 11 2 0
32013
M END
32014
> <ID> (715)
32015
900
32016
32017
> <NAME> (715)
32018
methyl_gallate
32019
32020
> <SOL> (715)
32021
-1.24
32022
32023
> <SOL_classification> (715)
32024
(B) medium
32025
32026
> <smiles> (715)
32027
O=C(OC)c(cc(O)c(O)c1O)c1
32028
32029
$$$$
32030
methyl-4-hydroxybenzoate
32031
RDKit 2D
32032
32033
11 11 0 0 0 0 0 0 0 0999 V2000
32034
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32035
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32036
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32037
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32038
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32039
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32040
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32041
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32042
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32043
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32044
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32045
1 2 2 0
32046
2 3 1 0
32047
3 4 1 0
32048
2 5 1 0
32049
5 6 2 0
32050
6 7 1 0
32051
7 8 2 0
32052
8 9 1 0
32053
8 10 1 0
32054
5 11 1 0
32055
11 10 2 0
32056
M END
32057
> <ID> (716)
32058
901
32059
32060
> <NAME> (716)
32061
methyl-4-hydroxybenzoate
32062
32063
> <SOL> (716)
32064
-1.78
32065
32066
> <SOL_classification> (716)
32067
(B) medium
32068
32069
> <smiles> (716)
32070
O=C(OC)c(ccc(O)c1)c1
32071
32072
$$$$
32073
ethyl_cinnamate
32074
RDKit 2D
32075
32076
13 13 0 0 0 0 0 0 0 0999 V2000
32077
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32078
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32079
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32080
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32081
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32082
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32083
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32084
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32085
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32086
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32087
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32088
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32089
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32090
1 2 2 0
32091
2 3 1 0
32092
3 4 1 0
32093
4 5 1 0
32094
2 6 1 0
32095
6 7 2 3
32096
7 8 1 0
32097
8 9 2 0
32098
9 10 1 0
32099
10 11 2 0
32100
11 12 1 0
32101
8 13 1 0
32102
13 12 2 0
32103
M END
32104
> <ID> (717)
32105
902
32106
32107
> <NAME> (717)
32108
ethyl_cinnamate
32109
32110
> <SOL> (717)
32111
-3
32112
32113
> <SOL_classification> (717)
32114
(A) low
32115
32116
> <smiles> (717)
32117
O=C(OCC)C=Cc(cccc1)c1
32118
32119
$$$$
32120
diethyl_succinate
32121
RDKit 2D
32122
32123
12 11 0 0 0 0 0 0 0 0999 V2000
32124
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32125
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32126
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32127
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32128
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32129
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32130
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32131
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32132
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32133
9.0999 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32134
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32135
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32136
1 2 2 0
32137
2 3 1 0
32138
3 4 1 0
32139
4 5 1 0
32140
2 6 1 0
32141
6 7 1 0
32142
7 8 1 0
32143
8 9 2 0
32144
8 10 1 0
32145
10 11 1 0
32146
11 12 1 0
32147
M END
32148
> <ID> (718)
32149
904
32150
32151
> <NAME> (718)
32152
diethyl_succinate
32153
32154
> <SOL> (718)
32155
-0.96
32156
32157
> <SOL_classification> (718)
32158
(C) high
32159
32160
> <smiles> (718)
32161
O=C(OCC)CCC(=O)OCC
32162
32163
$$$$
32164
diallyl_phthalate
32165
RDKit 2D
32166
32167
18 18 0 0 0 0 0 0 0 0999 V2000
32168
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32169
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32170
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32171
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32172
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32173
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32174
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32175
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32176
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32177
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32178
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32179
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32180
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32181
2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32182
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32183
3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32184
4.9291 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32185
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32186
1 2 2 0
32187
2 3 1 0
32188
3 4 1 0
32189
4 5 1 0
32190
5 6 2 0
32191
2 7 1 0
32192
7 8 2 0
32193
8 9 1 0
32194
9 10 2 0
32195
10 11 1 0
32196
8 12 1 0
32197
12 13 2 0
32198
12 14 1 0
32199
14 15 1 0
32200
15 16 1 0
32201
16 17 2 0
32202
7 18 1 0
32203
18 11 2 0
32204
M END
32205
> <ID> (719)
32206
905
32207
32208
> <NAME> (719)
32209
diallyl_phthalate
32210
32211
> <SOL> (719)
32212
-3.13
32213
32214
> <SOL_classification> (719)
32215
(A) low
32216
32217
> <smiles> (719)
32218
O=C(OCC=C)c(c(ccc1)C(=O)OCC=C)c1
32219
32220
$$$$
32221
butyl_benzoate
32222
RDKit 2D
32223
32224
13 13 0 0 0 0 0 0 0 0999 V2000
32225
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32226
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32227
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32228
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32229
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32230
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32231
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32232
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32233
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32234
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32235
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32236
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32237
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32238
1 2 2 0
32239
2 3 1 0
32240
3 4 1 0
32241
4 5 1 0
32242
5 6 1 0
32243
6 7 1 0
32244
2 8 1 0
32245
8 9 2 0
32246
9 10 1 0
32247
10 11 2 0
32248
11 12 1 0
32249
8 13 1 0
32250
13 12 2 0
32251
M END
32252
> <ID> (720)
32253
906
32254
32255
> <NAME> (720)
32256
butyl_benzoate
32257
32258
> <SOL> (720)
32259
-3.48
32260
32261
> <SOL_classification> (720)
32262
(A) low
32263
32264
> <smiles> (720)
32265
O=C(OCCCC)c(cccc1)c1
32266
32267
$$$$
32268
methyl-4-aminobenzoate
32269
RDKit 2D
32270
32271
11 11 0 0 0 0 0 0 0 0999 V2000
32272
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32273
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32274
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32275
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32276
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32277
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32278
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32279
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32280
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32281
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32282
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32283
1 2 2 0
32284
2 3 1 0
32285
3 4 1 0
32286
2 5 1 0
32287
5 6 2 0
32288
6 7 1 0
32289
7 8 2 0
32290
8 9 1 0
32291
8 10 1 0
32292
5 11 1 0
32293
11 10 2 0
32294
M END
32295
> <ID> (721)
32296
907
32297
32298
> <NAME> (721)
32299
methyl-4-aminobenzoate
32300
32301
> <SOL> (721)
32302
-1.59
32303
32304
> <SOL_classification> (721)
32305
(B) medium
32306
32307
> <smiles> (721)
32308
O=C(OC)c(ccc(N)c1)c1
32309
32310
$$$$
32311
hexyl-4-aminobenzoate
32312
RDKit 2D
32313
32314
16 16 0 0 0 0 0 0 0 0999 V2000
32315
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32316
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32317
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32318
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32319
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32320
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32321
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32322
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32323
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32324
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32325
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32326
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32327
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32328
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32329
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32330
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32331
1 2 1 0
32332
2 3 1 0
32333
3 4 1 0
32334
4 5 1 0
32335
5 6 1 0
32336
6 7 1 0
32337
7 8 1 0
32338
8 9 2 0
32339
8 10 1 0
32340
10 11 2 0
32341
11 12 1 0
32342
12 13 2 0
32343
13 14 1 0
32344
13 15 1 0
32345
15 16 2 0
32346
16 10 1 0
32347
M END
32348
> <ID> (722)
32349
909
32350
32351
> <NAME> (722)
32352
hexyl-4-aminobenzoate
32353
32354
> <SOL> (722)
32355
-3.95
32356
32357
> <SOL_classification> (722)
32358
(A) low
32359
32360
> <smiles> (722)
32361
CCCCCCOC(=O)c1ccc(N)cc1
32362
32363
$$$$
32364
heptyl-4-aminobenzoate
32365
RDKit 2D
32366
32367
17 17 0 0 0 0 0 0 0 0999 V2000
32368
7.5213 -10.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32369
6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32370
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32371
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32372
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32373
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32374
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32375
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32376
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32377
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32378
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32379
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32380
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32381
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32382
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32383
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32384
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32385
1 2 1 0
32386
2 3 1 0
32387
3 4 1 0
32388
4 5 1 0
32389
5 6 1 0
32390
6 7 1 0
32391
7 8 1 0
32392
8 9 1 0
32393
9 10 2 0
32394
9 11 1 0
32395
11 12 2 0
32396
12 13 1 0
32397
13 14 2 0
32398
14 15 1 0
32399
14 16 1 0
32400
16 17 2 0
32401
17 11 1 0
32402
M END
32403
> <ID> (723)
32404
910
32405
32406
> <NAME> (723)
32407
heptyl-4-aminobenzoate
32408
32409
> <SOL> (723)
32410
-4.6
32411
32412
> <SOL_classification> (723)
32413
(A) low
32414
32415
> <smiles> (723)
32416
CCCCCCCOC(=O)c1ccc(N)cc1
32417
32418
$$$$
32419
octyl-4-aminobenzoate
32420
RDKit 2D
32421
32422
18 18 0 0 0 0 0 0 0 0999 V2000
32423
7.7798 -11.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32424
7.7815 -10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32425
6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32426
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32427
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32428
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32429
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32430
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32431
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32432
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32433
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32434
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32435
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32436
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32437
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32438
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32439
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32440
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32441
1 2 1 0
32442
2 3 1 0
32443
3 4 1 0
32444
4 5 1 0
32445
5 6 1 0
32446
6 7 1 0
32447
7 8 1 0
32448
8 9 1 0
32449
9 10 1 0
32450
10 11 2 0
32451
10 12 1 0
32452
12 13 2 0
32453
13 14 1 0
32454
14 15 2 0
32455
15 16 1 0
32456
15 17 1 0
32457
17 18 2 0
32458
18 12 1 0
32459
M END
32460
> <ID> (724)
32461
911
32462
32463
> <NAME> (724)
32464
octyl-4-aminobenzoate
32465
32466
> <SOL> (724)
32467
-5.4
32468
32469
> <SOL_classification> (724)
32470
(A) low
32471
32472
> <smiles> (724)
32473
CCCCCCCCOC(=O)c1ccc(N)cc1
32474
32475
$$$$
32476
salicylanilide
32477
RDKit 2D
32478
32479
16 17 0 0 0 0 0 0 0 0999 V2000
32480
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32481
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32482
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32483
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32484
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32485
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32486
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32487
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32488
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32489
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32490
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32491
2.8542 -5.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32492
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32493
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32494
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32495
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32496
1 2 2 0
32497
2 3 1 0
32498
3 4 1 0
32499
4 5 2 0
32500
5 6 1 0
32501
6 7 2 0
32502
7 8 1 0
32503
4 9 1 0
32504
9 8 2 0
32505
2 10 1 0
32506
10 11 2 0
32507
11 12 1 0
32508
11 13 1 0
32509
13 14 2 0
32510
14 15 1 0
32511
10 16 1 0
32512
16 15 2 0
32513
M END
32514
> <ID> (725)
32515
912
32516
32517
> <NAME> (725)
32518
salicylanilide
32519
32520
> <SOL> (725)
32521
-3.59
32522
32523
> <SOL_classification> (725)
32524
(A) low
32525
32526
> <smiles> (725)
32527
O=C(Nc(cccc1)c1)c(c(O)ccc2)c2
32528
32529
$$$$
32530
phenylhydroxylamine
32531
RDKit 2D
32532
32533
8 8 0 0 0 0 0 0 0 0999 V2000
32534
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32535
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32536
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32537
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32538
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32539
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32540
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32541
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32542
1 2 1 0
32543
2 3 1 0
32544
3 4 2 0
32545
4 5 1 0
32546
5 6 2 0
32547
6 7 1 0
32548
3 8 1 0
32549
8 7 2 0
32550
M END
32551
> <ID> (726)
32552
914
32553
32554
> <NAME> (726)
32555
phenylhydroxylamine
32556
32557
> <SOL> (726)
32558
-0.74
32559
32560
> <SOL_classification> (726)
32561
(C) high
32562
32563
> <smiles> (726)
32564
ONc(cccc1)c1
32565
32566
$$$$
32567
thioanisole
32568
RDKit 2D
32569
32570
8 8 0 0 0 0 0 0 0 0999 V2000
32571
2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32572
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32573
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32574
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32575
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32576
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32577
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32578
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32579
1 2 1 0
32580
2 3 2 0
32581
3 4 1 0
32582
4 5 2 0
32583
5 6 1 0
32584
2 7 1 0
32585
7 6 2 0
32586
1 8 1 0
32587
M END
32588
> <ID> (727)
32589
915
32590
32591
> <NAME> (727)
32592
thioanisole
32593
32594
> <SOL> (727)
32595
-2.39
32596
32597
> <SOL_classification> (727)
32598
(B) medium
32599
32600
> <smiles> (727)
32601
S(c(cccc1)c1)C
32602
32603
$$$$
32604
formanilide
32605
RDKit 2D
32606
32607
9 9 0 0 0 0 0 0 0 0999 V2000
32608
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32609
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32610
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32611
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32612
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32613
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32614
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32615
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32616
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32617
1 2 2 0
32618
2 3 1 0
32619
3 4 1 0
32620
4 5 2 0
32621
5 6 1 0
32622
6 7 2 0
32623
7 8 1 0
32624
4 9 1 0
32625
9 8 2 0
32626
M END
32627
> <ID> (728)
32628
916
32629
32630
> <NAME> (728)
32631
formanilide
32632
32633
> <SOL> (728)
32634
-0.68
32635
32636
> <SOL_classification> (728)
32637
(C) high
32638
32639
> <smiles> (728)
32640
O=CNc(cccc1)c1
32641
32642
$$$$
32643
N-acetylsulfanilamide
32644
RDKit 2D
32645
32646
14 14 0 0 0 0 0 0 0 0999 V2000
32647
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32648
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32649
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32650
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32651
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32652
-1.3064 4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32653
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32654
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32655
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32656
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32657
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32658
-1.0388 -3.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32659
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32660
0.0006 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32661
1 2 2 0
32662
2 3 1 0
32663
3 4 1 0
32664
4 5 1 0
32665
5 6 2 0
32666
5 7 1 0
32667
3 8 2 0
32668
8 9 1 0
32669
9 10 2 0
32670
10 1 1 0
32671
10 11 1 0
32672
11 12 2 0
32673
11 13 2 0
32674
11 14 1 0
32675
M END
32676
> <ID> (729)
32677
917
32678
32679
> <NAME> (729)
32680
N-acetylsulfanilamide
32681
32682
> <SOL> (729)
32683
-1.61
32684
32685
> <SOL_classification> (729)
32686
(B) medium
32687
32688
> <smiles> (729)
32689
c1cc(NC(=O)C)ccc1S(=O)(=O)N
32690
32691
$$$$
32692
3-methylacetanilide
32693
RDKit 2D
32694
32695
11 11 0 0 0 0 0 0 0 0999 V2000
32696
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32697
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32698
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32699
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32700
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32701
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32702
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32703
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32704
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32705
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32706
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32707
1 2 2 0
32708
2 3 1 0
32709
3 4 1 0
32710
4 5 2 0
32711
5 6 1 0
32712
6 7 2 0
32713
7 8 1 0
32714
8 9 1 0
32715
4 10 1 0
32716
10 8 2 0
32717
2 11 1 0
32718
M END
32719
> <ID> (730)
32720
919
32721
32722
> <NAME> (730)
32723
3-methylacetanilide
32724
32725
> <SOL> (730)
32726
-2.09
32727
32728
> <SOL_classification> (730)
32729
(B) medium
32730
32731
> <smiles> (730)
32732
O=C(Nc(cccc1C)c1)C
32733
32734
$$$$
32735
2-nitroacetanilide
32736
RDKit 2D
32737
32738
13 13 0 0 0 0 0 0 0 0999 V2000
32739
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32740
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32741
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32742
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32743
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32744
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32745
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32746
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32747
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32748
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32749
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32750
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32751
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32752
1 2 2 0
32753
2 3 1 0
32754
3 4 1 0
32755
4 5 2 0
32756
5 6 1 0
32757
6 7 1 0
32758
6 8 2 0
32759
5 9 1 0
32760
9 10 2 0
32761
10 11 1 0
32762
4 12 1 0
32763
12 11 2 0
32764
2 13 1 0
32765
M CHG 2 6 1 7 -1
32766
M END
32767
> <ID> (731)
32768
920
32769
32770
> <NAME> (731)
32771
2-nitroacetanilide
32772
32773
> <SOL> (731)
32774
-1.91
32775
32776
> <SOL_classification> (731)
32777
(B) medium
32778
32779
> <smiles> (731)
32780
O=C(Nc(c(N(=O)=O)ccc1)c1)C
32781
32782
$$$$
32783
N-methylacetanilide
32784
RDKit 2D
32785
32786
11 11 0 0 0 0 0 0 0 0999 V2000
32787
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32788
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32789
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32790
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32791
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32792
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32793
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32794
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32795
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32796
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32797
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32798
1 2 2 0
32799
2 3 1 0
32800
3 4 1 0
32801
4 5 2 0
32802
5 6 1 0
32803
6 7 2 0
32804
7 8 1 0
32805
4 9 1 0
32806
9 8 2 0
32807
3 10 1 0
32808
2 11 1 0
32809
M END
32810
> <ID> (732)
32811
921
32812
32813
> <NAME> (732)
32814
N-methylacetanilide
32815
32816
> <SOL> (732)
32817
-0.95
32818
32819
> <SOL_classification> (732)
32820
(C) high
32821
32822
> <smiles> (732)
32823
O=C(N(c(cccc1)c1)C)C
32824
32825
$$$$
32826
2-hydroxyacetanilide
32827
RDKit 2D
32828
32829
11 11 0 0 0 0 0 0 0 0999 V2000
32830
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32831
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32832
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32833
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32834
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32835
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32836
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32837
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32838
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32839
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32840
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32841
1 2 2 0
32842
2 3 1 0
32843
3 4 1 0
32844
4 5 2 0
32845
5 6 1 0
32846
5 7 1 0
32847
7 8 2 0
32848
8 9 1 0
32849
4 10 1 0
32850
10 9 2 0
32851
2 11 1 0
32852
M END
32853
> <ID> (733)
32854
922
32855
32856
> <NAME> (733)
32857
2-hydroxyacetanilide
32858
32859
> <SOL> (733)
32860
-2.24
32861
32862
> <SOL_classification> (733)
32863
(B) medium
32864
32865
> <smiles> (733)
32866
O=C(Nc(c(O)ccc1)c1)C
32867
32868
$$$$
32869
naepaine
32870
RDKit 2D
32871
32872
18 18 0 0 0 0 0 0 0 0999 V2000
32873
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32874
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32875
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32876
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32877
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32878
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32879
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32880
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32881
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32882
1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32883
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32884
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32885
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32886
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32887
3.9148 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32888
5.2157 -10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32889
5.2188 -11.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32890
6.2588 -12.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32891
1 2 2 0
32892
2 3 1 0
32893
3 4 1 0
32894
3 5 2 0
32895
5 6 1 0
32896
6 7 2 0
32897
7 1 1 0
32898
7 8 1 0
32899
8 9 2 0
32900
8 10 1 0
32901
10 11 1 0
32902
11 12 1 0
32903
12 13 1 0
32904
13 14 1 0
32905
14 15 1 0
32906
15 16 1 0
32907
16 17 1 0
32908
17 18 1 0
32909
M END
32910
> <ID> (734)
32911
924
32912
32913
> <NAME> (734)
32914
naepaine
32915
32916
> <SOL> (734)
32917
-3.27
32918
32919
> <SOL_classification> (734)
32920
(A) low
32921
32922
> <smiles> (734)
32923
c1cc(N)ccc1C(=O)OCCNCCCCC
32924
32925
$$$$
32926
nimetazepam
32927
RDKit 2D
32928
32929
22 24 0 0 0 0 0 0 0 0999 V2000
32930
-2.8315 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32931
-2.8315 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32932
-4.1292 -1.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32933
-4.1273 -2.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32934
-5.1695 -0.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32935
-1.4884 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32936
0.0000 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32937
0.7442 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32938
0.2177 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32939
1.1747 -4.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32940
0.6526 -5.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32941
-0.8262 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32942
-1.7830 -4.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32943
-1.2610 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32944
2.2325 -1.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32945
2.9404 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32946
2.2507 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32947
2.9804 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32948
0.7805 1.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32949
0.3830 2.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32950
0.0000 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32951
-1.4884 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32952
1 2 2 0
32953
2 3 1 0
32954
3 4 1 0
32955
3 5 2 0
32956
2 6 1 0
32957
6 7 2 0
32958
7 8 1 0
32959
8 9 1 0
32960
9 10 2 0
32961
10 11 1 0
32962
11 12 2 0
32963
12 13 1 0
32964
13 14 2 0
32965
14 9 1 0
32966
8 15 2 3
32967
15 16 1 0
32968
16 17 1 0
32969
17 18 2 0
32970
17 19 1 0
32971
19 20 1 0
32972
19 21 1 0
32973
21 7 1 0
32974
21 22 2 0
32975
22 1 1 0
32976
M CHG 2 3 1 4 -1
32977
M END
32978
> <ID> (735)
32979
925
32980
32981
> <NAME> (735)
32982
nimetazepam
32983
32984
> <SOL> (735)
32985
-3.8
32986
32987
> <SOL_classification> (735)
32988
(A) low
32989
32990
> <smiles> (735)
32991
c1c(N(=O)(=O))cc2C(c3ccccc3)=NCC(=O)N(C)c2c1
32992
32993
$$$$
32994
stadacaine
32995
RDKit 2D
32996
32997
21 21 0 0 0 0 0 0 0 0999 V2000
32998
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32999
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33000
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33001
-0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33002
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33003
-1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33004
-2.6078 5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33005
-2.6103 7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33006
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33007
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33008
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33009
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33010
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33011
1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33012
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33013
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33014
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33015
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33016
3.9142 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33017
1.3140 -8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33018
1.3178 -9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33019
1 2 2 0
33020
2 3 1 0
33021
3 4 1 0
33022
4 5 1 0
33023
5 6 1 0
33024
6 7 1 0
33025
7 8 1 0
33026
3 9 2 0
33027
9 10 1 0
33028
10 11 2 0
33029
11 1 1 0
33030
11 12 1 0
33031
12 13 2 0
33032
12 14 1 0
33033
14 15 1 0
33034
15 16 1 0
33035
16 17 1 0
33036
17 18 1 0
33037
18 19 1 0
33038
17 20 1 0
33039
20 21 1 0
33040
M END
33041
> <ID> (736)
33042
926
33043
33044
> <NAME> (736)
33045
stadacaine
33046
33047
> <SOL> (736)
33048
-3.84
33049
33050
> <SOL_classification> (736)
33051
(A) low
33052
33053
> <smiles> (736)
33054
c1cc(OCCCC)ccc1C(=O)OCCN(CC)CC
33055
33056
$$$$
33057
tripelenamine
33058
RDKit 2D
33059
33060
19 20 0 0 0 0 0 0 0 0999 V2000
33061
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33062
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33063
2.5966 1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33064
3.8990 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33065
5.1966 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33066
6.4994 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33067
7.7947 1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33068
7.7874 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33069
6.4848 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33070
5.1894 3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33071
2.5949 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33072
3.8933 3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33073
3.8916 5.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33074
4.9298 5.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33075
2.8515 5.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33076
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33077
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33078
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33079
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33080
1 2 2 0
33081
2 3 1 0
33082
3 4 1 0
33083
4 5 1 0
33084
5 6 2 0
33085
6 7 1 0
33086
7 8 2 0
33087
8 9 1 0
33088
5 10 1 0
33089
10 9 2 0
33090
3 11 1 0
33091
11 12 1 0
33092
12 13 1 0
33093
13 14 1 0
33094
13 15 1 0
33095
2 16 1 0
33096
16 17 2 0
33097
17 18 1 0
33098
1 19 1 0
33099
19 18 2 0
33100
M END
33101
> <ID> (737)
33102
927
33103
33104
> <NAME> (737)
33105
tripelenamine
33106
33107
> <SOL> (737)
33108
-2.64
33109
33110
> <SOL_classification> (737)
33111
(B) medium
33112
33113
> <smiles> (737)
33114
n(c(N(Cc(cccc1)c1)CCN(C)C)ccc2)c2
33115
33116
$$$$
33117
medrogestone
33118
RDKit 2D
33119
33120
25 28 0 0 0 0 0 0 0 0999 V2000
33121
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33122
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33123
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33124
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33125
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33126
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33127
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33128
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33129
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33130
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33131
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33132
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33133
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33134
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33135
5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33136
4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33137
2.2469 3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33138
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33139
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33140
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33141
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33142
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33143
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33144
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33145
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33146
1 2 1 0
33147
2 3 2 0
33148
2 4 1 0
33149
4 5 2 3
33150
5 6 1 0
33151
6 7 1 0
33152
6 8 2 3
33153
8 9 1 0
33154
9 10 1 0
33155
10 11 1 0
33156
11 12 1 0
33157
12 13 1 0
33158
13 14 1 0
33159
14 15 2 0
33160
14 16 1 0
33161
13 17 1 0
33162
13 18 1 0
33163
18 10 1 0
33164
18 19 1 0
33165
18 20 1 0
33166
20 21 1 0
33167
21 22 1 0
33168
22 9 1 0
33169
22 23 1 0
33170
23 5 1 0
33171
23 24 1 0
33172
23 25 1 0
33173
25 1 1 0
33174
M END
33175
> <ID> (738)
33176
929
33177
33178
> <NAME> (738)
33179
medrogestone
33180
33181
> <SOL> (738)
33182
-5.27
33183
33184
> <SOL_classification> (738)
33185
(A) low
33186
33187
> <smiles> (738)
33188
C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(C)C4(C)CCC3C2(C)C1
33189
33190
$$$$
33191
megestrol_acetate
33192
RDKit 2D
33193
33194
28 31 0 0 0 0 0 0 0 0999 V2000
33195
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33196
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33197
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33198
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33199
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33200
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33201
-0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33202
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33203
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33204
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33205
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33206
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33207
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33208
4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33209
4.5940 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33210
5.6417 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33211
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33212
2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33213
1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33214
3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33215
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33216
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33217
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33218
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33219
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33220
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33221
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33222
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33223
1 2 1 0
33224
2 3 2 0
33225
2 4 1 0
33226
4 5 2 3
33227
5 6 1 0
33228
6 7 1 0
33229
6 8 2 3
33230
8 9 1 0
33231
9 10 1 0
33232
10 11 1 0
33233
11 12 1 0
33234
12 13 1 0
33235
13 14 1 0
33236
14 15 2 0
33237
14 16 1 0
33238
13 17 1 0
33239
17 18 1 0
33240
18 19 2 0
33241
18 20 1 0
33242
13 21 1 0
33243
21 10 1 0
33244
21 22 1 0
33245
21 23 1 0
33246
23 24 1 0
33247
24 25 1 0
33248
25 9 1 0
33249
25 26 1 0
33250
26 5 1 0
33251
26 27 1 0
33252
26 28 1 0
33253
28 1 1 0
33254
M END
33255
> <ID> (739)
33256
930
33257
33258
> <NAME> (739)
33259
megestrol_acetate
33260
33261
> <SOL> (739)
33262
-5.35
33263
33264
> <SOL_classification> (739)
33265
(A) low
33266
33267
> <smiles> (739)
33268
C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C1
33269
33270
$$$$
33271
ethylcyclohexane
33272
RDKit 2D
33273
33274
8 8 0 0 0 0 0 0 0 0999 V2000
33275
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33276
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33277
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33278
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33279
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33280
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33281
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33282
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33283
1 2 1 0
33284
2 3 1 0
33285
3 4 1 0
33286
4 5 1 0
33287
5 6 1 0
33288
6 1 1 0
33289
6 7 1 0
33290
7 8 1 0
33291
M END
33292
> <ID> (740)
33293
931
33294
33295
> <NAME> (740)
33296
ethylcyclohexane
33297
33298
> <SOL> (740)
33299
-4.25
33300
33301
> <SOL_classification> (740)
33302
(A) low
33303
33304
> <smiles> (740)
33305
C1CCCCC1CC
33306
33307
$$$$
33308
4,5-dichloroquiaiacol
33309
RDKit 2D
33310
33311
11 11 0 0 0 0 0 0 0 0999 V2000
33312
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33313
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33314
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33315
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33316
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33317
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33318
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33319
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33320
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33321
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33322
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33323
1 2 2 0
33324
2 3 1 0
33325
2 4 1 0
33326
4 5 1 0
33327
4 6 2 0
33328
6 7 1 0
33329
7 8 1 0
33330
7 9 2 0
33331
9 1 1 0
33332
9 10 1 0
33333
10 11 1 0
33334
M END
33335
> <ID> (741)
33336
932
33337
33338
> <NAME> (741)
33339
4,5-dichloroquiaiacol
33340
33341
> <SOL> (741)
33342
-2.53
33343
33344
> <SOL_classification> (741)
33345
(B) medium
33346
33347
> <smiles> (741)
33348
c1c(Cl)c(Cl)cc(O)c1OC
33349
33350
$$$$
33351
L-carvone
33352
RDKit 2D
33353
33354
11 11 0 0 0 0 0 0 0 0999 V2000
33355
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33356
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33357
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33358
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33359
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33360
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33361
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33362
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33363
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33364
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33365
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33366
1 2 2 0
33367
2 3 1 0
33368
3 4 2 3
33369
4 5 1 0
33370
5 6 1 0
33371
6 7 1 0
33372
7 8 2 0
33373
7 9 1 0
33374
3 10 1 0
33375
2 11 1 0
33376
11 6 1 0
33377
M END
33378
> <ID> (742)
33379
934
33380
33381
> <NAME> (742)
33382
L-carvone
33383
33384
> <SOL> (742)
33385
-2.06
33386
33387
> <SOL_classification> (742)
33388
(B) medium
33389
33390
> <smiles> (742)
33391
O=C(C(=CCC1C(=C)C)C)C1
33392
33393
$$$$
33394
Nitroguanidine
33395
RDKit 2D
33396
33397
7 6 0 0 0 0 0 0 0 0999 V2000
33398
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33399
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33400
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33401
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33402
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33403
4.9394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33404
3.9000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33405
1 2 1 0
33406
2 3 2 0
33407
2 4 1 0
33408
4 5 1 0
33409
5 6 2 0
33410
5 7 1 0
33411
M CHG 2 1 -1 2 1
33412
M END
33413
> <ID> (743)
33414
935
33415
33416
> <NAME> (743)
33417
Nitroguanidine
33418
33419
> <SOL> (743)
33420
-1.37
33421
33422
> <SOL_classification> (743)
33423
(B) medium
33424
33425
> <smiles> (743)
33426
O=N(=O)NC(=N)N
33427
33428
$$$$
33429
Chloroacetamide
33430
RDKit 2D
33431
33432
5 4 0 0 0 0 0 0 0 0999 V2000
33433
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33434
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33435
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33436
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33437
3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33438
1 2 2 0
33439
2 3 1 0
33440
2 4 1 0
33441
4 5 1 0
33442
M END
33443
> <ID> (744)
33444
936
33445
33446
> <NAME> (744)
33447
Chloroacetamide
33448
33449
> <SOL> (744)
33450
-0.02
33451
33452
> <SOL_classification> (744)
33453
(C) high
33454
33455
> <smiles> (744)
33456
O=C(N)CCl
33457
33458
$$$$
33459
Parabanic_Acid
33460
RDKit 2D
33461
33462
8 8 0 0 0 0 0 0 0 0999 V2000
33463
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33464
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33465
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33466
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33467
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33468
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33469
-2.3548 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33470
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33471
1 2 2 0
33472
2 3 1 0
33473
3 4 1 0
33474
4 5 2 0
33475
4 6 1 0
33476
6 7 2 0
33477
2 8 1 0
33478
8 6 1 0
33479
M END
33480
> <ID> (745)
33481
937
33482
33483
> <NAME> (745)
33484
Parabanic_Acid
33485
33486
> <SOL> (745)
33487
-0.4
33488
33489
> <SOL_classification> (745)
33490
(C) high
33491
33492
> <smiles> (745)
33493
O=C(NC(=O)C1=O)N1
33494
33495
$$$$
33496
beta-Iodopropionic_Acid
33497
RDKit 2D
33498
33499
6 5 0 0 0 0 0 0 0 0999 V2000
33500
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33501
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33502
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33503
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33504
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33505
4.9394 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
33506
1 2 2 0
33507
2 3 1 0
33508
2 4 1 0
33509
4 5 1 0
33510
5 6 1 0
33511
M END
33512
> <ID> (746)
33513
939
33514
33515
> <NAME> (746)
33516
beta-Iodopropionic_Acid
33517
33518
> <SOL> (746)
33519
-0.43
33520
33521
> <SOL_classification> (746)
33522
(C) high
33523
33524
> <smiles> (746)
33525
O=C(O)CCI
33526
33527
$$$$
33528
Nitroglycerin
33529
RDKit 2D
33530
33531
15 14 0 0 0 0 0 0 0 0999 V2000
33532
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33533
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33534
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33535
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33536
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33537
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33538
5.2030 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33539
6.5039 -2.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33540
6.5063 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33541
7.5421 -1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33542
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33543
7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33544
9.0999 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33545
10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33546
9.0999 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33547
1 2 1 0
33548
2 3 2 0
33549
2 4 1 0
33550
4 5 1 0
33551
5 6 1 0
33552
6 7 1 0
33553
7 8 1 0
33554
8 9 1 0
33555
8 10 2 0
33556
6 11 1 0
33557
11 12 1 0
33558
12 13 1 0
33559
13 14 1 0
33560
13 15 2 0
33561
M CHG 6 1 -1 2 1 8 1 9 -1 13 1 14 -1
33562
M END
33563
> <ID> (747)
33564
940
33565
33566
> <NAME> (747)
33567
Nitroglycerin
33568
33569
> <SOL> (747)
33570
-2.22
33571
33572
> <SOL_classification> (747)
33573
(B) medium
33574
33575
> <smiles> (747)
33576
O=N(=O)OCC(ON(=O)=O)CON(=O)=O
33577
33578
$$$$
33579
1-Acetylurea
33580
RDKit 2D
33581
33582
7 6 0 0 0 0 0 0 0 0999 V2000
33583
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33584
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33585
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33586
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33587
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33588
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33589
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33590
1 2 2 0
33591
2 3 1 0
33592
3 4 1 0
33593
4 5 2 0
33594
4 6 1 0
33595
2 7 1 0
33596
M END
33597
> <ID> (748)
33598
941
33599
33600
> <NAME> (748)
33601
1-Acetylurea
33602
33603
> <SOL> (748)
33604
-0.9
33605
33606
> <SOL_classification> (748)
33607
(C) high
33608
33609
> <smiles> (748)
33610
O=C(NC(=O)C)N
33611
33612
$$$$
33613
Glycerol
33614
RDKit 2D
33615
33616
6 5 0 0 0 0 0 0 0 0999 V2000
33617
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33618
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33619
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33620
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33621
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33622
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33623
1 2 1 0
33624
2 3 1 0
33625
3 4 1 0
33626
3 5 1 0
33627
5 6 1 0
33628
M END
33629
> <ID> (749)
33630
942
33631
33632
> <NAME> (749)
33633
Glycerol
33634
33635
> <SOL> (749)
33636
1.12
33637
33638
> <SOL_classification> (749)
33639
(C) high
33640
33641
> <smiles> (749)
33642
OCC(O)CO
33643
33644
$$$$
33645
Alloxan
33646
RDKit 2D
33647
33648
10 10 0 0 0 0 0 0 0 0999 V2000
33649
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33650
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33651
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33652
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33653
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33654
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33655
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33656
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33657
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33658
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33659
1 2 2 0
33660
2 3 1 0
33661
3 4 1 0
33662
4 5 2 0
33663
4 6 1 0
33664
6 7 2 0
33665
6 8 1 0
33666
8 9 2 0
33667
2 10 1 0
33668
10 8 1 0
33669
M END
33670
> <ID> (750)
33671
944
33672
33673
> <NAME> (750)
33674
Alloxan
33675
33676
> <SOL> (750)
33677
-1.25
33678
33679
> <SOL_classification> (750)
33680
(B) medium
33681
33682
> <smiles> (750)
33683
O=C(NC(=O)C(=O)C1=O)N1
33684
33685
$$$$
33686
5-Nitrobarbituric_Acid
33687
RDKit 2D
33688
33689
12 12 0 0 0 0 0 0 0 0999 V2000
33690
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33691
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33692
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33693
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33694
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33695
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33696
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33697
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33698
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33699
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33700
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33701
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33702
1 2 2 0
33703
2 3 1 0
33704
3 4 1 0
33705
4 5 2 0
33706
4 6 1 0
33707
6 7 1 0
33708
7 8 1 0
33709
7 9 2 0
33710
6 10 1 0
33711
10 11 2 0
33712
2 12 1 0
33713
12 10 1 0
33714
M CHG 2 7 1 8 -1
33715
M END
33716
> <ID> (751)
33717
945
33718
33719
> <NAME> (751)
33720
5-Nitrobarbituric_Acid
33721
33722
> <SOL> (751)
33723
-2.28
33724
33725
> <SOL_classification> (751)
33726
(B) medium
33727
33728
> <smiles> (751)
33729
O=C(NC(=O)C(N(=O)=O)C1=O)N1
33730
33731
$$$$
33732
4(3H)-Pyrimidone
33733
RDKit 2D
33734
33735
7 7 0 0 0 0 0 0 0 0999 V2000
33736
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33737
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33738
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33739
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33740
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33741
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33742
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33743
1 2 2 0
33744
2 3 1 0
33745
3 4 2 3
33746
4 5 1 0
33747
5 6 2 3
33748
6 7 1 0
33749
7 2 1 0
33750
M END
33751
> <ID> (752)
33752
946
33753
33754
> <NAME> (752)
33755
4(3H)-Pyrimidone
33756
33757
> <SOL> (752)
33758
0.59
33759
33760
> <SOL_classification> (752)
33761
(C) high
33762
33763
> <smiles> (752)
33764
O=C1N=CN=CC1
33765
33766
$$$$
33767
Succinimide
33768
RDKit 2D
33769
33770
7 7 0 0 0 0 0 0 0 0999 V2000
33771
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33772
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33773
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33774
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33775
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33776
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33777
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33778
1 2 2 0
33779
2 3 1 0
33780
3 4 1 0
33781
4 5 2 0
33782
4 6 1 0
33783
2 7 1 0
33784
7 6 1 0
33785
M END
33786
> <ID> (753)
33787
947
33788
33789
> <NAME> (753)
33790
Succinimide
33791
33792
> <SOL> (753)
33793
0.3
33794
33795
> <SOL_classification> (753)
33796
(C) high
33797
33798
> <smiles> (753)
33799
O=C(NC(=O)C1)C1
33800
33801
$$$$
33802
2,5-Piperazinedione
33803
RDKit 2D
33804
33805
8 8 0 0 0 0 0 0 0 0999 V2000
33806
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33807
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33808
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33809
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33810
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33811
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33812
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33813
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33814
1 2 2 0
33815
2 3 1 0
33816
3 4 1 0
33817
4 5 1 0
33818
5 6 2 0
33819
5 7 1 0
33820
2 8 1 0
33821
8 7 1 0
33822
M END
33823
> <ID> (754)
33824
949
33825
33826
> <NAME> (754)
33827
2,5-Piperazinedione
33828
33829
> <SOL> (754)
33830
-0.83
33831
33832
> <SOL_classification> (754)
33833
(C) high
33834
33835
> <smiles> (754)
33836
O=C(NCC(=O)N1)C1
33837
33838
$$$$
33839
Allantoin
33840
RDKit 2D
33841
33842
11 11 0 0 0 0 0 0 0 0999 V2000
33843
3.8329 -3.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33844
3.1255 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33845
1.6332 -2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33846
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33847
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33848
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33849
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33850
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33851
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33852
-1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33853
3.6117 -0.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33854
1 2 2 0
33855
2 3 1 0
33856
3 4 1 0
33857
4 5 1 0
33858
5 6 1 0
33859
6 7 2 0
33860
6 8 1 0
33861
4 9 1 0
33862
9 8 1 0
33863
9 10 2 0
33864
2 11 1 0
33865
M END
33866
> <ID> (755)
33867
950
33868
33869
> <NAME> (755)
33870
Allantoin
33871
33872
> <SOL> (755)
33873
-1.6
33874
33875
> <SOL_classification> (755)
33876
(B) medium
33877
33878
> <smiles> (755)
33879
O=C(NC(NC(=O)N1)C1=O)N
33880
33881
$$$$
33882
bis-(2-chloroethyl)-sulfoxide
33883
RDKit 2D
33884
33885
8 7 0 0 0 0 0 0 0 0999 V2000
33886
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33887
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33888
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33889
3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33890
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33891
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33892
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33893
7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33894
1 2 1 0
33895
2 3 1 0
33896
3 4 1 0
33897
4 5 2 0
33898
4 6 1 0
33899
6 7 1 0
33900
7 8 1 0
33901
M END
33902
> <ID> (756)
33903
951
33904
33905
> <NAME> (756)
33906
bis-(2-chloroethyl)-sulfoxide
33907
33908
> <SOL> (756)
33909
-1.16
33910
33911
> <SOL_classification> (756)
33912
(B) medium
33913
33914
> <smiles> (756)
33915
ClCCS(=O)CCCl
33916
33917
$$$$
33918
bis-(2.chloroethyl)-sulfone
33919
RDKit 2D
33920
33921
8 7 0 0 0 0 0 0 0 0999 V2000
33922
0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33923
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33924
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33925
3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33926
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33927
2.8608 1.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33928
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33929
6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
33930
1 2 1 0
33931
2 3 1 0
33932
3 4 1 0
33933
4 5 2 0
33934
4 6 2 0
33935
4 7 1 0
33936
7 8 1 0
33937
M END
33938
> <ID> (757)
33939
952
33940
33941
> <NAME> (757)
33942
bis-(2.chloroethyl)-sulfone
33943
33944
> <SOL> (757)
33945
-1.5
33946
33947
> <SOL_classification> (757)
33948
(B) medium
33949
33950
> <smiles> (757)
33951
ClCCS(=O)(=O)CCl
33952
33953
$$$$
33954
3-Hydroxytetrahydrofuran
33955
RDKit 2D
33956
33957
6 6 0 0 0 0 0 0 0 0999 V2000
33958
0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33959
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33960
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33961
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33962
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33963
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33964
1 2 1 0
33965
2 3 1 0
33966
3 4 1 0
33967
3 5 1 0
33968
1 6 1 0
33969
6 5 1 0
33970
M END
33971
> <ID> (758)
33972
954
33973
33974
> <NAME> (758)
33975
3-Hydroxytetrahydrofuran
33976
33977
> <SOL> (758)
33978
1.05
33979
33980
> <SOL_classification> (758)
33981
(C) high
33982
33983
> <smiles> (758)
33984
O(CC(O)C1)C1
33985
33986
$$$$
33987
alpha-Aminobutyric_Acid
33988
RDKit 2D
33989
33990
7 6 0 0 0 0 0 0 0 0999 V2000
33991
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33992
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33993
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33994
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33995
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33996
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33997
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33998
1 2 1 0
33999
2 3 1 0
34000
3 4 1 0
34001
3 5 1 0
34002
5 6 2 0
34003
5 7 1 0
34004
M END
34005
> <ID> (759)
34006
955
34007
34008
> <NAME> (759)
34009
alpha-Aminobutyric_Acid
34010
34011
> <SOL> (759)
34012
0.31
34013
34014
> <SOL_classification> (759)
34015
(C) high
34016
34017
> <smiles> (759)
34018
CCC(N)C(=O)O
34019
34020
$$$$
34021
beta-Aminobutyric_Acid
34022
RDKit 2D
34023
34024
7 6 0 0 0 0 0 0 0 0999 V2000
34025
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34026
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34027
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34028
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34029
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34030
4.9394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34031
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34032
1 2 2 0
34033
2 3 1 0
34034
2 4 1 0
34035
4 5 1 0
34036
5 6 1 0
34037
5 7 1 0
34038
M END
34039
> <ID> (760)
34040
956
34041
34042
> <NAME> (760)
34043
beta-Aminobutyric_Acid
34044
34045
> <SOL> (760)
34046
1.08
34047
34048
> <SOL_classification> (760)
34049
(C) high
34050
34051
> <smiles> (760)
34052
O=C(O)CC(N)C
34053
34054
$$$$
34055
Threonine
34056
RDKit 2D
34057
34058
8 7 0 0 0 0 0 0 0 0999 V2000
34059
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34060
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34061
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34062
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34063
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34064
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34065
4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34066
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34067
1 2 2 0
34068
2 3 1 0
34069
2 4 1 0
34070
4 5 1 0
34071
4 6 1 0
34072
6 7 1 0
34073
6 8 1 0
34074
M END
34075
> <ID> (761)
34076
957
34077
34078
> <NAME> (761)
34079
Threonine
34080
34081
> <SOL> (761)
34082
-0.09
34083
34084
> <SOL_classification> (761)
34085
(C) high
34086
34087
> <smiles> (761)
34088
O=C(O)C(N)C(O)C
34089
34090
$$$$
34091
Orotic_Acid
34092
RDKit 2D
34093
34094
11 11 0 0 0 0 0 0 0 0999 V2000
34095
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34096
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34097
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34098
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34099
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34100
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34101
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34102
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34103
-2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34104
-3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34105
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34106
1 2 2 0
34107
1 3 1 0
34108
3 4 1 0
34109
4 5 2 0
34110
4 6 1 0
34111
6 7 1 0
34112
7 8 1 0
34113
8 9 2 0
34114
8 10 1 0
34115
7 11 2 3
34116
11 1 1 0
34117
M END
34118
> <ID> (762)
34119
959
34120
34121
> <NAME> (762)
34122
Orotic_Acid
34123
34124
> <SOL> (762)
34125
-1.93
34126
34127
> <SOL_classification> (762)
34128
(B) medium
34129
34130
> <smiles> (762)
34131
C1(=O)NC(=O)NC(C(=O)O)=C1
34132
34133
$$$$
34134
Hypoxanthine
34135
RDKit 2D
34136
34137
10 11 0 0 0 0 0 0 0 0999 V2000
34138
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34139
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34140
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34141
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34142
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34143
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34144
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34145
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34146
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34147
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34148
1 2 1 0
34149
2 3 2 3
34150
3 4 1 0
34151
4 5 1 0
34152
5 6 1 0
34153
6 7 2 0
34154
7 8 1 0
34155
8 4 2 0
34156
8 9 1 0
34157
9 1 1 0
34158
9 10 2 0
34159
M END
34160
> <ID> (763)
34161
960
34162
34163
> <NAME> (763)
34164
Hypoxanthine
34165
34166
> <SOL> (763)
34167
-2.29
34168
34169
> <SOL_classification> (763)
34170
(B) medium
34171
34172
> <smiles> (763)
34173
N1C=Nc2ncnc2C1(=O)
34174
34175
$$$$
34176
2-Hydroxypyridine
34177
RDKit 2D
34178
34179
7 7 0 0 0 0 0 0 0 0999 V2000
34180
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34181
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34182
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34183
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34184
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34185
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34186
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34187
1 2 2 0
34188
2 3 1 0
34189
2 4 1 0
34190
4 5 2 0
34191
5 6 1 0
34192
1 7 1 0
34193
7 6 2 0
34194
M END
34195
> <ID> (764)
34196
961
34197
34198
> <NAME> (764)
34199
2-Hydroxypyridine
34200
34201
> <SOL> (764)
34202
1.02
34203
34204
> <SOL_classification> (764)
34205
(C) high
34206
34207
> <smiles> (764)
34208
n(c(O)ccc1)c1
34209
34210
$$$$
34211
3-Hydroxypyridine
34212
RDKit 2D
34213
34214
7 7 0 0 0 0 0 0 0 0999 V2000
34215
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34216
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34217
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34218
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34219
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34220
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34221
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34222
1 2 2 0
34223
2 3 1 0
34224
3 4 2 0
34225
4 5 1 0
34226
5 6 1 0
34227
1 7 1 0
34228
7 5 2 0
34229
M END
34230
> <ID> (765)
34231
962
34232
34233
> <NAME> (765)
34234
3-Hydroxypyridine
34235
34236
> <SOL> (765)
34237
-0.46
34238
34239
> <SOL_classification> (765)
34240
(C) high
34241
34242
> <smiles> (765)
34243
n(cccc1O)c1
34244
34245
$$$$
34246
Adenine
34247
RDKit 2D
34248
34249
10 11 0 0 0 0 0 0 0 0999 V2000
34250
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34251
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34252
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34253
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34254
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34255
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34256
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34257
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34258
-0.9991 2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34259
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34260
1 2 2 0
34261
2 3 1 0
34262
3 4 1 0
34263
4 5 1 0
34264
5 6 2 0
34265
3 7 2 0
34266
7 6 1 0
34267
7 8 1 0
34268
2 9 1 0
34269
1 10 1 0
34270
10 8 2 0
34271
M END
34272
> <ID> (766)
34273
964
34274
34275
> <NAME> (766)
34276
Adenine
34277
34278
> <SOL> (766)
34279
-2.12
34280
34281
> <SOL_classification> (766)
34282
(B) medium
34283
34284
> <smiles> (766)
34285
n(c(c(ncn1)c1n2)N)c2
34286
34287
$$$$
34288
1,3-Dichloro-5,5-dimethylhydantoin
34289
RDKit 2D
34290
34291
11 11 0 0 0 0 0 0 0 0999 V2000
34292
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34293
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34294
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34295
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34296
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34297
-2.3548 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34298
1.0481 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34299
-1.0480 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34300
2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
34301
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34302
-1.4553 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
34303
1 2 2 0
34304
2 3 1 0
34305
3 4 1 0
34306
4 5 1 0
34307
5 6 2 0
34308
4 7 1 0
34309
4 8 1 0
34310
3 9 1 0
34311
2 10 1 0
34312
10 5 1 0
34313
10 11 1 0
34314
M END
34315
> <ID> (767)
34316
965
34317
34318
> <NAME> (767)
34319
1,3-Dichloro-5,5-dimethylhydantoin
34320
34321
> <SOL> (767)
34322
-2.6
34323
34324
> <SOL_classification> (767)
34325
(B) medium
34326
34327
> <smiles> (767)
34328
O=C(N(C(C1=O)(C)C)Cl)N1Cl
34329
34330
$$$$
34331
5-Methyl-2-thiouracil
34332
RDKit 2D
34333
34334
9 9 0 0 0 0 0 0 0 0999 V2000
34335
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34336
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34337
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34338
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34339
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34340
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34341
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34342
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34343
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34344
1 2 2 0
34345
2 3 1 0
34346
3 4 2 0
34347
4 5 1 0
34348
4 6 1 0
34349
3 7 1 0
34350
1 8 1 0
34351
8 5 2 0
34352
8 9 1 0
34353
M END
34354
> <ID> (768)
34355
966
34356
34357
> <NAME> (768)
34358
5-Methyl-2-thiouracil
34359
34360
> <SOL> (768)
34361
-2.45
34362
34363
> <SOL_classification> (768)
34364
(B) medium
34365
34366
> <smiles> (768)
34367
n(cc(c(n1)O)C)c1S
34368
34369
$$$$
34370
Methylthiouracil
34371
RDKit 2D
34372
34373
9 9 0 0 0 0 0 0 0 0999 V2000
34374
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34375
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34376
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34377
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34378
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34379
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34380
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34381
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34382
0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34383
1 2 2 0
34384
2 3 1 0
34385
2 4 1 0
34386
4 5 2 0
34387
5 6 1 0
34388
5 7 1 0
34389
1 8 1 0
34390
8 6 2 0
34391
8 9 1 0
34392
M END
34393
> <ID> (769)
34394
967
34395
34396
> <NAME> (769)
34397
Methylthiouracil
34398
34399
> <SOL> (769)
34400
-2.43
34401
34402
> <SOL_classification> (769)
34403
(B) medium
34404
34405
> <smiles> (769)
34406
n(c(O)cc(n1)C)c1S
34407
34408
$$$$
34409
5-Ethylhydantoin
34410
RDKit 2D
34411
34412
9 9 0 0 0 0 0 0 0 0999 V2000
34413
2.8264 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34414
1.6332 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34415
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34416
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34417
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34418
0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34419
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34420
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34421
-1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34422
1 2 1 0
34423
2 3 1 0
34424
3 4 1 0
34425
4 5 1 0
34426
5 6 2 0
34427
5 7 1 0
34428
7 8 1 0
34429
8 3 1 0
34430
8 9 2 0
34431
M END
34432
> <ID> (770)
34433
969
34434
34435
> <NAME> (770)
34436
5-Ethylhydantoin
34437
34438
> <SOL> (770)
34439
-0.06
34440
34441
> <SOL_classification> (770)
34442
(C) high
34443
34444
> <smiles> (770)
34445
CCC1NC(=O)NC1(=O)
34446
34447
$$$$
34448
Methazolamide
34449
RDKit 2D
34450
34451
14 14 0 0 0 0 0 0 0 0999 V2000
34452
-0.1779 -3.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34453
1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34454
1.7191 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34455
1.6281 -2.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34456
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34457
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34458
2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34459
0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34460
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34461
-2.6384 0.8573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34462
-2.8887 2.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34463
-3.5300 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34464
-3.7799 1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34465
-0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34466
1 2 1 0
34467
2 3 2 0
34468
2 4 1 0
34469
4 5 2 3
34470
5 6 1 0
34471
6 7 1 0
34472
6 8 1 0
34473
8 9 2 3
34474
9 10 1 0
34475
10 11 2 0
34476
10 12 2 0
34477
10 13 1 0
34478
9 14 1 0
34479
14 5 1 0
34480
M END
34481
> <ID> (771)
34482
970
34483
34484
> <NAME> (771)
34485
Methazolamide
34486
34487
> <SOL> (771)
34488
-1.83
34489
34490
> <SOL_classification> (771)
34491
(B) medium
34492
34493
> <smiles> (771)
34494
CC(=O)N=C1N(C)N=C(S(=O)(=O)N)S1
34495
34496
$$$$
34497
Glutamine
34498
RDKit 2D
34499
34500
10 9 0 0 0 0 0 0 0 0999 V2000
34501
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34502
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34503
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34504
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34505
2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34506
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34507
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34508
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34509
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34510
6.5000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34511
1 2 2 0
34512
2 3 1 0
34513
2 4 1 0
34514
4 5 1 0
34515
4 6 1 0
34516
6 7 1 0
34517
7 8 1 0
34518
8 9 2 0
34519
8 10 1 0
34520
M END
34521
> <ID> (772)
34522
971
34523
34524
> <NAME> (772)
34525
Glutamine
34526
34527
> <SOL> (772)
34528
-0.55
34529
34530
> <SOL_classification> (772)
34531
(C) high
34532
34533
> <smiles> (772)
34534
O=C(O)C(N)CCC(=O)N
34535
34536
$$$$
34537
Dazomet
34538
RDKit 2D
34539
34540
9 9 0 0 0 0 0 0 0 0999 V2000
34541
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34542
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34543
0.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34544
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34545
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34546
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34547
-2.3383 1.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34548
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34549
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34550
1 2 1 0
34551
2 3 1 0
34552
3 4 1 0
34553
4 5 1 0
34554
5 6 1 0
34555
4 7 2 0
34556
1 8 1 0
34557
8 5 1 0
34558
1 9 1 0
34559
M END
34560
> <ID> (773)
34561
972
34562
34563
> <NAME> (773)
34564
Dazomet
34565
34566
> <SOL> (773)
34567
-2.13
34568
34569
> <SOL_classification> (773)
34570
(B) medium
34571
34572
> <smiles> (773)
34573
N(CSC(N1C)=S)(C1)C
34574
34575
$$$$
34576
4,5,7-Trichloro-2,1,3-benzothiadiazole
34577
RDKit 2D
34578
34579
12 13 0 0 0 0 0 0 0 0999 V2000
34580
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34581
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34582
-3.3560 -1.3452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
34583
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34584
-0.9991 -2.7132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
34585
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34586
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34587
2.5889 0.0182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34588
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34589
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34590
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34591
-0.9991 2.7132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
34592
1 2 1 0
34593
2 3 1 0
34594
2 4 2 0
34595
4 5 1 0
34596
4 6 1 0
34597
6 7 2 0
34598
7 8 1 0
34599
8 9 1 0
34600
9 10 2 0
34601
10 6 1 0
34602
10 11 1 0
34603
11 1 2 0
34604
11 12 1 0
34605
M END
34606
> <ID> (774)
34607
975
34608
34609
> <NAME> (774)
34610
4,5,7-Trichloro-2,1,3-benzothiadiazole
34611
34612
> <SOL> (774)
34613
-4.98
34614
34615
> <SOL_classification> (774)
34616
(A) low
34617
34618
> <smiles> (774)
34619
c1c(Cl)c(Cl)c2nsnc2c1Cl
34620
34621
$$$$
34622
Pteridine
34623
RDKit 2D
34624
34625
10 11 0 0 0 0 0 0 0 0999 V2000
34626
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34627
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34628
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34629
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34630
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34631
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34632
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34633
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34634
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34635
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34636
1 2 2 0
34637
2 3 1 0
34638
3 4 2 0
34639
4 5 1 0
34640
5 6 2 0
34641
6 7 1 0
34642
7 8 2 0
34643
8 9 1 0
34644
9 4 1 0
34645
9 10 2 0
34646
10 1 1 0
34647
M END
34648
> <ID> (775)
34649
977
34650
34651
> <NAME> (775)
34652
Pteridine
34653
34654
> <SOL> (775)
34655
0.02
34656
34657
> <SOL_classification> (775)
34658
(C) high
34659
34660
> <smiles> (775)
34661
c1cnc2cncnc2n1
34662
34663
$$$$
34664
Urocanic_Acid
34665
RDKit 2D
34666
34667
10 10 0 0 0 0 0 0 0 0999 V2000
34668
1.4057 -5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34669
1.8954 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34670
3.0890 -4.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34671
1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34672
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34673
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34674
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34675
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34676
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34677
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34678
1 2 2 0
34679
2 3 1 0
34680
2 4 1 0
34681
4 5 2 3
34682
5 6 1 0
34683
6 7 1 0
34684
7 8 2 3
34685
8 9 1 0
34686
6 10 2 3
34687
10 9 1 0
34688
M END
34689
> <ID> (776)
34690
981
34691
34692
> <NAME> (776)
34693
Urocanic_Acid
34694
34695
> <SOL> (776)
34696
-1.96
34697
34698
> <SOL_classification> (776)
34699
(B) medium
34700
34701
> <smiles> (776)
34702
O=C(O)C=CC(N=CN1)=C1
34703
34704
$$$$
34705
1-Methyluric_Acid
34706
RDKit 2D
34707
34708
13 14 0 0 0 0 0 0 0 0999 V2000
34709
-3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34710
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34711
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34712
-3.3560 -1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34713
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34714
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34715
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34716
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34717
3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34718
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34719
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34720
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34721
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34722
1 2 1 0
34723
2 3 1 0
34724
3 4 2 0
34725
3 5 1 0
34726
5 6 1 0
34727
6 7 1 0
34728
7 8 1 0
34729
8 9 2 0
34730
6 10 2 3
34731
10 11 1 0
34732
11 8 1 0
34733
10 12 1 0
34734
12 2 1 0
34735
12 13 2 0
34736
M END
34737
> <ID> (777)
34738
982
34739
34740
> <NAME> (777)
34741
1-Methyluric_Acid
34742
34743
> <SOL> (777)
34744
-1.56
34745
34746
> <SOL_classification> (777)
34747
(B) medium
34748
34749
> <smiles> (777)
34750
CN1C(=O)NC(NC2=O)=C(N2)C1=O
34751
34752
$$$$
34753
Isosorbide_Dinitrate
34754
RDKit 2D
34755
34756
16 17 0 0 0 0 0 0 0 0999 V2000
34757
-4.7849 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34758
-4.0924 1.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34759
-4.5952 0.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34760
-2.5978 1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34761
-1.7333 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34762
-0.2419 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34763
0.9876 1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34764
2.1968 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34765
1.7333 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34766
2.6107 -1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34767
4.1038 -1.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34768
4.8067 -2.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34769
4.5950 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34770
0.2217 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34771
-0.9876 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34772
-2.1968 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34773
1 2 1 0
34774
2 3 2 0
34775
2 4 1 0
34776
4 5 1 0
34777
5 6 1 0
34778
6 7 1 0
34779
7 8 1 0
34780
8 9 1 0
34781
9 10 1 0
34782
10 11 1 0
34783
11 12 1 0
34784
11 13 2 0
34785
6 14 1 0
34786
14 9 1 0
34787
14 15 1 0
34788
5 16 1 0
34789
16 15 1 0
34790
M CHG 4 1 -1 2 1 11 1 12 -1
34791
M END
34792
> <ID> (778)
34793
984
34794
34795
> <NAME> (778)
34796
Isosorbide_Dinitrate
34797
34798
> <SOL> (778)
34799
-2.63
34800
34801
> <SOL_classification> (778)
34802
(B) medium
34803
34804
> <smiles> (778)
34805
O=N(=O)OC(C(OCC1ON(=O)=O)C1O2)C2
34806
34807
$$$$
34808
Histidine
34809
RDKit 2D
34810
34811
11 11 0 0 0 0 0 0 0 0999 V2000
34812
1.4057 -5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34813
1.8954 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34814
3.0890 -4.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34815
1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34816
-0.1779 -3.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34817
1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34818
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34819
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34820
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34821
-1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34822
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34823
1 2 2 0
34824
2 3 1 0
34825
2 4 1 0
34826
4 5 1 0
34827
4 6 1 0
34828
6 7 1 0
34829
7 8 1 0
34830
8 9 2 3
34831
9 10 1 0
34832
7 11 2 3
34833
11 10 1 0
34834
M END
34835
> <ID> (779)
34836
985
34837
34838
> <NAME> (779)
34839
Histidine
34840
34841
> <SOL> (779)
34842
-0.53
34843
34844
> <SOL_classification> (779)
34845
(C) high
34846
34847
> <smiles> (779)
34848
O=C(O)C(N)CC(N=CN1)=C1
34849
34850
$$$$
34851
Allicin
34852
RDKit 2D
34853
34854
9 8 0 0 0 0 0 0 0 0999 V2000
34855
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34856
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34857
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34858
3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34859
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34860
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34861
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34862
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34863
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34864
1 2 2 0
34865
2 3 1 0
34866
3 4 1 0
34867
4 5 2 0
34868
4 6 1 0
34869
6 7 1 0
34870
7 8 1 0
34871
8 9 2 0
34872
M END
34873
> <ID> (780)
34874
986
34875
34876
> <NAME> (780)
34877
Allicin
34878
34879
> <SOL> (780)
34880
-0.83
34881
34882
> <SOL_classification> (780)
34883
(C) high
34884
34885
> <smiles> (780)
34886
C=CCS(=O)SCC=C
34887
34888
$$$$
34889
Daminozide
34890
RDKit 2D
34891
34892
11 10 0 0 0 0 0 0 0 0999 V2000
34893
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34894
1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34895
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34896
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34897
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34898
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34899
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34900
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34901
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34902
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34903
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34904
1 2 1 0
34905
2 3 1 0
34906
2 4 1 0
34907
4 5 1 0
34908
5 6 2 0
34909
5 7 1 0
34910
7 8 1 0
34911
8 9 1 0
34912
9 10 1 0
34913
9 11 2 0
34914
M END
34915
> <ID> (781)
34916
987
34917
34918
> <NAME> (781)
34919
Daminozide
34920
34921
> <SOL> (781)
34922
-0.2
34923
34924
> <SOL_classification> (781)
34925
(C) high
34926
34927
> <smiles> (781)
34928
CN(C)NC(=O)CCC(O)=O
34929
34930
$$$$
34931
d-Quercitol
34932
RDKit 2D
34933
34934
11 11 0 0 0 0 0 0 0 0999 V2000
34935
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34936
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34937
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34938
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34939
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34940
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34941
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34942
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34943
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34944
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34945
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34946
1 2 1 0
34947
2 3 1 0
34948
3 4 1 0
34949
3 5 1 0
34950
5 6 1 0
34951
5 7 1 0
34952
7 8 1 0
34953
7 9 1 0
34954
9 10 1 0
34955
9 11 1 0
34956
11 2 1 0
34957
M END
34958
> <ID> (782)
34959
989
34960
34961
> <NAME> (782)
34962
d-Quercitol
34963
34964
> <SOL> (782)
34965
-0.17
34966
34967
> <SOL_classification> (782)
34968
(C) high
34969
34970
> <smiles> (782)
34971
OC1C(O)C(O)C(O)C(O)C1
34972
34973
$$$$
34974
D-Inositol
34975
RDKit 2D
34976
34977
12 12 0 0 0 0 0 0 0 0999 V2000
34978
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34979
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34980
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34981
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34982
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34983
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34984
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34985
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34986
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34987
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34988
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34989
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34990
1 2 1 0
34991
2 3 1 0
34992
3 4 1 0
34993
3 5 1 0
34994
5 6 1 0
34995
5 7 1 0
34996
7 8 1 0
34997
7 9 1 0
34998
9 10 1 0
34999
9 11 1 0
35000
11 2 1 0
35001
11 12 1 0
35002
M END
35003
> <ID> (783)
35004
990
35005
35006
> <NAME> (783)
35007
D-Inositol
35008
35009
> <SOL> (783)
35010
0.35
35011
35012
> <SOL_classification> (783)
35013
(C) high
35014
35015
> <smiles> (783)
35016
OC1C(O)C(O)C(O)C(O)C1O
35017
35018
$$$$
35019
n-Amyl_Carbamate
35020
RDKit 2D
35021
35022
9 8 0 0 0 0 0 0 0 0999 V2000
35023
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35024
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35025
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35026
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35027
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35028
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35029
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35030
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35031
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35032
1 2 1 0
35033
2 3 2 0
35034
2 4 1 0
35035
4 5 1 0
35036
5 6 1 0
35037
6 7 1 0
35038
7 8 1 0
35039
8 9 1 0
35040
M END
35041
> <ID> (784)
35042
991
35043
35044
> <NAME> (784)
35045
n-Amyl_Carbamate
35046
35047
> <SOL> (784)
35048
-1.47
35049
35050
> <SOL_classification> (784)
35051
(B) medium
35052
35053
> <smiles> (784)
35054
NC(=O)OCCCCC
35055
35056
$$$$
35057
Sorbitol
35058
RDKit 2D
35059
35060
12 11 0 0 0 0 0 0 0 0999 V2000
35061
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35062
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35063
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35064
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35065
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35066
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35067
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35068
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35069
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35070
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35071
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35072
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35073
1 2 1 0
35074
2 3 1 0
35075
3 4 1 0
35076
3 5 1 0
35077
5 6 1 0
35078
5 7 1 0
35079
7 8 1 0
35080
7 9 1 0
35081
9 10 1 0
35082
9 11 1 0
35083
11 12 1 0
35084
M END
35085
> <ID> (785)
35086
994
35087
35088
> <NAME> (785)
35089
Sorbitol
35090
35091
> <SOL> (785)
35092
1.09
35093
35094
> <SOL_classification> (785)
35095
(C) high
35096
35097
> <smiles> (785)
35098
OCC(O)C(O)C(O)C(O)CO
35099
35100
$$$$
35101
Quintozene
35102
RDKit 2D
35103
35104
14 14 0 0 0 0 0 0 0 0999 V2000
35105
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35106
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35107
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35108
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35109
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35110
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35111
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35112
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35113
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35114
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35115
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35116
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35117
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35118
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35119
1 2 1 0
35120
2 3 2 0
35121
2 4 1 0
35122
4 5 2 0
35123
5 6 1 0
35124
6 7 2 0
35125
7 8 1 0
35126
8 9 1 0
35127
7 10 1 0
35128
6 11 1 0
35129
5 12 1 0
35130
4 13 1 0
35131
13 8 2 0
35132
13 14 1 0
35133
M CHG 2 1 -1 2 1
35134
M END
35135
> <ID> (786)
35136
995
35137
35138
> <NAME> (786)
35139
Quintozene
35140
35141
> <SOL> (786)
35142
-5.82
35143
35144
> <SOL_classification> (786)
35145
(A) low
35146
35147
> <smiles> (786)
35148
O=N(=O)c(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl
35149
35150
$$$$
35151
Bromoxynil
35152
RDKit 2D
35153
35154
11 11 0 0 0 0 0 0 0 0999 V2000
35155
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35156
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35157
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35158
2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
35159
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35160
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35161
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35162
-3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35163
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35164
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35165
0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
35166
1 2 1 0
35167
2 3 2 0
35168
3 4 1 0
35169
3 5 1 0
35170
5 6 2 0
35171
6 7 1 0
35172
7 8 3 0
35173
6 9 1 0
35174
9 10 2 0
35175
10 2 1 0
35176
10 11 1 0
35177
M END
35178
> <ID> (787)
35179
996
35180
35181
> <NAME> (787)
35182
Bromoxynil
35183
35184
> <SOL> (787)
35185
-3.33
35186
35187
> <SOL_classification> (787)
35188
(A) low
35189
35190
> <smiles> (787)
35191
Oc1c(Br)cc(C#N)cc1Br
35192
35193
$$$$
35194
3,5-Diiodosalicylic_Acid
35195
RDKit 2D
35196
35197
12 12 0 0 0 0 0 0 0 0999 V2000
35198
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35199
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35200
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35201
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35202
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35203
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35204
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35205
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35206
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35207
-2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
35208
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
35209
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35210
1 2 2 0
35211
2 3 1 0
35212
2 4 1 0
35213
4 5 2 0
35214
5 6 1 0
35215
5 7 1 0
35216
7 8 2 0
35217
8 9 1 0
35218
9 10 1 0
35219
7 11 1 0
35220
4 12 1 0
35221
12 9 2 0
35222
M END
35223
> <ID> (788)
35224
997
35225
35226
> <NAME> (788)
35227
3,5-Diiodosalicylic_Acid
35228
35229
> <SOL> (788)
35230
-3.31
35231
35232
> <SOL_classification> (788)
35233
(A) low
35234
35235
> <smiles> (788)
35236
O=C(O)c(c(O)c(cc1I)I)c1
35237
35238
$$$$
35239
o-Iodobenzoic_Acid
35240
RDKit 2D
35241
35242
10 10 0 0 0 0 0 0 0 0999 V2000
35243
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35244
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35245
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35246
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35247
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35248
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35249
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35250
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35251
2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
35252
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35253
1 2 2 0
35254
2 3 1 0
35255
2 4 1 0
35256
4 5 2 0
35257
5 6 1 0
35258
6 7 2 0
35259
7 8 1 0
35260
5 9 1 0
35261
4 10 1 0
35262
10 8 2 0
35263
M END
35264
> <ID> (789)
35265
999
35266
35267
> <NAME> (789)
35268
o-Iodobenzoic_Acid
35269
35270
> <SOL> (789)
35271
-2.73
35272
35273
> <SOL_classification> (789)
35274
(B) medium
35275
35276
> <smiles> (789)
35277
O=C(O)c(c(ccc1)I)c1
35278
35279
$$$$
35280
2-Methylpteridine
35281
RDKit 2D
35282
35283
11 12 0 0 0 0 0 0 0 0999 V2000
35284
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35285
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35286
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35287
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35288
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35289
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35290
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35291
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35292
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35293
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35294
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35295
1 2 2 0
35296
2 3 1 0
35297
3 4 2 0
35298
4 5 1 0
35299
5 6 1 0
35300
5 7 2 0
35301
7 8 1 0
35302
8 9 2 0
35303
9 10 1 0
35304
10 4 1 0
35305
10 11 2 0
35306
11 1 1 0
35307
M END
35308
> <ID> (790)
35309
1000
35310
35311
> <NAME> (790)
35312
2-Methylpteridine
35313
35314
> <SOL> (790)
35315
-0.12
35316
35317
> <SOL_classification> (790)
35318
(C) high
35319
35320
> <smiles> (790)
35321
c1cnc2c(C)ncnc2n1
35322
35323
$$$$
35324
4-Methylpteridine
35325
RDKit 2D
35326
35327
11 12 0 0 0 0 0 0 0 0999 V2000
35328
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35329
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35330
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35331
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35332
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35333
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35334
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35335
3.6321 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35336
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35337
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35338
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35339
1 2 2 0
35340
2 3 1 0
35341
3 4 2 0
35342
4 5 1 0
35343
5 6 2 0
35344
6 7 1 0
35345
7 8 1 0
35346
7 9 2 0
35347
9 10 1 0
35348
10 4 1 0
35349
10 11 2 0
35350
11 1 1 0
35351
M END
35352
> <ID> (791)
35353
1001
35354
35355
> <NAME> (791)
35356
4-Methylpteridine
35357
35358
> <SOL> (791)
35359
-0.47
35360
35361
> <SOL_classification> (791)
35362
(C) high
35363
35364
> <smiles> (791)
35365
c1cnc2cnc(C)nc2n1
35366
35367
$$$$
35368
7-Methylpteridine
35369
RDKit 2D
35370
35371
11 12 0 0 0 0 0 0 0 0999 V2000
35372
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35373
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35374
-3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35375
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35376
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35377
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35378
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35379
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35380
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35381
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35382
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35383
1 2 2 0
35384
2 3 1 0
35385
2 4 1 0
35386
4 5 2 0
35387
5 6 1 0
35388
6 7 2 0
35389
7 8 1 0
35390
8 9 2 0
35391
9 10 1 0
35392
10 5 1 0
35393
10 11 2 0
35394
11 1 1 0
35395
M END
35396
> <ID> (792)
35397
1002
35398
35399
> <NAME> (792)
35400
7-Methylpteridine
35401
35402
> <SOL> (792)
35403
0.06
35404
35405
> <SOL_classification> (792)
35406
(C) high
35407
35408
> <smiles> (792)
35409
c1c(C)nc2cncnc2n1
35410
35411
$$$$
35412
4-Methoxypteridine
35413
RDKit 2D
35414
35415
12 13 0 0 0 0 0 0 0 0999 V2000
35416
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35417
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35418
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35419
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35420
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35421
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35422
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35423
3.8911 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35424
3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35425
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35426
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35427
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35428
1 2 2 0
35429
2 3 1 0
35430
3 4 2 0
35431
4 5 1 0
35432
5 6 2 0
35433
6 7 1 0
35434
7 8 1 0
35435
8 9 1 0
35436
7 10 2 0
35437
10 11 1 0
35438
11 4 1 0
35439
11 12 2 0
35440
12 1 1 0
35441
M END
35442
> <ID> (793)
35443
1004
35444
35445
> <NAME> (793)
35446
4-Methoxypteridine
35447
35448
> <SOL> (793)
35449
-1.11
35450
35451
> <SOL_classification> (793)
35452
(B) medium
35453
35454
> <smiles> (793)
35455
c1cnc2cnc(OC)nc2n1
35456
35457
$$$$
35458
7-Methoxypteridine
35459
RDKit 2D
35460
35461
12 13 0 0 0 0 0 0 0 0999 V2000
35462
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35463
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35464
-3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35465
-3.9072 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35466
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35467
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35468
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35469
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35470
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35471
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35472
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35473
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35474
1 2 2 0
35475
2 3 1 0
35476
3 4 1 0
35477
2 5 1 0
35478
5 6 2 0
35479
6 7 1 0
35480
7 8 2 0
35481
8 9 1 0
35482
9 10 2 0
35483
10 11 1 0
35484
11 6 1 0
35485
11 12 2 0
35486
12 1 1 0
35487
M END
35488
> <ID> (794)
35489
1005
35490
35491
> <NAME> (794)
35492
7-Methoxypteridine
35493
35494
> <SOL> (794)
35495
-0.91
35496
35497
> <SOL_classification> (794)
35498
(C) high
35499
35500
> <smiles> (794)
35501
c1c(OC)nc2cncnc2n1
35502
35503
$$$$
35504
2-Methylthiopteridine
35505
RDKit 2D
35506
35507
12 13 0 0 0 0 0 0 0 0999 V2000
35508
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35509
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35510
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35511
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35512
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35513
1.2995 -2.9981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35514
2.3396 -3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35515
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35516
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35517
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35518
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35519
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35520
1 2 2 0
35521
2 3 1 0
35522
3 4 2 0
35523
4 5 1 0
35524
5 6 1 0
35525
6 7 1 0
35526
5 8 2 0
35527
8 9 1 0
35528
9 10 2 0
35529
10 11 1 0
35530
11 4 1 0
35531
11 12 2 0
35532
12 1 1 0
35533
M END
35534
> <ID> (795)
35535
1006
35536
35537
> <NAME> (795)
35538
2-Methylthiopteridine
35539
35540
> <SOL> (795)
35541
-1.76
35542
35543
> <SOL_classification> (795)
35544
(B) medium
35545
35546
> <smiles> (795)
35547
c1cnc2c(SC)ncnc2n1
35548
35549
$$$$
35550
4-Methylthiopteridine
35551
RDKit 2D
35552
35553
12 13 0 0 0 0 0 0 0 0999 V2000
35554
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35555
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35556
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35557
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35558
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35559
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35560
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35561
3.8911 1.5017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35562
3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35563
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35564
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35565
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35566
1 2 2 0
35567
2 3 1 0
35568
3 4 2 0
35569
4 5 1 0
35570
5 6 2 0
35571
6 7 1 0
35572
7 8 1 0
35573
8 9 1 0
35574
7 10 2 0
35575
10 11 1 0
35576
11 4 1 0
35577
11 12 2 0
35578
12 1 1 0
35579
M END
35580
> <ID> (796)
35581
1007
35582
35583
> <NAME> (796)
35584
4-Methylthiopteridine
35585
35586
> <SOL> (796)
35587
-2.36
35588
35589
> <SOL_classification> (796)
35590
(B) medium
35591
35592
> <smiles> (796)
35593
c1cnc2cnc(SC)nc2n1
35594
35595
$$$$
35596
Salicylaldehyde
35597
RDKit 2D
35598
35599
9 9 0 0 0 0 0 0 0 0999 V2000
35600
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35601
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35602
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35603
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35604
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35605
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35606
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35607
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35608
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35609
1 2 2 0
35610
2 3 1 0
35611
3 4 2 0
35612
4 5 1 0
35613
4 6 1 0
35614
6 7 2 0
35615
7 8 1 0
35616
3 9 1 0
35617
9 8 2 0
35618
M END
35619
> <ID> (797)
35620
1009
35621
35622
> <NAME> (797)
35623
Salicylaldehyde
35624
35625
> <SOL> (797)
35626
-0.86
35627
35628
> <SOL_classification> (797)
35629
(C) high
35630
35631
> <smiles> (797)
35632
O=Cc(c(O)ccc1)c1
35633
35634
$$$$
35635
Gallic_Acid
35636
RDKit 2D
35637
35638
12 12 0 0 0 0 0 0 0 0999 V2000
35639
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35640
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35641
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35642
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35643
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35644
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35645
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35646
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35647
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35648
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35649
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35650
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35651
1 2 2 0
35652
2 3 1 0
35653
2 4 1 0
35654
4 5 2 0
35655
5 6 1 0
35656
6 7 1 0
35657
6 8 2 0
35658
8 9 1 0
35659
8 10 1 0
35660
10 11 1 0
35661
4 12 1 0
35662
12 10 2 0
35663
M END
35664
> <ID> (798)
35665
1010
35666
35667
> <NAME> (798)
35668
Gallic_Acid
35669
35670
> <SOL> (798)
35671
-1.16
35672
35673
> <SOL_classification> (798)
35674
(B) medium
35675
35676
> <smiles> (798)
35677
O=C(O)c(cc(O)c(O)c1O)c1
35678
35679
$$$$
35680
Salicylamide
35681
RDKit 2D
35682
35683
10 10 0 0 0 0 0 0 0 0999 V2000
35684
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35685
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35686
3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35687
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35688
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35689
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35690
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35691
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35692
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35693
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35694
1 2 2 0
35695
2 3 1 0
35696
2 4 1 0
35697
4 5 2 0
35698
5 6 1 0
35699
5 7 1 0
35700
7 8 2 0
35701
8 9 1 0
35702
4 10 1 0
35703
10 9 2 0
35704
M END
35705
> <ID> (799)
35706
1011
35707
35708
> <NAME> (799)
35709
Salicylamide
35710
35711
> <SOL> (799)
35712
-1.76
35713
35714
> <SOL_classification> (799)
35715
(B) medium
35716
35717
> <smiles> (799)
35718
O=C(N)c(c(O)ccc1)c1
35719
35720
$$$$
35721
4-Phenylsemicarbazide
35722
RDKit 2D
35723
35724
11 11 0 0 0 0 0 0 0 0999 V2000
35725
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35726
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35727
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35728
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35729
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35730
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35731
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35732
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35733
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35734
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35735
2.3471 -5.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35736
1 2 2 0
35737
2 3 1 0
35738
3 4 2 0
35739
4 5 1 0
35740
5 6 2 0
35741
6 1 1 0
35742
6 7 1 0
35743
7 8 1 0
35744
8 9 2 0
35745
8 10 1 0
35746
10 11 1 0
35747
M END
35748
> <ID> (800)
35749
1012
35750
35751
> <NAME> (800)
35752
4-Phenylsemicarbazide
35753
35754
> <SOL> (800)
35755
-2.33
35756
35757
> <SOL_classification> (800)
35758
(B) medium
35759
35760
> <smiles> (800)
35761
c1ccccc1NC(=O)NN
35762
35763
$$$$
35764
Sulfaguanidine
35765
RDKit 2D
35766
35767
14 14 0 0 0 0 0 0 0 0999 V2000
35768
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35769
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35770
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35771
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35772
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35773
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35774
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35775
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35776
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35777
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35778
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35779
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35780
-2.3381 -5.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35781
-0.2598 -5.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35782
1 2 2 0
35783
2 3 1 0
35784
3 4 1 0
35785
3 5 2 0
35786
5 6 1 0
35787
6 7 2 0
35788
7 1 1 0
35789
7 8 1 0
35790
8 9 2 0
35791
8 10 2 0
35792
8 11 1 0
35793
11 12 1 0
35794
12 13 2 0
35795
12 14 1 0
35796
M END
35797
> <ID> (801)
35798
1014
35799
35800
> <NAME> (801)
35801
Sulfaguanidine
35802
35803
> <SOL> (801)
35804
-1.99
35805
35806
> <SOL_classification> (801)
35807
(B) medium
35808
35809
> <smiles> (801)
35810
c1cc(N)ccc1S(=O)(=O)NC(=N)N
35811
35812
$$$$
35813
3-Methylcyclohexanone
35814
RDKit 2D
35815
35816
8 8 0 0 0 0 0 0 0 0999 V2000
35817
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35818
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35819
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35820
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35821
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35822
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35823
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35824
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35825
1 2 2 0
35826
2 3 1 0
35827
3 4 1 0
35828
4 5 1 0
35829
5 6 1 0
35830
6 7 1 0
35831
2 8 1 0
35832
8 6 1 0
35833
M END
35834
> <ID> (802)
35835
1015
35836
35837
> <NAME> (802)
35838
3-Methylcyclohexanone
35839
35840
> <SOL> (802)
35841
-1.87
35842
35843
> <SOL_classification> (802)
35844
(B) medium
35845
35846
> <smiles> (802)
35847
O=C(CCCC1C)C1
35848
35849
$$$$
35850
2-Methylcyclohexanone
35851
RDKit 2D
35852
35853
8 8 0 0 0 0 0 0 0 0999 V2000
35854
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35855
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35856
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35857
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35858
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35859
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35860
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35861
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35862
1 2 1 0
35863
2 3 1 0
35864
3 4 1 0
35865
4 5 1 0
35866
5 6 1 0
35867
5 7 1 0
35868
7 1 1 0
35869
7 8 2 0
35870
M END
35871
> <ID> (803)
35872
1016
35873
35874
> <NAME> (803)
35875
2-Methylcyclohexanone
35876
35877
> <SOL> (803)
35878
-0.94
35879
35880
> <SOL_classification> (803)
35881
(C) high
35882
35883
> <smiles> (803)
35884
C1CCCC(C)C1=O
35885
35886
$$$$
35887
n-Hexyl_Carbamate
35888
RDKit 2D
35889
35890
10 9 0 0 0 0 0 0 0 0999 V2000
35891
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35892
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35893
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35894
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35895
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35896
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35897
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35898
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35899
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35900
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35901
1 2 1 0
35902
2 3 2 0
35903
2 4 1 0
35904
4 5 1 0
35905
5 6 1 0
35906
6 7 1 0
35907
7 8 1 0
35908
8 9 1 0
35909
9 10 1 0
35910
M END
35911
> <ID> (804)
35912
1017
35913
35914
> <NAME> (804)
35915
n-Hexyl_Carbamate
35916
35917
> <SOL> (804)
35918
-1.92
35919
35920
> <SOL_classification> (804)
35921
(B) medium
35922
35923
> <smiles> (804)
35924
NC(=O)OCCCCCC
35925
35926
$$$$
35927
Phthalic_Anhydride
35928
RDKit 2D
35929
35930
11 12 0 0 0 0 0 0 0 0999 V2000
35931
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35932
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35933
2.5889 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35934
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35935
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35936
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35937
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35938
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35939
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35940
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35941
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35942
1 2 2 0
35943
2 3 1 0
35944
3 4 1 0
35945
4 5 2 0
35946
4 6 1 0
35947
6 7 2 0
35948
7 8 1 0
35949
8 9 2 0
35950
9 10 1 0
35951
2 11 1 0
35952
11 6 1 0
35953
11 10 2 0
35954
M END
35955
> <ID> (805)
35956
1019
35957
35958
> <NAME> (805)
35959
Phthalic_Anhydride
35960
35961
> <SOL> (805)
35962
-1.39
35963
35964
> <SOL_classification> (805)
35965
(B) medium
35966
35967
> <smiles> (805)
35968
O=C(OC(=O)c1cccc2)c12
35969
35970
$$$$
35971
Chlorfenac
35972
RDKit 2D
35973
35974
13 13 0 0 0 0 0 0 0 0999 V2000
35975
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35976
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35977
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35978
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35979
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35980
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35981
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35982
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35983
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35984
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35985
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35986
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35987
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35988
1 2 2 0
35989
2 3 1 0
35990
2 4 1 0
35991
4 5 1 0
35992
5 6 2 0
35993
6 7 1 0
35994
7 8 2 0
35995
8 9 1 0
35996
9 10 1 0
35997
6 11 1 0
35998
5 12 1 0
35999
12 9 2 0
36000
12 13 1 0
36001
M END
36002
> <ID> (806)
36003
1020
36004
36005
> <NAME> (806)
36006
Chlorfenac
36007
36008
> <SOL> (806)
36009
-3.08
36010
36011
> <SOL_classification> (806)
36012
(A) low
36013
36014
> <smiles> (806)
36015
O=C(O)Cc(c(ccc1Cl)Cl)c1Cl
36016
36017
$$$$
36018
2,4,5-T
36019
RDKit 2D
36020
36021
14 14 0 0 0 0 0 0 0 0999 V2000
36022
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36023
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36024
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36025
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36026
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36027
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36028
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36029
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36030
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36031
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36032
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36033
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36034
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36035
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36036
1 2 2 0
36037
2 3 1 0
36038
2 4 1 0
36039
4 5 1 0
36040
5 6 1 0
36041
6 7 2 0
36042
7 8 1 0
36043
8 9 2 0
36044
9 10 1 0
36045
10 11 1 0
36046
9 12 1 0
36047
7 13 1 0
36048
6 14 1 0
36049
14 10 2 0
36050
M END
36051
> <ID> (807)
36052
1021
36053
36054
> <NAME> (807)
36055
2,4,5-T
36056
36057
> <SOL> (807)
36058
-2.96
36059
36060
> <SOL_classification> (807)
36061
(B) medium
36062
36063
> <smiles> (807)
36064
O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1
36065
36066
$$$$
36067
Trifluoro-o-toluic_Acid
36068
RDKit 2D
36069
36070
13 13 0 0 0 0 0 0 0 0999 V2000
36071
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36072
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36073
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36074
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36075
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36076
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36077
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36078
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36079
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36080
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36081
-1.0388 -3.6015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
36082
1.0394 -3.6005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
36083
0.0006 -4.2008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
36084
1 2 1 0
36085
2 3 2 0
36086
2 4 1 0
36087
4 5 2 0
36088
5 6 1 0
36089
6 7 2 0
36090
7 8 1 0
36091
8 9 2 0
36092
9 4 1 0
36093
9 10 1 0
36094
10 11 1 0
36095
10 12 1 0
36096
10 13 1 0
36097
M END
36098
> <ID> (808)
36099
1022
36100
36101
> <NAME> (808)
36102
Trifluoro-o-toluic_Acid
36103
36104
> <SOL> (808)
36105
-1.6
36106
36107
> <SOL_classification> (808)
36108
(B) medium
36109
36110
> <smiles> (808)
36111
OC(=O)c1ccccc1C(F)(F)F
36112
36113
$$$$
36114
2-Chlorophenoxyacetic_Acid
36115
RDKit 2D
36116
36117
12 12 0 0 0 0 0 0 0 0999 V2000
36118
5.2024 -2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36119
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36120
6.2387 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36121
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36122
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36123
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36124
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36125
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36126
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36127
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36128
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36129
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36130
1 2 1 0
36131
2 3 2 0
36132
2 4 1 0
36133
4 5 1 0
36134
5 6 1 0
36135
6 7 2 0
36136
7 8 1 0
36137
8 9 2 0
36138
9 10 1 0
36139
10 11 2 0
36140
11 6 1 0
36141
11 12 1 0
36142
M END
36143
> <ID> (809)
36144
1024
36145
36146
> <NAME> (809)
36147
2-Chlorophenoxyacetic_Acid
36148
36149
> <SOL> (809)
36150
-2.16
36151
36152
> <SOL_classification> (809)
36153
(B) medium
36154
36155
> <smiles> (809)
36156
OC(=O)COc1ccccc1Cl
36157
36158
$$$$
36159
4-Chlorophenoxyacetic_Acid
36160
RDKit 2D
36161
36162
12 12 0 0 0 0 0 0 0 0999 V2000
36163
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36164
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36165
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36166
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36167
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36168
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36169
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36170
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36171
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36172
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36173
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36174
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36175
1 2 2 0
36176
2 3 1 0
36177
2 4 1 0
36178
4 5 1 0
36179
5 6 1 0
36180
6 7 2 0
36181
7 8 1 0
36182
8 9 2 0
36183
9 10 1 0
36184
9 11 1 0
36185
6 12 1 0
36186
12 10 2 0
36187
M END
36188
> <ID> (810)
36189
1025
36190
36191
> <NAME> (810)
36192
4-Chlorophenoxyacetic_Acid
36193
36194
> <SOL> (810)
36195
-2.29
36196
36197
> <SOL_classification> (810)
36198
(B) medium
36199
36200
> <smiles> (810)
36201
O=C(O)COc(ccc(c1)Cl)c1
36202
36203
$$$$
36204
Chloramben_Methyl_Ester
36205
RDKit 2D
36206
36207
13 13 0 0 0 0 0 0 0 0999 V2000
36208
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36209
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36210
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36211
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36212
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36213
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36214
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36215
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36216
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36217
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36218
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36219
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36220
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36221
1 2 2 0
36222
2 3 1 0
36223
3 4 1 0
36224
2 5 1 0
36225
5 6 2 0
36226
6 7 1 0
36227
7 8 1 0
36228
7 9 2 0
36229
9 10 1 0
36230
10 11 1 0
36231
6 12 1 0
36232
5 13 1 0
36233
13 10 2 0
36234
M END
36235
> <ID> (811)
36236
1026
36237
36238
> <NAME> (811)
36239
Chloramben_Methyl_Ester
36240
36241
> <SOL> (811)
36242
-3.26
36243
36244
> <SOL_classification> (811)
36245
(A) low
36246
36247
> <smiles> (811)
36248
O=C(OC)c(c(c(N)cc1Cl)Cl)c1
36249
36250
$$$$
36251
Cyclohexanol_Acetate
36252
RDKit 2D
36253
36254
10 10 0 0 0 0 0 0 0 0999 V2000
36255
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36256
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36257
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36258
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36259
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36260
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36261
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36262
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36263
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36264
2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36265
1 2 1 0
36266
2 3 1 0
36267
3 4 1 0
36268
4 5 1 0
36269
5 6 1 0
36270
6 1 1 0
36271
6 7 1 0
36272
7 8 1 0
36273
8 9 2 0
36274
8 10 1 0
36275
M END
36276
> <ID> (812)
36277
1027
36278
36279
> <NAME> (812)
36280
Cyclohexanol_Acetate
36281
36282
> <SOL> (812)
36283
-1.67
36284
36285
> <SOL_classification> (812)
36286
(B) medium
36287
36288
> <smiles> (812)
36289
C1CCCCC1OC(=O)C
36290
36291
$$$$
36292
Vanillic_Acid
36293
RDKit 2D
36294
36295
12 12 0 0 0 0 0 0 0 0999 V2000
36296
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36297
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36298
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36299
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36300
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36301
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36302
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36303
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36304
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36305
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36306
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36307
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36308
1 2 2 0
36309
2 3 1 0
36310
2 4 1 0
36311
4 5 2 0
36312
5 6 1 0
36313
6 7 2 0
36314
7 8 1 0
36315
7 9 1 0
36316
9 10 1 0
36317
10 11 1 0
36318
4 12 1 0
36319
12 9 2 0
36320
M END
36321
> <ID> (813)
36322
1029
36323
36324
> <NAME> (813)
36325
Vanillic_Acid
36326
36327
> <SOL> (813)
36328
-2.05
36329
36330
> <SOL_classification> (813)
36331
(B) medium
36332
36333
> <smiles> (813)
36334
O=C(O)c(ccc(O)c1OC)c1
36335
36336
$$$$
36337
Phenol,_4-chloro-3,5-dimethyl-
36338
RDKit 2D
36339
36340
10 10 0 0 0 0 0 0 0 0999 V2000
36341
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36342
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36343
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36344
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36345
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36346
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36347
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36348
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36349
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36350
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36351
1 2 1 0
36352
2 3 2 0
36353
3 4 1 0
36354
4 5 2 0
36355
5 6 1 0
36356
6 7 1 0
36357
5 8 1 0
36358
4 9 1 0
36359
2 10 1 0
36360
10 6 2 0
36361
M END
36362
> <ID> (814)
36363
1030
36364
36365
> <NAME> (814)
36366
Phenol,_4-chloro-3,5-dimethyl-
36367
36368
> <SOL> (814)
36369
-2.8
36370
36371
> <SOL_classification> (814)
36372
(B) medium
36373
36374
> <smiles> (814)
36375
Oc(cc(c(c1C)Cl)C)c1
36376
36377
$$$$
36378
m-Aminoacetophenone
36379
RDKit 2D
36380
36381
10 10 0 0 0 0 0 0 0 0999 V2000
36382
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36383
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36384
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36385
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36386
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36387
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36388
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36389
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36390
1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36391
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36392
1 2 2 0
36393
2 3 1 0
36394
3 4 2 0
36395
4 5 1 0
36396
4 6 1 0
36397
6 7 2 0
36398
7 1 1 0
36399
7 8 1 0
36400
8 9 2 0
36401
8 10 1 0
36402
M END
36403
> <ID> (815)
36404
1031
36405
36406
> <NAME> (815)
36407
m-Aminoacetophenone
36408
36409
> <SOL> (815)
36410
-1.28
36411
36412
> <SOL_classification> (815)
36413
(B) medium
36414
36415
> <smiles> (815)
36416
c1ccc(N)cc1C(=O)C
36417
36418
$$$$
36419
p-Aminoacetophenone
36420
RDKit 2D
36421
36422
10 10 0 0 0 0 0 0 0 0999 V2000
36423
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36424
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36425
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36426
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36427
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36428
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36429
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36430
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36431
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36432
3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36433
1 2 2 0
36434
2 3 1 0
36435
3 4 2 0
36436
4 5 1 0
36437
5 6 2 0
36438
6 7 1 0
36439
6 8 1 0
36440
3 9 1 0
36441
9 8 2 0
36442
2 10 1 0
36443
M END
36444
> <ID> (816)
36445
1032
36446
36447
> <NAME> (816)
36448
p-Aminoacetophenone
36449
36450
> <SOL> (816)
36451
-1.61
36452
36453
> <SOL_classification> (816)
36454
(B) medium
36455
36456
> <smiles> (816)
36457
O=C(c(ccc(N)c1)c1)C
36458
36459
$$$$
36460
2,3-Xylenol
36461
RDKit 2D
36462
36463
9 9 0 0 0 0 0 0 0 0999 V2000
36464
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36465
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36466
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36467
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36468
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36469
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36470
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36471
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36472
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36473
1 2 1 0
36474
2 3 2 0
36475
3 4 1 0
36476
4 5 2 0
36477
5 6 1 0
36478
4 7 1 0
36479
3 8 1 0
36480
2 9 1 0
36481
9 6 2 0
36482
M END
36483
> <ID> (817)
36484
1034
36485
36486
> <NAME> (817)
36487
2,3-Xylenol
36488
36489
> <SOL> (817)
36490
-1.43
36491
36492
> <SOL_classification> (817)
36493
(B) medium
36494
36495
> <smiles> (817)
36496
Oc(c(c(cc1)C)C)c1
36497
36498
$$$$
36499
2,5-Xylenol
36500
RDKit 2D
36501
36502
9 9 0 0 0 0 0 0 0 0999 V2000
36503
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36504
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36505
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36506
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36507
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36508
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36509
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36510
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36511
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36512
1 2 1 0
36513
2 3 2 0
36514
3 4 1 0
36515
4 5 2 0
36516
5 6 1 0
36517
6 7 1 0
36518
3 8 1 0
36519
2 9 1 0
36520
9 6 2 0
36521
M END
36522
> <ID> (818)
36523
1035
36524
36525
> <NAME> (818)
36526
2,5-Xylenol
36527
36528
> <SOL> (818)
36529
-1.54
36530
36531
> <SOL_classification> (818)
36532
(B) medium
36533
36534
> <smiles> (818)
36535
Oc(c(ccc1C)C)c1
36536
36537
$$$$
36538
2,6-Xylenol
36539
RDKit 2D
36540
36541
9 9 0 0 0 0 0 0 0 0999 V2000
36542
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36543
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36544
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36545
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36546
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36547
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36548
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36549
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36550
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36551
1 2 1 0
36552
2 3 2 0
36553
3 4 1 0
36554
4 5 2 0
36555
5 6 1 0
36556
3 7 1 0
36557
2 8 1 0
36558
8 6 2 0
36559
8 9 1 0
36560
M END
36561
> <ID> (819)
36562
1036
36563
36564
> <NAME> (819)
36565
2,6-Xylenol
36566
36567
> <SOL> (819)
36568
-1.31
36569
36570
> <SOL_classification> (819)
36571
(B) medium
36572
36573
> <smiles> (819)
36574
Oc(c(ccc1)C)c1C
36575
36576
$$$$
36577
3,4-Xylenol
36578
RDKit 2D
36579
36580
9 9 0 0 0 0 0 0 0 0999 V2000
36581
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36582
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36583
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36584
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36585
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36586
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36587
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36588
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36589
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36590
1 2 1 0
36591
2 3 2 0
36592
3 4 1 0
36593
4 5 2 0
36594
5 6 1 0
36595
6 7 1 0
36596
5 8 1 0
36597
2 9 1 0
36598
9 6 2 0
36599
M END
36600
> <ID> (820)
36601
1037
36602
36603
> <NAME> (820)
36604
3,4-Xylenol
36605
36606
> <SOL> (820)
36607
-1.41
36608
36609
> <SOL_classification> (820)
36610
(B) medium
36611
36612
> <smiles> (820)
36613
Oc(ccc(c1C)C)c1
36614
36615
$$$$
36616
Endothall
36617
RDKit 2D
36618
36619
13 14 0 0 0 0 0 0 0 0999 V2000
36620
1.2313 0.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36621
0.0477 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36622
-0.3728 -0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36623
-0.9064 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36624
-0.4903 2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36625
1.0007 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36626
1.6855 1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36627
1.5120 3.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36628
-1.9910 2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36629
-2.3179 4.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36630
-3.5214 2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36631
-3.6849 1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36632
-2.3179 2.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36633
1 2 2 0
36634
2 3 1 0
36635
2 4 1 0
36636
4 5 1 0
36637
5 6 1 0
36638
6 7 2 0
36639
6 8 1 0
36640
5 9 1 0
36641
9 10 1 0
36642
9 11 1 0
36643
11 12 1 0
36644
4 13 1 0
36645
13 10 1 0
36646
13 12 1 0
36647
M END
36648
> <ID> (821)
36649
1039
36650
36651
> <NAME> (821)
36652
Endothall
36653
36654
> <SOL> (821)
36655
-0.27
36656
36657
> <SOL_classification> (821)
36658
(C) high
36659
36660
> <smiles> (821)
36661
O=C(O)C(C(C(=O)O)C(O1)CC2)C12
36662
36663
$$$$
36664
N,N-Diallyldichloroacetamide
36665
RDKit 2D
36666
36667
12 11 0 0 0 0 0 0 0 0999 V2000
36668
2.8649 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36669
3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36670
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36671
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36672
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36673
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36674
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36675
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36676
7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36677
5.2039 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36678
5.2063 4.1994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36679
6.2421 2.3976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36680
1 2 2 0
36681
2 3 1 0
36682
3 4 1 0
36683
4 5 1 0
36684
5 6 2 0
36685
3 7 1 0
36686
7 8 1 0
36687
8 9 2 0
36688
2 10 1 0
36689
10 11 1 0
36690
10 12 1 0
36691
M END
36692
> <ID> (822)
36693
1040
36694
36695
> <NAME> (822)
36696
N,N-Diallyldichloroacetamide
36697
36698
> <SOL> (822)
36699
-1.62
36700
36701
> <SOL_classification> (822)
36702
(B) medium
36703
36704
> <smiles> (822)
36705
O=C(N(CC=C)CC=C)C(Cl)Cl
36706
36707
$$$$
36708
Chloralose
36709
RDKit 2D
36710
36711
17 18 0 0 0 0 0 0 0 0999 V2000
36712
-1.7333 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36713
-0.2419 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36714
0.9876 1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36715
2.1968 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36716
1.7333 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36717
2.4305 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36718
3.6269 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36719
4.5095 0.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36720
3.9559 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36721
5.1012 2.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36722
0.2217 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36723
-0.9876 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36724
-2.1968 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36725
-3.6167 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36726
-4.5175 -0.3906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36727
-3.8532 -2.3599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36728
-4.7537 -1.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36729
1 2 1 0
36730
2 3 1 0
36731
3 4 1 0
36732
4 5 1 0
36733
5 6 1 0
36734
4 7 1 0
36735
7 8 1 0
36736
7 9 1 0
36737
9 10 1 0
36738
2 11 1 0
36739
11 5 1 0
36740
11 12 1 0
36741
1 13 1 0
36742
13 12 1 0
36743
13 14 1 0
36744
14 15 1 0
36745
14 16 1 0
36746
14 17 1 0
36747
M END
36748
> <ID> (823)
36749
1041
36750
36751
> <NAME> (823)
36752
Chloralose
36753
36754
> <SOL> (823)
36755
-1.84
36756
36757
> <SOL_classification> (823)
36758
(B) medium
36759
36760
> <smiles> (823)
36761
O(C(OC(C1O)C(O)CO)C1O2)C2C(Cl)(Cl)Cl
36762
36763
$$$$
36764
Phenylethanolamine
36765
RDKit 2D
36766
36767
10 10 0 0 0 0 0 0 0 0999 V2000
36768
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36769
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36770
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36771
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36772
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36773
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36774
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36775
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36776
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36777
3.6331 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36778
1 2 1 0
36779
2 3 1 0
36780
3 4 2 0
36781
4 5 1 0
36782
5 6 2 0
36783
6 7 1 0
36784
3 8 1 0
36785
8 7 2 0
36786
2 9 1 0
36787
9 10 1 0
36788
M END
36789
> <ID> (824)
36790
1042
36791
36792
> <NAME> (824)
36793
Phenylethanolamine
36794
36795
> <SOL> (824)
36796
-0.48
36797
36798
> <SOL_classification> (824)
36799
(C) high
36800
36801
> <smiles> (824)
36802
OC(c(cccc1)c1)CN
36803
36804
$$$$
36805
2-Chloroallyl_Diethyldithiocarbamate
36806
RDKit 2D
36807
36808
12 11 0 0 0 0 0 0 0 0999 V2000
36809
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36810
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36811
2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36812
2.5969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36813
1.5568 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36814
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36815
3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36816
5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36817
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36818
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36819
7.7999 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
36820
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36821
1 2 1 0
36822
2 3 1 0
36823
3 4 1 0
36824
4 5 1 0
36825
3 6 1 0
36826
6 7 2 0
36827
6 8 1 0
36828
8 9 1 0
36829
9 10 1 0
36830
10 11 1 0
36831
10 12 2 0
36832
M END
36833
> <ID> (825)
36834
1044
36835
36836
> <NAME> (825)
36837
2-Chloroallyl_Diethyldithiocarbamate
36838
36839
> <SOL> (825)
36840
-3.39
36841
36842
> <SOL_classification> (825)
36843
(A) low
36844
36845
> <smiles> (825)
36846
CCN(CC)C(=S)SCC(Cl)=C
36847
36848
$$$$
36849
2,4-Octadione
36850
RDKit 2D
36851
36852
10 9 0 0 0 0 0 0 0 0999 V2000
36853
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36854
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36855
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36856
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36857
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36858
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36859
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36860
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36861
8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36862
7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36863
1 2 1 0
36864
2 3 1 0
36865
3 4 1 0
36866
4 5 1 0
36867
5 6 2 0
36868
5 7 1 0
36869
7 8 1 0
36870
8 9 2 0
36871
8 10 1 0
36872
M END
36873
> <ID> (826)
36874
1045
36875
36876
> <NAME> (826)
36877
2,4-Octadione
36878
36879
> <SOL> (826)
36880
-1.56
36881
36882
> <SOL_classification> (826)
36883
(B) medium
36884
36885
> <smiles> (826)
36886
CCCCC(=O)CC(=O)C
36887
36888
$$$$
36889
3-Propyl-2,4-pentadione
36890
RDKit 2D
36891
36892
10 9 0 0 0 0 0 0 0 0999 V2000
36893
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36894
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36895
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36896
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36897
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36898
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36899
6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36900
2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36901
3.6432 -2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36902
1.5649 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36903
1 2 1 0
36904
2 3 2 0
36905
2 4 1 0
36906
4 5 1 0
36907
5 6 1 0
36908
6 7 1 0
36909
4 8 1 0
36910
8 9 2 0
36911
8 10 1 0
36912
M END
36913
> <ID> (827)
36914
1046
36915
36916
> <NAME> (827)
36917
3-Propyl-2,4-pentadione
36918
36919
> <SOL> (827)
36920
-0.88
36921
36922
> <SOL_classification> (827)
36923
(C) high
36924
36925
> <smiles> (827)
36926
CC(=O)C(CCC)C(=O)C
36927
36928
$$$$
36929
5,5-Dimethyl-2,4-hexadione
36930
RDKit 2D
36931
36932
10 9 0 0 0 0 0 0 0 0999 V2000
36933
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36934
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36935
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36936
0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36937
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36938
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36939
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36940
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36941
6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36942
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36943
1 2 1 0
36944
2 3 1 0
36945
2 4 1 0
36946
2 5 1 0
36947
5 6 2 0
36948
5 7 1 0
36949
7 8 1 0
36950
8 9 2 0
36951
8 10 1 0
36952
M END
36953
> <ID> (828)
36954
1047
36955
36956
> <NAME> (828)
36957
5,5-Dimethyl-2,4-hexadione
36958
36959
> <SOL> (828)
36960
-1.63
36961
36962
> <SOL_classification> (828)
36963
(B) medium
36964
36965
> <smiles> (828)
36966
CC(C)(C)C(=O)CC(=O)C
36967
36968
$$$$
36969
Pelletierine
36970
RDKit 2D
36971
36972
10 10 0 0 0 0 0 0 0 0999 V2000
36973
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36974
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36975
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36976
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36977
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36978
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36979
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36980
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36981
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36982
2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36983
1 2 1 0
36984
2 3 1 0
36985
3 4 1 0
36986
4 5 1 0
36987
5 6 1 0
36988
6 1 1 0
36989
6 7 1 0
36990
7 8 1 0
36991
8 9 2 0
36992
8 10 1 0
36993
M END
36994
> <ID> (829)
36995
1049
36996
36997
> <NAME> (829)
36998
Pelletierine
36999
37000
> <SOL> (829)
37001
-0.45
37002
37003
> <SOL_classification> (829)
37004
(C) high
37005
37006
> <smiles> (829)
37007
N1CCCCC1CC(=O)C
37008
37009
$$$$
37010
Isocarbamid
37011
RDKit 2D
37012
37013
13 13 0 0 0 0 0 0 0 0999 V2000
37014
1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37015
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37016
1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37017
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37018
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37019
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37020
-1.6332 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37021
-1.1470 -3.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37022
-3.1255 -2.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37023
-4.0102 -3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37024
-5.5026 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37025
-6.2099 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37026
-5.9887 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37027
1 2 2 0
37028
2 3 1 0
37029
3 4 1 0
37030
4 5 1 0
37031
5 6 1 0
37032
6 2 1 0
37033
6 7 1 0
37034
7 8 2 0
37035
7 9 1 0
37036
9 10 1 0
37037
10 11 1 0
37038
11 12 1 0
37039
11 13 1 0
37040
M END
37041
> <ID> (830)
37042
1050
37043
37044
> <NAME> (830)
37045
Isocarbamid
37046
37047
> <SOL> (830)
37048
-2.15
37049
37050
> <SOL_classification> (830)
37051
(B) medium
37052
37053
> <smiles> (830)
37054
O=C1NCCN1C(=O)NCC(C)C
37055
37056
$$$$
37057
1,1,3-Trimethylcyclopentane
37058
RDKit 2D
37059
37060
8 8 0 0 0 0 0 0 0 0999 V2000
37061
1.9414 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37062
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37063
0.2457 -2.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37064
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37065
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37066
0.0000 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37067
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37068
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37069
1 2 1 0
37070
2 3 1 0
37071
2 4 1 0
37072
4 5 1 0
37073
5 6 1 0
37074
5 7 1 0
37075
7 8 1 0
37076
8 2 1 0
37077
M END
37078
> <ID> (831)
37079
1051
37080
37081
> <NAME> (831)
37082
1,1,3-Trimethylcyclopentane
37083
37084
> <SOL> (831)
37085
-4.48
37086
37087
> <SOL_classification> (831)
37088
(A) low
37089
37090
> <smiles> (831)
37091
CC1(C)CC(C)CC1
37092
37093
$$$$
37094
1,4-Dimethylcyclohexane
37095
RDKit 2D
37096
37097
8 8 0 0 0 0 0 0 0 0999 V2000
37098
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37099
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37100
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37101
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37102
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37103
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37104
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37105
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37106
1 2 1 0
37107
2 3 1 0
37108
3 4 1 0
37109
4 5 1 0
37110
5 6 1 0
37111
5 7 1 0
37112
7 8 1 0
37113
8 2 1 0
37114
M END
37115
> <ID> (832)
37116
1052
37117
37118
> <NAME> (832)
37119
1,4-Dimethylcyclohexane
37120
37121
> <SOL> (832)
37122
-4.47
37123
37124
> <SOL_classification> (832)
37125
(A) low
37126
37127
> <smiles> (832)
37128
CC1CCC(C)CC1
37129
37130
$$$$
37131
n-Propylcyclopentane
37132
RDKit 2D
37133
37134
8 8 0 0 0 0 0 0 0 0999 V2000
37135
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37136
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37137
2.6375 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37138
2.9474 2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37139
4.0879 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37140
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37141
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37142
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37143
1 2 1 0
37144
2 3 1 0
37145
3 4 1 0
37146
4 5 1 0
37147
2 6 1 0
37148
6 7 1 0
37149
7 8 1 0
37150
8 1 1 0
37151
M END
37152
> <ID> (833)
37153
1054
37154
37155
> <NAME> (833)
37156
n-Propylcyclopentane
37157
37158
> <SOL> (833)
37159
-4.74
37160
37161
> <SOL_classification> (833)
37162
(A) low
37163
37164
> <smiles> (833)
37165
C1C(CCC)CCC1
37166
37167
$$$$
37168
trans-1,2-Dimethylcyclohexane
37169
RDKit 2D
37170
37171
8 8 0 0 0 0 0 0 0 0999 V2000
37172
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37173
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37174
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37175
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37176
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37177
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37178
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37179
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37180
1 2 1 0
37181
2 3 1 0
37182
2 4 1 0
37183
4 5 1 0
37184
4 6 1 0
37185
6 7 1 0
37186
7 8 1 0
37187
8 1 1 0
37188
M END
37189
> <ID> (834)
37190
1055
37191
37192
> <NAME> (834)
37193
trans-1,2-Dimethylcyclohexane
37194
37195
> <SOL> (834)
37196
-4.33
37197
37198
> <SOL_classification> (834)
37199
(A) low
37200
37201
> <smiles> (834)
37202
C1C(C)C(C)CCC1
37203
37204
$$$$
37205
n-Heptyl_Carbamate
37206
RDKit 2D
37207
37208
11 10 0 0 0 0 0 0 0 0999 V2000
37209
1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37210
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37211
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37212
2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37213
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37214
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37215
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37216
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37217
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37218
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37219
11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37220
1 2 1 0
37221
2 3 2 0
37222
2 4 1 0
37223
4 5 1 0
37224
5 6 1 0
37225
6 7 1 0
37226
7 8 1 0
37227
8 9 1 0
37228
9 10 1 0
37229
10 11 1 0
37230
M END
37231
> <ID> (835)
37232
1056
37233
37234
> <NAME> (835)
37235
n-Heptyl_Carbamate
37236
37237
> <SOL> (835)
37238
-2.62
37239
37240
> <SOL_classification> (835)
37241
(B) medium
37242
37243
> <smiles> (835)
37244
NC(=O)OCCCCCCC
37245
37246
$$$$
37247
2-Ethyl-1,3-hexanediol
37248
RDKit 2D
37249
37250
10 9 0 0 0 0 0 0 0 0999 V2000
37251
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37252
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37253
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37254
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37255
3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37256
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37257
5.2030 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37258
6.2431 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37259
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37260
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37261
1 2 1 0
37262
2 3 1 0
37263
3 4 1 0
37264
4 5 1 0
37265
4 6 1 0
37266
6 7 1 0
37267
7 8 1 0
37268
6 9 1 0
37269
9 10 1 0
37270
M END
37271
> <ID> (836)
37272
1057
37273
37274
> <NAME> (836)
37275
2-Ethyl-1,3-hexanediol
37276
37277
> <SOL> (836)
37278
-0.54
37279
37280
> <SOL_classification> (836)
37281
(C) high
37282
37283
> <smiles> (836)
37284
CCCC(O)C(CC)CO
37285
37286
$$$$
37287
Methazole
37288
RDKit 2D
37289
37290
16 17 0 0 0 0 0 0 0 0999 V2000
37291
6.1467 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37292
4.9531 -1.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37293
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37294
4.6873 -4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37295
2.7343 -2.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37296
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37297
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37298
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37299
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37300
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37301
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
37302
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37303
-2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
37304
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37305
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37306
4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37307
1 2 1 0
37308
2 3 1 0
37309
3 4 2 0
37310
3 5 1 0
37311
5 6 1 0
37312
6 7 1 0
37313
7 8 2 0
37314
8 9 1 0
37315
9 10 2 0
37316
10 11 1 0
37317
10 12 1 0
37318
12 13 1 0
37319
12 14 2 0
37320
14 7 1 0
37321
6 15 1 0
37322
15 2 1 0
37323
15 16 2 0
37324
M END
37325
> <ID> (837)
37326
1059
37327
37328
> <NAME> (837)
37329
Methazole
37330
37331
> <SOL> (837)
37332
-2.82
37333
37334
> <SOL_classification> (837)
37335
(B) medium
37336
37337
> <smiles> (837)
37338
CN2C(=O)ON(c1ccc(Cl)c(Cl)c1)C2=O
37339
37340
$$$$
37341
Tricyclazole
37342
RDKit 2D
37343
37344
13 15 0 0 0 0 0 0 0 0999 V2000
37345
-1.8591 2.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37346
-2.2225 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37347
-3.6810 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37348
-4.1672 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37349
-3.1485 -1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37350
-1.6669 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37351
-0.4399 -1.9215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37352
0.7408 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37353
2.2688 -1.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37354
2.7318 0.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37355
1.5048 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37356
0.3010 0.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37357
-1.2039 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37358
1 2 1 0
37359
2 3 2 0
37360
3 4 1 0
37361
4 5 2 0
37362
5 6 1 0
37363
6 7 1 0
37364
7 8 1 0
37365
8 9 2 0
37366
9 10 1 0
37367
10 11 2 0
37368
11 12 1 0
37369
12 8 1 0
37370
12 13 1 0
37371
13 2 1 0
37372
13 6 2 0
37373
M END
37374
> <ID> (838)
37375
1060
37376
37377
> <NAME> (838)
37378
Tricyclazole
37379
37380
> <SOL> (838)
37381
-2.07
37382
37383
> <SOL_classification> (838)
37384
(B) medium
37385
37386
> <smiles> (838)
37387
Cc1cccc2sc3nncn3c12
37388
37389
$$$$
37390
Dichlorprop
37391
RDKit 2D
37392
37393
14 14 0 0 0 0 0 0 0 0999 V2000
37394
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37395
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37396
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37397
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37398
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37399
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37400
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37401
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37402
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37403
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37404
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
37405
2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
37406
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37407
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37408
1 2 2 0
37409
2 3 1 0
37410
2 4 1 0
37411
4 5 1 0
37412
5 6 1 0
37413
6 7 2 0
37414
7 8 1 0
37415
8 9 2 0
37416
9 10 1 0
37417
9 11 1 0
37418
7 12 1 0
37419
6 13 1 0
37420
13 10 2 0
37421
4 14 1 0
37422
M END
37423
> <ID> (839)
37424
1061
37425
37426
> <NAME> (839)
37427
Dichlorprop
37428
37429
> <SOL> (839)
37430
-2.45
37431
37432
> <SOL_classification> (839)
37433
(B) medium
37434
37435
> <smiles> (839)
37436
O=C(O)C(Oc(c(cc(c1)Cl)Cl)c1)C
37437
37438
$$$$
37439
Atropic_Acid
37440
RDKit 2D
37441
37442
11 11 0 0 0 0 0 0 0 0999 V2000
37443
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37444
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37445
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37446
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37447
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37448
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37449
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37450
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37451
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37452
1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37453
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37454
1 2 2 0
37455
2 3 1 0
37456
3 4 2 0
37457
4 5 1 0
37458
5 6 2 0
37459
6 1 1 0
37460
6 7 1 0
37461
7 8 2 0
37462
7 9 1 0
37463
9 10 2 0
37464
9 11 1 0
37465
M END
37466
> <ID> (840)
37467
1062
37468
37469
> <NAME> (840)
37470
Atropic_Acid
37471
37472
> <SOL> (840)
37473
-2.06
37474
37475
> <SOL_classification> (840)
37476
(B) medium
37477
37478
> <smiles> (840)
37479
c1ccccc1C(=C)C(=O)O
37480
37481
$$$$
37482
(4-Chloro-2-methylphenoxy)acetic_Acid
37483
RDKit 2D
37484
37485
13 13 0 0 0 0 0 0 0 0999 V2000
37486
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37487
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37488
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37489
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37490
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37491
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37492
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37493
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37494
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37495
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37496
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
37497
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37498
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37499
1 2 2 0
37500
2 3 1 0
37501
2 4 1 0
37502
4 5 1 0
37503
5 6 1 0
37504
6 7 2 0
37505
7 8 1 0
37506
8 9 2 0
37507
9 10 1 0
37508
9 11 1 0
37509
7 12 1 0
37510
6 13 1 0
37511
13 10 2 0
37512
M END
37513
> <ID> (841)
37514
1064
37515
37516
> <NAME> (841)
37517
(4-Chloro-2-methylphenoxy)acetic_Acid
37518
37519
> <SOL> (841)
37520
-2.23
37521
37522
> <SOL_classification> (841)
37523
(B) medium
37524
37525
> <smiles> (841)
37526
O=C(O)COc(c(cc(c1)Cl)C)c1
37527
37528
$$$$
37529
3,5-Diiodotyrosine
37530
RDKit 2D
37531
37532
15 15 0 0 0 0 0 0 0 0999 V2000
37533
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37534
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37535
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37536
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37537
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37538
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37539
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37540
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37541
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37542
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37543
-2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
37544
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37545
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
37546
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37547
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37548
1 2 2 0
37549
2 3 1 0
37550
3 4 1 0
37551
4 5 1 0
37552
5 6 2 0
37553
6 7 1 0
37554
7 8 2 0
37555
8 9 1 0
37556
9 10 2 0
37557
10 5 1 0
37558
9 11 1 0
37559
8 12 1 0
37560
7 13 1 0
37561
3 14 1 0
37562
2 15 1 0
37563
M END
37564
> <ID> (842)
37565
1065
37566
37567
> <NAME> (842)
37568
3,5-Diiodotyrosine
37569
37570
> <SOL> (842)
37571
-2.86
37572
37573
> <SOL_classification> (842)
37574
(B) medium
37575
37576
> <smiles> (842)
37577
O=C(C(Cc1cc(c(c(c1)I)O)I)N)O
37578
37579
$$$$
37580
Hydrocinnamic_Acid
37581
RDKit 2D
37582
37583
11 11 0 0 0 0 0 0 0 0999 V2000
37584
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37585
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37586
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37587
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37588
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37589
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37590
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37591
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37592
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37593
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37594
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37595
1 2 2 0
37596
2 3 1 0
37597
2 4 1 0
37598
4 5 1 0
37599
5 6 1 0
37600
6 7 2 0
37601
7 8 1 0
37602
8 9 2 0
37603
9 10 1 0
37604
6 11 1 0
37605
11 10 2 0
37606
M END
37607
> <ID> (843)
37608
1066
37609
37610
> <NAME> (843)
37611
Hydrocinnamic_Acid
37612
37613
> <SOL> (843)
37614
-1.41
37615
37616
> <SOL_classification> (843)
37617
(B) medium
37618
37619
> <smiles> (843)
37620
O=C(O)CCc(cccc1)c1
37621
37622
$$$$
37623
dl-Tropic_Acid
37624
RDKit 2D
37625
37626
12 12 0 0 0 0 0 0 0 0999 V2000
37627
4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37628
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37629
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37630
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37631
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37632
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37633
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37634
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37635
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37636
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37637
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37638
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37639
1 2 1 0
37640
2 3 1 0
37641
3 4 1 0
37642
4 5 1 0
37643
4 6 2 0
37644
3 7 1 0
37645
7 8 2 0
37646
8 9 1 0
37647
9 10 2 0
37648
10 11 1 0
37649
11 12 2 0
37650
12 7 1 0
37651
M END
37652
> <ID> (844)
37653
1067
37654
37655
> <NAME> (844)
37656
dl-Tropic_Acid
37657
37658
> <SOL> (844)
37659
-0.93
37660
37661
> <SOL_classification> (844)
37662
(C) high
37663
37664
> <smiles> (844)
37665
OCC(C(O)=O)c1ccccc1
37666
37667
$$$$
37668
p-Aminopropiophenone
37669
RDKit 2D
37670
37671
11 11 0 0 0 0 0 0 0 0999 V2000
37672
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37673
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37674
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37675
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37676
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37677
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37678
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37679
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37680
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37681
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37682
3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37683
1 2 2 0
37684
2 3 1 0
37685
3 4 2 0
37686
4 5 1 0
37687
5 6 2 0
37688
6 7 1 0
37689
6 8 1 0
37690
3 9 1 0
37691
9 8 2 0
37692
2 10 1 0
37693
10 11 1 0
37694
M END
37695
> <ID> (845)
37696
1069
37697
37698
> <NAME> (845)
37699
p-Aminopropiophenone
37700
37701
> <SOL> (845)
37702
-2.63
37703
37704
> <SOL_classification> (845)
37705
(B) medium
37706
37707
> <smiles> (845)
37708
O=C(c(ccc(N)c1)c1)CC
37709
37710
$$$$
37711
Propionanilide
37712
RDKit 2D
37713
37714
11 11 0 0 0 0 0 0 0 0999 V2000
37715
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37716
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37717
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37718
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37719
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37720
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37721
0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37722
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37723
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37724
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37725
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37726
1 2 2 0
37727
2 3 1 0
37728
3 4 2 0
37729
4 5 1 0
37730
5 6 2 0
37731
6 1 1 0
37732
6 7 1 0
37733
7 8 1 0
37734
8 9 2 0
37735
8 10 1 0
37736
10 11 1 0
37737
M END
37738
> <ID> (846)
37739
1070
37740
37741
> <NAME> (846)
37742
Propionanilide
37743
37744
> <SOL> (846)
37745
-1.92
37746
37747
> <SOL_classification> (846)
37748
(B) medium
37749
37750
> <smiles> (846)
37751
c1ccccc1NC(=O)CC
37752
37753
$$$$
37754
m-Tolyl_Methylcarbamate
37755
RDKit 2D
37756
37757
12 12 0 0 0 0 0 0 0 0999 V2000
37758
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37759
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37760
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37761
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37762
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37763
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37764
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37765
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37766
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37767
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37768
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37769
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37770
1 2 2 0
37771
2 3 1 0
37772
3 4 1 0
37773
4 5 2 0
37774
5 6 1 0
37775
6 7 2 0
37776
7 8 1 0
37777
8 9 1 0
37778
4 10 1 0
37779
10 8 2 0
37780
2 11 1 0
37781
11 12 1 0
37782
M END
37783
> <ID> (847)
37784
1071
37785
37786
> <NAME> (847)
37787
m-Tolyl_Methylcarbamate
37788
37789
> <SOL> (847)
37790
-1.8
37791
37792
> <SOL_classification> (847)
37793
(B) medium
37794
37795
> <smiles> (847)
37796
O=C(Oc(cccc1C)c1)NC
37797
37798
$$$$
37799
Levodopa
37800
RDKit 2D
37801
37802
14 14 0 0 0 0 0 0 0 0999 V2000
37803
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37804
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37805
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37806
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37807
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37808
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37809
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37810
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37811
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37812
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37813
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37814
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37815
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37816
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37817
1 2 2 0
37818
2 3 1 0
37819
2 4 1 0
37820
4 5 1 0
37821
4 6 1 0
37822
6 7 1 0
37823
7 8 2 0
37824
8 9 1 0
37825
9 10 2 0
37826
10 11 1 0
37827
10 12 1 0
37828
12 13 1 0
37829
7 14 1 0
37830
14 12 2 0
37831
M END
37832
> <ID> (848)
37833
1072
37834
37835
> <NAME> (848)
37836
Levodopa
37837
37838
> <SOL> (848)
37839
-1.6
37840
37841
> <SOL_classification> (848)
37842
(B) medium
37843
37844
> <smiles> (848)
37845
O=C(O)C(N)Cc(ccc(O)c1O)c1
37846
37847
$$$$
37848
l-Camphoronic_Acid
37849
RDKit 2D
37850
37851
15 14 0 0 0 0 0 0 0 0999 V2000
37852
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37853
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37854
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37855
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37856
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37857
2.8608 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37858
3.9000 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37859
4.9388 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37860
2.8605 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37861
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37862
5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37863
6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37864
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37865
7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37866
6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37867
1 2 1 0
37868
2 3 2 0
37869
2 4 1 0
37870
4 5 1 0
37871
5 6 1 0
37872
5 7 1 0
37873
7 8 2 0
37874
7 9 1 0
37875
5 10 1 0
37876
10 11 1 0
37877
10 12 1 0
37878
10 13 1 0
37879
13 14 2 0
37880
13 15 1 0
37881
M END
37882
> <ID> (849)
37883
1074
37884
37885
> <NAME> (849)
37886
l-Camphoronic_Acid
37887
37888
> <SOL> (849)
37889
-0.29
37890
37891
> <SOL_classification> (849)
37892
(C) high
37893
37894
> <smiles> (849)
37895
OC(=O)CC(C)(C(=O)O)C(C)(C)C(=O)O
37896
37897
$$$$
37898
Ecgonine
37899
RDKit 2D
37900
37901
13 14 0 0 0 0 0 0 0 0999 V2000
37902
-2.9059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37903
-1.5915 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37904
-1.0551 3.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37905
-1.0551 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37906
-0.4292 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37907
0.7421 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37908
1.7500 -0.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37909
0.4113 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37910
1.5819 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37911
2.6984 1.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37912
1.4051 3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37913
-0.7689 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37914
-2.2889 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37915
1 2 1 0
37916
2 3 1 0
37917
3 4 1 0
37918
2 5 1 0
37919
5 6 1 0
37920
6 7 1 0
37921
6 8 1 0
37922
8 9 1 0
37923
9 10 2 0
37924
9 11 1 0
37925
8 12 1 0
37926
12 3 1 0
37927
12 13 1 0
37928
13 1 1 0
37929
M END
37930
> <ID> (850)
37931
1075
37932
37933
> <NAME> (850)
37934
Ecgonine
37935
37936
> <SOL> (850)
37937
-0.02
37938
37939
> <SOL_classification> (850)
37940
(C) high
37941
37942
> <smiles> (850)
37943
C1C(N2C)CC(O)C(C(=O)O)C2C1
37944
37945
$$$$
37946
Azelaic_Acid
37947
RDKit 2D
37948
37949
13 12 0 0 0 0 0 0 0 0999 V2000
37950
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37951
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37952
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37953
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37954
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37955
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37956
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37957
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37958
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37959
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37960
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37961
12.7393 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37962
11.6999 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37963
1 2 2 0
37964
2 3 1 0
37965
2 4 1 0
37966
4 5 1 0
37967
5 6 1 0
37968
6 7 1 0
37969
7 8 1 0
37970
8 9 1 0
37971
9 10 1 0
37972
10 11 1 0
37973
11 12 2 0
37974
11 13 1 0
37975
M END
37976
> <ID> (851)
37977
1076
37978
37979
> <NAME> (851)
37980
Azelaic_Acid
37981
37982
> <SOL> (851)
37983
-1.89
37984
37985
> <SOL_classification> (851)
37986
(B) medium
37987
37988
> <smiles> (851)
37989
O=C(O)CCCCCCCC(=O)O
37990
37991
$$$$
37992
Thiofanox
37993
RDKit 2D
37994
37995
14 13 0 0 0 0 0 0 0 0999 V2000
37996
7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37997
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37998
6.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37999
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38000
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38001
3.8969 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38002
2.8568 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38003
3.8950 3.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38004
4.9351 2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38005
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38006
1.3000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38007
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38008
9.0999 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38009
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38010
1 2 2 0
38011
2 3 1 0
38012
3 4 1 0
38013
4 5 2 3
38014
5 6 1 0
38015
6 7 1 0
38016
6 8 1 0
38017
6 9 1 0
38018
5 10 1 0
38019
10 11 1 0
38020
11 12 1 0
38021
2 13 1 0
38022
13 14 1 0
38023
M END
38024
> <ID> (852)
38025
1077
38026
38027
> <NAME> (852)
38028
Thiofanox
38029
38030
> <SOL> (852)
38031
-1.62
38032
38033
> <SOL_classification> (852)
38034
(B) medium
38035
38036
> <smiles> (852)
38037
O=C(ON=C(C(C)(C)C)CSC)NC
38038
38039
$$$$
38040
n-Octyl_Carbamate
38041
RDKit 2D
38042
38043
12 11 0 0 0 0 0 0 0 0999 V2000
38044
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38045
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38046
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38047
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38048
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38049
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38050
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38051
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38052
10.3999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38053
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38054
12.7393 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38055
11.6999 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38056
1 2 1 0
38057
2 3 1 0
38058
3 4 1 0
38059
4 5 1 0
38060
5 6 1 0
38061
6 7 1 0
38062
7 8 1 0
38063
8 9 1 0
38064
9 10 1 0
38065
10 11 2 0
38066
10 12 1 0
38067
M END
38068
> <ID> (853)
38069
1079
38070
38071
> <NAME> (853)
38072
n-Octyl_Carbamate
38073
38074
> <SOL> (853)
38075
-3.3
38076
38077
> <SOL_classification> (853)
38078
(A) low
38079
38080
> <smiles> (853)
38081
CCCCCCCCOC(=O)N
38082
38083
$$$$
38084
Chlordene
38085
RDKit 2D
38086
38087
16 18 0 0 0 0 0 0 0 0999 V2000
38088
-2.6522 0.1786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38089
-1.4900 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38090
-2.0200 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38091
-2.9501 -1.7482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38092
-0.2800 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38093
-0.9384 -1.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38094
-0.1100 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38095
0.7769 2.7184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38096
-1.2361 2.3246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38097
1.1100 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38098
1.9300 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38099
3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38100
2.8900 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38101
1.6000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38102
0.1700 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38103
0.8859 1.4631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38104
1 2 1 0
38105
2 3 2 3
38106
3 4 1 0
38107
3 5 1 0
38108
5 6 1 0
38109
5 7 1 0
38110
7 8 1 0
38111
7 9 1 0
38112
5 10 1 0
38113
10 11 1 0
38114
11 12 1 0
38115
12 13 2 3
38116
13 14 1 0
38117
14 10 1 0
38118
14 15 1 0
38119
15 2 1 0
38120
15 7 1 0
38121
15 16 1 0
38122
M END
38123
> <ID> (854)
38124
1080
38125
38126
> <NAME> (854)
38127
Chlordene
38128
38129
> <SOL> (854)
38130
-5.64
38131
38132
> <SOL_classification> (854)
38133
(A) low
38134
38135
> <smiles> (854)
38136
ClC1=C(Cl)C(Cl)(C2(Cl)Cl)C3CC=CC3C12Cl
38137
38138
$$$$
38139
1-Hydroxychlordene
38140
RDKit 2D
38141
38142
17 19 0 0 0 0 0 0 0 0999 V2000
38143
1.0011 -2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38144
1.6500 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38145
2.8100 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38146
2.8100 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38147
1.7100 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38148
1.3000 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38149
-0.3200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38150
-1.0900 -0.9204 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38151
-2.2900 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38152
-1.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38153
-2.9233 0.4222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38154
0.1000 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38155
0.7968 1.6969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38156
-0.1500 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38157
-1.2382 2.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38158
0.8084 3.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38159
-2.6915 -1.9308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38160
1 2 1 0
38161
2 3 1 0
38162
3 4 2 3
38163
4 5 1 0
38164
5 6 1 0
38165
6 2 1 0
38166
6 7 1 0
38167
7 8 1 0
38168
7 9 1 0
38169
9 10 2 3
38170
10 11 1 0
38171
10 12 1 0
38172
12 5 1 0
38173
12 13 1 0
38174
12 14 1 0
38175
14 7 1 0
38176
14 15 1 0
38177
14 16 1 0
38178
9 17 1 0
38179
M END
38180
> <ID> (855)
38181
1081
38182
38183
> <NAME> (855)
38184
1-Hydroxychlordene
38185
38186
> <SOL> (855)
38187
-5.46
38188
38189
> <SOL_classification> (855)
38190
(A) low
38191
38192
> <smiles> (855)
38193
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
38194
38195
$$$$
38196
Brompyrazone
38197
RDKit 2D
38198
38199
15 16 0 0 0 0 0 0 0 0999 V2000
38200
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38201
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38202
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38203
2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
38204
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38205
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38206
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38207
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38208
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38209
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38210
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38211
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38212
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38213
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38214
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38215
1 2 2 0
38216
2 3 1 0
38217
3 4 1 0
38218
3 5 2 3
38219
5 6 1 0
38220
5 7 1 0
38221
7 8 2 3
38222
8 9 1 0
38223
9 2 1 0
38224
9 10 1 0
38225
10 11 2 0
38226
11 12 1 0
38227
12 13 2 0
38228
13 14 1 0
38229
14 15 2 0
38230
15 10 1 0
38231
M END
38232
> <ID> (856)
38233
1082
38234
38235
> <NAME> (856)
38236
Brompyrazone
38237
38238
> <SOL> (856)
38239
-3.12
38240
38241
> <SOL_classification> (856)
38242
(A) low
38243
38244
> <smiles> (856)
38245
O=C1C(Br)=C(N)C=NN1c2ccccc2
38246
38247
$$$$
38248
Captafol
38249
RDKit 2D
38250
38251
18 19 0 0 0 0 0 0 0 0999 V2000
38252
6.9616 -2.2794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38253
6.3513 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38254
6.9413 -0.2013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38255
4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38256
3.6506 -1.2719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38257
4.2606 -2.3052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38258
4.0872 0.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38259
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38260
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38261
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38262
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38263
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38264
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38265
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38266
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38267
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38268
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38269
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38270
1 2 1 0
38271
2 3 1 0
38272
2 4 1 0
38273
4 5 1 0
38274
4 6 1 0
38275
4 7 1 0
38276
7 8 1 0
38277
8 9 1 0
38278
9 10 2 0
38279
9 11 1 0
38280
11 12 1 0
38281
12 13 1 0
38282
13 14 2 3
38283
14 15 1 0
38284
15 16 1 0
38285
16 11 1 0
38286
16 17 1 0
38287
17 8 1 0
38288
17 18 2 0
38289
M END
38290
> <ID> (857)
38291
1084
38292
38293
> <NAME> (857)
38294
Captafol
38295
38296
> <SOL> (857)
38297
-5.4
38298
38299
> <SOL_classification> (857)
38300
(A) low
38301
38302
> <smiles> (857)
38303
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O
38304
38305
$$$$
38306
4-Hydroxy-2-methylquinoline
38307
RDKit 2D
38308
38309
12 13 0 0 0 0 0 0 0 0999 V2000
38310
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38311
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38312
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38313
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38314
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38315
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38316
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38317
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38318
3.6321 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38319
1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38320
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38321
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38322
1 2 2 0
38323
2 3 1 0
38324
3 4 2 0
38325
4 5 1 0
38326
5 6 1 0
38327
5 7 2 0
38328
7 8 1 0
38329
8 9 1 0
38330
8 10 2 0
38331
10 11 1 0
38332
11 4 1 0
38333
11 12 2 0
38334
12 1 1 0
38335
M END
38336
> <ID> (858)
38337
1085
38338
38339
> <NAME> (858)
38340
4-Hydroxy-2-methylquinoline
38341
38342
> <SOL> (858)
38343
-1.2
38344
38345
> <SOL_classification> (858)
38346
(B) medium
38347
38348
> <smiles> (858)
38349
c1ccc2c(O)cc(C)nc2c1
38350
38351
$$$$
38352
Chlorfenprop-methyl
38353
RDKit 2D
38354
38355
14 14 0 0 0 0 0 0 0 0999 V2000
38356
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38357
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38358
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38359
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38360
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38361
1.5548 -3.6021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38362
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38363
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38364
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38365
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38366
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38367
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38368
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38369
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38370
1 2 1 0
38371
2 3 1 0
38372
3 4 2 0
38373
3 5 1 0
38374
5 6 1 0
38375
5 7 1 0
38376
7 8 1 0
38377
8 9 2 0
38378
9 10 1 0
38379
10 11 2 0
38380
11 12 1 0
38381
11 13 1 0
38382
13 14 2 0
38383
14 8 1 0
38384
M END
38385
> <ID> (859)
38386
1086
38387
38388
> <NAME> (859)
38389
Chlorfenprop-methyl
38390
38391
> <SOL> (859)
38392
-3.77
38393
38394
> <SOL_classification> (859)
38395
(A) low
38396
38397
> <smiles> (859)
38398
COC(=O)C(Cl)Cc1ccc(Cl)cc1
38399
38400
$$$$
38401
2,4-DB
38402
RDKit 2D
38403
38404
15 15 0 0 0 0 0 0 0 0999 V2000
38405
7.8024 -2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38406
7.8003 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38407
8.8387 -0.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38408
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38409
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38410
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38411
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38412
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38413
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38414
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38415
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38416
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38417
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38418
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38419
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38420
1 2 1 0
38421
2 3 2 0
38422
2 4 1 0
38423
4 5 1 0
38424
5 6 1 0
38425
6 7 1 0
38426
7 8 1 0
38427
8 9 2 0
38428
9 10 1 0
38429
10 11 2 0
38430
11 12 1 0
38431
11 13 1 0
38432
13 14 2 0
38433
14 8 1 0
38434
14 15 1 0
38435
M END
38436
> <ID> (860)
38437
1087
38438
38439
> <NAME> (860)
38440
2,4-DB
38441
38442
> <SOL> (860)
38443
-3.67
38444
38445
> <SOL_classification> (860)
38446
(A) low
38447
38448
> <smiles> (860)
38449
OC(=O)CCCOc1ccc(Cl)cc1Cl
38450
38451
$$$$
38452
Sulfapyrazine
38453
RDKit 2D
38454
38455
17 18 0 0 0 0 0 0 0 0999 V2000
38456
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38457
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38458
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38459
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38460
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38461
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38462
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38463
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38464
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38465
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38466
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38467
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38468
-2.5968 -6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38469
-2.5937 -7.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38470
-1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38471
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38472
0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38473
1 2 2 0
38474
2 3 1 0
38475
3 4 1 0
38476
3 5 2 0
38477
5 6 1 0
38478
6 7 2 0
38479
7 1 1 0
38480
7 8 1 0
38481
8 9 2 0
38482
8 10 2 0
38483
8 11 1 0
38484
11 12 1 0
38485
12 13 2 0
38486
13 14 1 0
38487
14 15 2 0
38488
15 16 1 0
38489
16 17 2 0
38490
17 12 1 0
38491
M END
38492
> <ID> (861)
38493
1089
38494
38495
> <NAME> (861)
38496
Sulfapyrazine
38497
38498
> <SOL> (861)
38499
-3.7
38500
38501
> <SOL_classification> (861)
38502
(A) low
38503
38504
> <smiles> (861)
38505
c1cc(N)ccc1S(=O)(=O)Nc2cnccn2
38506
38507
$$$$
38508
Meconin
38509
RDKit 2D
38510
38511
14 15 0 0 0 0 0 0 0 0999 V2000
38512
-4.6560 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38513
-3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38514
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38515
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38516
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38517
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38518
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38519
2.5889 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38520
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38521
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38522
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38523
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38524
-0.9971 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38525
-2.0337 3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38526
1 2 1 0
38527
2 3 1 0
38528
3 4 2 0
38529
4 5 1 0
38530
5 6 2 0
38531
6 7 1 0
38532
7 8 1 0
38533
8 9 1 0
38534
9 10 2 0
38535
9 11 1 0
38536
11 6 1 0
38537
11 12 2 0
38538
12 3 1 0
38539
12 13 1 0
38540
13 14 1 0
38541
M END
38542
> <ID> (862)
38543
1090
38544
38545
> <NAME> (862)
38546
Meconin
38547
38548
> <SOL> (862)
38549
-1.89
38550
38551
> <SOL_classification> (862)
38552
(B) medium
38553
38554
> <smiles> (862)
38555
COc1ccc2COC(=O)c2c1OC
38556
38557
$$$$
38558
Opianic_Acid
38559
RDKit 2D
38560
38561
15 15 0 0 0 0 0 0 0 0999 V2000
38562
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38563
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38564
2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38565
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38566
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38567
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38568
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38569
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38570
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38571
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38572
-2.6003 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38573
-3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38574
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38575
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38576
1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38577
1 2 1 0
38578
2 3 2 0
38579
2 4 1 0
38580
4 5 2 0
38581
5 6 1 0
38582
6 7 2 0
38583
5 8 1 0
38584
8 9 2 0
38585
9 10 1 0
38586
10 11 1 0
38587
11 12 1 0
38588
10 13 2 0
38589
13 4 1 0
38590
13 14 1 0
38591
14 15 1 0
38592
M END
38593
> <ID> (863)
38594
1091
38595
38596
> <NAME> (863)
38597
Opianic_Acid
38598
38599
> <SOL> (863)
38600
-1.92
38601
38602
> <SOL_classification> (863)
38603
(B) medium
38604
38605
> <smiles> (863)
38606
OC(=O)c1c(C=O)ccc(OC)c1OC
38607
38608
$$$$
38609
Mecoprop
38610
RDKit 2D
38611
38612
14 14 0 0 0 0 0 0 0 0999 V2000
38613
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38614
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38615
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38616
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38617
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38618
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38619
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38620
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38621
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38622
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38623
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38624
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38625
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38626
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38627
1 2 2 0
38628
2 3 1 0
38629
2 4 1 0
38630
4 5 1 0
38631
5 6 1 0
38632
6 7 2 0
38633
7 8 1 0
38634
8 9 2 0
38635
9 10 1 0
38636
9 11 1 0
38637
7 12 1 0
38638
6 13 1 0
38639
13 10 2 0
38640
4 14 1 0
38641
M END
38642
> <ID> (864)
38643
1092
38644
38645
> <NAME> (864)
38646
Mecoprop
38647
38648
> <SOL> (864)
38649
-2.55
38650
38651
> <SOL_classification> (864)
38652
(B) medium
38653
38654
> <smiles> (864)
38655
O=C(O)C(Oc(c(cc(c1)Cl)C)c1)C
38656
38657
$$$$
38658
Tranid
38659
RDKit 2D
38660
38661
16 17 0 0 0 0 0 0 0 0999 V2000
38662
8.6528 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38663
7.4997 1.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38664
6.4182 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38665
6.7068 -0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38666
4.9760 0.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38667
3.8946 -0.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38668
2.4505 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38669
1.1616 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38670
1.7822 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38671
0.0000 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38672
-1.3478 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38673
-2.4213 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38674
0.0000 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38675
1.1616 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38676
2.4505 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38677
3.6009 2.1076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38678
1 2 1 0
38679
2 3 1 0
38680
3 4 2 0
38681
3 5 1 0
38682
5 6 1 0
38683
6 7 2 3
38684
7 8 1 0
38685
8 9 1 0
38686
8 10 1 0
38687
10 11 1 0
38688
11 12 3 0
38689
10 13 1 0
38690
13 14 1 0
38691
14 9 1 0
38692
14 15 1 0
38693
15 7 1 0
38694
15 16 1 0
38695
M END
38696
> <ID> (865)
38697
1094
38698
38699
> <NAME> (865)
38700
Tranid
38701
38702
> <SOL> (865)
38703
-2.08
38704
38705
> <SOL_classification> (865)
38706
(B) medium
38707
38708
> <smiles> (865)
38709
CNC(=O)ON=C1C(C2)C(C#N)CC2C1Cl
38710
38711
$$$$
38712
Quinethazone
38713
RDKit 2D
38714
38715
18 19 0 0 0 0 0 0 0 0999 V2000
38716
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38717
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38718
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38719
-2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38720
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38721
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38722
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38723
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38724
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38725
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38726
3.6321 1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38727
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38728
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38729
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38730
3.8926 -1.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38731
4.9317 -0.8987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38732
3.8934 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38733
4.9322 -2.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38734
1 2 1 0
38735
2 3 1 0
38736
3 4 1 0
38737
4 5 1 0
38738
5 6 2 0
38739
5 7 1 0
38740
7 8 2 0
38741
8 9 1 0
38742
9 10 2 0
38743
10 11 1 0
38744
10 12 1 0
38745
12 13 2 0
38746
13 7 1 0
38747
13 14 1 0
38748
14 3 1 0
38749
9 15 1 0
38750
15 16 1 0
38751
15 17 2 0
38752
15 18 2 0
38753
M END
38754
> <ID> (866)
38755
1095
38756
38757
> <NAME> (866)
38758
Quinethazone
38759
38760
> <SOL> (866)
38761
-3.29
38762
38763
> <SOL_classification> (866)
38764
(A) low
38765
38766
> <smiles> (866)
38767
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
38768
38769
$$$$
38770
Bentazon
38771
RDKit 2D
38772
38773
16 17 0 0 0 0 0 0 0 0999 V2000
38774
-1.2928 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38775
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38776
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38777
-2.6111 -0.7486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38778
-3.6379 -0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38779
-2.5797 -1.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38780
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38781
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38782
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38783
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38784
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38785
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38786
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38787
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38788
-4.9494 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38789
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38790
1 2 2 0
38791
2 3 1 0
38792
3 4 1 0
38793
4 5 2 0
38794
4 6 2 0
38795
4 7 1 0
38796
7 8 1 0
38797
8 9 1 0
38798
9 10 2 0
38799
10 11 1 0
38800
11 12 2 0
38801
3 13 1 0
38802
13 14 1 0
38803
13 15 1 0
38804
2 16 1 0
38805
16 8 2 0
38806
16 12 1 0
38807
M END
38808
> <ID> (867)
38809
1096
38810
38811
> <NAME> (867)
38812
Bentazon
38813
38814
> <SOL> (867)
38815
-2.68
38816
38817
> <SOL_classification> (867)
38818
(B) medium
38819
38820
> <smiles> (867)
38821
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12
38822
38823
$$$$
38824
Inosine
38825
RDKit 2D
38826
38827
19 21 0 0 0 0 0 0 0 0999 V2000
38828
6.1003 -4.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38829
5.0501 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38830
3.7662 -4.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38831
3.6393 -2.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38832
2.1852 -2.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38833
1.4028 -3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38834
0.2065 -3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38835
2.3840 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38836
2.1111 -6.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38837
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38838
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38839
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38840
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38841
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38842
-0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38843
-2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38844
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38845
-1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38846
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38847
1 2 1 0
38848
2 3 1 0
38849
3 4 1 0
38850
4 5 1 0
38851
5 6 1 0
38852
6 7 1 0
38853
6 8 1 0
38854
8 3 1 0
38855
8 9 1 0
38856
5 10 1 0
38857
10 11 1 0
38858
11 12 2 0
38859
12 13 1 0
38860
13 14 1 0
38861
14 15 2 0
38862
14 16 1 0
38863
16 17 1 0
38864
17 18 2 3
38865
18 19 1 0
38866
19 10 1 0
38867
19 13 2 0
38868
M END
38869
> <ID> (868)
38870
1097
38871
38872
> <NAME> (868)
38873
Inosine
38874
38875
> <SOL> (868)
38876
-1.23
38877
38878
> <SOL_classification> (868)
38879
(B) medium
38880
38881
> <smiles> (868)
38882
OCC1OC(C(O)C1O)n2cnc3C(=O)NC=Nc23
38883
38884
$$$$
38885
Anethole
38886
RDKit 2D
38887
38888
11 11 0 0 0 0 0 0 0 0999 V2000
38889
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38890
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38891
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38892
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38893
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38894
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38895
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38896
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38897
-4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38898
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38899
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38900
1 2 1 0
38901
2 3 2 0
38902
3 4 1 0
38903
4 5 2 0
38904
5 6 1 0
38905
5 7 1 0
38906
7 8 2 3
38907
8 9 1 0
38908
2 10 1 0
38909
10 6 2 0
38910
1 11 1 0
38911
M END
38912
> <ID> (869)
38913
1099
38914
38915
> <NAME> (869)
38916
Anethole
38917
38918
> <SOL> (869)
38919
-3.13
38920
38921
> <SOL_classification> (869)
38922
(A) low
38923
38924
> <smiles> (869)
38925
O(c(ccc(c1)C=CC)c1)C
38926
38927
$$$$
38928
Chlorpropamide
38929
RDKit 2D
38930
38931
17 17 0 0 0 0 0 0 0 0999 V2000
38932
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38933
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38934
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38935
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38936
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38937
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38938
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38939
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38940
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38941
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38942
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38943
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38944
-0.2598 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38945
-2.5985 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38946
-2.5985 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38947
-3.8978 -8.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38948
-3.8978 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38949
1 2 2 0
38950
2 3 1 0
38951
3 4 1 0
38952
3 5 2 0
38953
5 6 1 0
38954
6 7 2 0
38955
7 1 1 0
38956
7 8 1 0
38957
8 9 2 0
38958
8 10 2 0
38959
8 11 1 0
38960
11 12 1 0
38961
12 13 2 0
38962
12 14 1 0
38963
14 15 1 0
38964
15 16 1 0
38965
16 17 1 0
38966
M END
38967
> <ID> (870)
38968
1100
38969
38970
> <NAME> (870)
38971
Chlorpropamide
38972
38973
> <SOL> (870)
38974
-3.03
38975
38976
> <SOL_classification> (870)
38977
(A) low
38978
38979
> <smiles> (870)
38980
c1cc(Cl)ccc1S(=O)(=O)NC(=O)NCCC
38981
38982
$$$$
38983
Triforine
38984
RDKit 2D
38985
38986
22 22 0 0 0 0 0 0 0 0999 V2000
38987
4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38988
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38989
4.9411 -0.1611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38990
3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
38991
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38992
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38993
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38994
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38995
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38996
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38997
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38998
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38999
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39000
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39001
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39002
-3.8990 0.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39003
-5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39004
-6.2387 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39005
-2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39006
-3.6472 3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
39007
-2.6100 4.1985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
39008
-1.5689 3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
39009
1 2 1 0
39010
2 3 1 0
39011
2 4 1 0
39012
2 5 1 0
39013
5 6 1 0
39014
6 7 1 0
39015
7 8 2 0
39016
5 9 1 0
39017
9 10 1 0
39018
10 11 1 0
39019
11 12 1 0
39020
12 13 1 0
39021
13 14 1 0
39022
14 9 1 0
39023
12 15 1 0
39024
15 16 1 0
39025
16 17 1 0
39026
17 18 2 0
39027
15 19 1 0
39028
19 20 1 0
39029
19 21 1 0
39030
19 22 1 0
39031
M END
39032
> <ID> (871)
39033
1101
39034
39035
> <NAME> (871)
39036
Triforine
39037
39038
> <SOL> (871)
39039
-4.19
39040
39041
> <SOL_classification> (871)
39042
(A) low
39043
39044
> <smiles> (871)
39045
ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl
39046
39047
$$$$
39048
Dyphylline
39049
RDKit 2D
39050
39051
18 19 0 0 0 0 0 0 0 0999 V2000
39052
-3.3560 1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39053
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39054
-2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39055
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39056
-0.9991 -2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39057
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39058
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39059
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39060
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39061
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39062
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39063
4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39064
4.1277 -4.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39065
5.3028 -4.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39066
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39067
-3.3560 -1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39068
-1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39069
-0.9991 2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39070
1 2 2 0
39071
2 3 1 0
39072
3 4 1 0
39073
4 5 2 0
39074
4 6 1 0
39075
6 7 1 0
39076
7 8 1 0
39077
8 9 2 3
39078
7 10 1 0
39079
10 11 1 0
39080
11 12 1 0
39081
11 13 1 0
39082
13 14 1 0
39083
6 15 2 3
39084
15 9 1 0
39085
3 16 1 0
39086
2 17 1 0
39087
17 15 1 0
39088
17 18 1 0
39089
M END
39090
> <ID> (872)
39091
1102
39092
39093
> <NAME> (872)
39094
Dyphylline
39095
39096
> <SOL> (872)
39097
-0.17
39098
39099
> <SOL_classification> (872)
39100
(C) high
39101
39102
> <smiles> (872)
39103
O=C(N(C(=O)C(N(C=N1)CC(O)CO)=C12)C)N2C
39104
39105
$$$$
39106
2,6-Diethylaniline
39107
RDKit 2D
39108
39109
11 11 0 0 0 0 0 0 0 0999 V2000
39110
2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39111
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39112
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39113
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39114
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39115
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39116
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39117
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39118
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39119
-0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39120
-1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39121
1 2 1 0
39122
2 3 2 0
39123
3 4 1 0
39124
4 5 2 0
39125
5 6 1 0
39126
3 7 1 0
39127
7 8 1 0
39128
2 9 1 0
39129
9 6 2 0
39130
9 10 1 0
39131
10 11 1 0
39132
M END
39133
> <ID> (873)
39134
1104
39135
39136
> <NAME> (873)
39137
2,6-Diethylaniline
39138
39139
> <SOL> (873)
39140
-2.35
39141
39142
> <SOL_classification> (873)
39143
(B) medium
39144
39145
> <smiles> (873)
39146
Nc(c(ccc1)CC)c1CC
39147
39148
$$$$
39149
N-Phenyldiethanolamine
39150
RDKit 2D
39151
39152
13 13 0 0 0 0 0 0 0 0999 V2000
39153
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39154
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39155
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39156
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39157
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39158
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39159
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39160
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39161
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39162
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39163
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39164
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39165
6.2387 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39166
1 2 1 0
39167
2 3 1 0
39168
3 4 1 0
39169
4 5 1 0
39170
5 6 2 0
39171
6 7 1 0
39172
7 8 2 0
39173
8 9 1 0
39174
5 10 1 0
39175
10 9 2 0
39176
4 11 1 0
39177
11 12 1 0
39178
12 13 1 0
39179
M END
39180
> <ID> (874)
39181
1105
39182
39183
> <NAME> (874)
39184
N-Phenyldiethanolamine
39185
39186
> <SOL> (874)
39187
-0.73
39188
39189
> <SOL_classification> (874)
39190
(C) high
39191
39192
> <smiles> (874)
39193
OCCN(c(cccc1)c1)CCO
39194
39195
$$$$
39196
Camphor
39197
RDKit 2D
39198
39199
11 12 0 0 0 0 0 0 0 0999 V2000
39200
0.5952 1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39201
-0.4408 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39202
-1.8868 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39203
-1.9045 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39204
-1.8868 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39205
-3.3152 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39206
-0.8607 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39207
-3.0160 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39208
-3.3152 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39209
-1.8868 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39210
-0.4408 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39211
1 2 2 0
39212
2 3 1 0
39213
3 4 1 0
39214
4 5 1 0
39215
5 6 1 0
39216
4 7 1 0
39217
4 8 1 0
39218
3 9 1 0
39219
9 6 1 0
39220
3 10 1 0
39221
2 11 1 0
39222
11 5 1 0
39223
M END
39224
> <ID> (875)
39225
1106
39226
39227
> <NAME> (875)
39228
Camphor
39229
39230
> <SOL> (875)
39231
-1.99
39232
39233
> <SOL_classification> (875)
39234
(B) medium
39235
39236
> <smiles> (875)
39237
O=C(C(C(C1C2)(C)C)(C2)C)C1
39238
39239
$$$$
39240
Citral
39241
RDKit 2D
39242
39243
11 10 0 0 0 0 0 0 0 0999 V2000
39244
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39245
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39246
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39247
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39248
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39249
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39250
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39251
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39252
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39253
9.0999 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39254
3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39255
1 2 2 0
39256
2 3 1 0
39257
3 4 2 3
39258
4 5 1 0
39259
5 6 1 0
39260
6 7 1 0
39261
7 8 2 3
39262
8 9 1 0
39263
8 10 1 0
39264
4 11 1 0
39265
M END
39266
> <ID> (876)
39267
1107
39268
39269
> <NAME> (876)
39270
Citral
39271
39272
> <SOL> (876)
39273
-2.06
39274
39275
> <SOL_classification> (876)
39276
(B) medium
39277
39278
> <smiles> (876)
39279
O=CC=C(CCC=C(C)C)C
39280
39281
$$$$
39282
l-Dihydrocarvone
39283
RDKit 2D
39284
39285
11 11 0 0 0 0 0 0 0 0999 V2000
39286
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39287
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39288
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39289
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39290
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39291
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39292
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39293
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39294
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39295
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39296
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39297
1 2 2 0
39298
2 3 1 0
39299
3 4 1 0
39300
3 5 1 0
39301
5 6 1 0
39302
6 7 1 0
39303
7 8 1 0
39304
8 9 1 0
39305
8 10 2 0
39306
7 11 1 0
39307
11 2 1 0
39308
M END
39309
> <ID> (877)
39310
1109
39311
39312
> <NAME> (877)
39313
l-Dihydrocarvone
39314
39315
> <SOL> (877)
39316
-2.18
39317
39318
> <SOL_classification> (877)
39319
(B) medium
39320
39321
> <smiles> (877)
39322
O=C1C(C)CCC(C(C)=C)C1
39323
39324
$$$$
39325
d-Camphoric_Acid
39326
RDKit 2D
39327
39328
14 14 0 0 0 0 0 0 0 0999 V2000
39329
-1.0701 -2.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39330
0.1233 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39331
0.8288 -3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39332
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39333
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39334
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39335
-0.0031 2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39336
-1.0432 3.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39337
1.0350 3.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39338
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39339
2.0932 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39340
1.4456 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39341
-0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39342
1.9413 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39343
1 2 2 0
39344
2 3 1 0
39345
2 4 1 0
39346
4 5 1 0
39347
5 6 1 0
39348
6 7 1 0
39349
7 8 2 0
39350
7 9 1 0
39351
6 10 1 0
39352
5 11 1 0
39353
5 12 1 0
39354
4 13 1 0
39355
13 10 1 0
39356
4 14 1 0
39357
M END
39358
> <ID> (878)
39359
1110
39360
39361
> <NAME> (878)
39362
d-Camphoric_Acid
39363
39364
> <SOL> (878)
39365
-1.42
39366
39367
> <SOL_classification> (878)
39368
(B) medium
39369
39370
> <smiles> (878)
39371
O=C(O)C(C(C(C(=O)O)C1)(C)C)(C1)C
39372
39373
$$$$
39374
Borneol
39375
RDKit 2D
39376
39377
11 12 0 0 0 0 0 0 0 0999 V2000
39378
0.5952 1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39379
-0.4408 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39380
-1.8868 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39381
-1.9045 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39382
-1.8868 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39383
-3.3152 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39384
-0.8607 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39385
-3.0160 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39386
-3.3152 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39387
-1.8868 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39388
-0.4408 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39389
1 2 1 0
39390
2 3 1 0
39391
3 4 1 0
39392
4 5 1 0
39393
5 6 1 0
39394
4 7 1 0
39395
4 8 1 0
39396
3 9 1 0
39397
9 6 1 0
39398
3 10 1 0
39399
2 11 1 0
39400
11 5 1 0
39401
M END
39402
> <ID> (879)
39403
1111
39404
39405
> <NAME> (879)
39406
Borneol
39407
39408
> <SOL> (879)
39409
-2.32
39410
39411
> <SOL_classification> (879)
39412
(B) medium
39413
39414
> <smiles> (879)
39415
OC(C(C(C1C2)(C)C)(C2)C)C1
39416
39417
$$$$
39418
Eucalyptol
39419
RDKit 2D
39420
39421
11 12 0 0 0 0 0 0 0 0999 V2000
39422
0.7200 -0.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39423
-0.7400 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39424
-1.0900 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39425
-1.0900 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39426
-0.7400 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39427
-2.2200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39428
-2.2200 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39429
-0.7400 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39430
0.7200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39431
1.9173 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39432
0.1912 1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39433
1 2 1 0
39434
2 3 1 0
39435
3 4 1 0
39436
4 5 1 0
39437
5 6 1 0
39438
2 7 1 0
39439
7 6 1 0
39440
2 8 1 0
39441
1 9 1 0
39442
9 5 1 0
39443
9 10 1 0
39444
9 11 1 0
39445
M END
39446
> <ID> (880)
39447
1112
39448
39449
> <NAME> (880)
39450
Eucalyptol
39451
39452
> <SOL> (880)
39453
-1.64
39454
39455
> <SOL_classification> (880)
39456
(B) medium
39457
39458
> <smiles> (880)
39459
O(C(CCC1C2)(C2)C)C1(C)C
39460
39461
$$$$
39462
Linalool
39463
RDKit 2D
39464
39465
11 10 0 0 0 0 0 0 0 0999 V2000
39466
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39467
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39468
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39469
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39470
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39471
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39472
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39473
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39474
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39475
7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39476
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39477
1 2 1 0
39478
2 3 1 0
39479
3 4 2 0
39480
2 5 1 0
39481
5 6 1 0
39482
6 7 1 0
39483
7 8 2 3
39484
8 9 1 0
39485
8 10 1 0
39486
2 11 1 0
39487
M END
39488
> <ID> (881)
39489
1114
39490
39491
> <NAME> (881)
39492
Linalool
39493
39494
> <SOL> (881)
39495
-1.99
39496
39497
> <SOL_classification> (881)
39498
(B) medium
39499
39500
> <smiles> (881)
39501
OC(C=C)(CCC=C(C)C)C
39502
39503
$$$$
39504
Menthol
39505
RDKit 2D
39506
39507
11 11 0 0 0 0 0 0 0 0999 V2000
39508
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39509
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39510
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39511
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39512
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39513
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39514
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39515
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39516
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39517
3.6375 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39518
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39519
1 2 1 0
39520
2 3 1 0
39521
3 4 1 0
39522
4 5 1 0
39523
5 6 1 0
39524
6 7 1 0
39525
3 8 1 0
39526
8 9 1 0
39527
8 10 1 0
39528
2 11 1 0
39529
11 6 1 0
39530
M END
39531
> <ID> (882)
39532
1115
39533
39534
> <NAME> (882)
39535
Menthol
39536
39537
> <SOL> (882)
39538
-2.53
39539
39540
> <SOL_classification> (882)
39541
(B) medium
39542
39543
> <smiles> (882)
39544
OC(C(CCC1C)C(C)C)C1
39545
39546
$$$$
39547
Menadione
39548
RDKit 2D
39549
39550
13 14 0 0 0 0 0 0 0 0999 V2000
39551
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39552
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39553
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39554
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39555
1.2964 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39556
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39557
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39558
3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39559
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39560
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39561
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39562
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39563
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39564
1 2 2 0
39565
2 3 1 0
39566
3 4 1 0
39567
4 5 2 0
39568
4 6 1 0
39569
6 7 2 3
39570
7 8 1 0
39571
7 9 1 0
39572
9 10 2 0
39573
9 11 1 0
39574
11 3 2 0
39575
11 12 1 0
39576
12 13 2 0
39577
13 1 1 0
39578
M END
39579
> <ID> (883)
39580
1116
39581
39582
> <NAME> (883)
39583
Menadione
39584
39585
> <SOL> (883)
39586
-3.03
39587
39588
> <SOL_classification> (883)
39589
(A) low
39590
39591
> <smiles> (883)
39592
c1cc2C(=O)C=C(C)C(=O)c2cc1
39593
39594
$$$$
39595
Vasicinone
39596
RDKit 2D
39597
39598
15 17 0 0 0 0 0 0 0 0999 V2000
39599
4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39600
4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39601
3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39602
1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39603
0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39604
0.7217 2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39605
-0.5831 0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39606
-2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39607
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39608
-2.0045 -1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39609
-2.3778 -2.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39610
-0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39611
0.7168 -1.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39612
1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39613
3.3044 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39614
1 2 2 0
39615
2 3 1 0
39616
3 4 2 0
39617
4 5 1 0
39618
5 6 1 0
39619
5 7 1 0
39620
7 8 1 0
39621
8 9 1 0
39622
9 10 1 0
39623
10 11 1 0
39624
10 12 1 0
39625
12 7 1 0
39626
12 13 2 3
39627
13 14 1 0
39628
14 4 1 0
39629
14 15 2 0
39630
15 1 1 0
39631
M END
39632
> <ID> (884)
39633
1117
39634
39635
> <NAME> (884)
39636
Vasicinone
39637
39638
> <SOL> (884)
39639
-2.07
39640
39641
> <SOL_classification> (884)
39642
(B) medium
39643
39644
> <smiles> (884)
39645
c1ccc2C(O)N3CCC(O)C3=Nc2c1
39646
39647
$$$$
39648
2,7-Dimethylquinoline
39649
RDKit 2D
39650
39651
12 13 0 0 0 0 0 0 0 0999 V2000
39652
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39653
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39654
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39655
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39656
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39657
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39658
-3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39659
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39660
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39661
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39662
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39663
3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39664
1 2 2 0
39665
2 3 1 0
39666
3 4 1 0
39667
4 5 2 0
39668
5 6 1 0
39669
6 7 1 0
39670
3 8 2 0
39671
8 9 1 0
39672
2 10 1 0
39673
10 6 2 0
39674
1 11 1 0
39675
11 9 2 0
39676
11 12 1 0
39677
M END
39678
> <ID> (885)
39679
1119
39680
39681
> <NAME> (885)
39682
2,7-Dimethylquinoline
39683
39684
> <SOL> (885)
39685
-1.94
39686
39687
> <SOL_classification> (885)
39688
(B) medium
39689
39690
> <smiles> (885)
39691
n(c(c(ccc1C)cc2)c1)c2C
39692
39693
$$$$
39694
Sulfapyridine
39695
RDKit 2D
39696
39697
17 18 0 0 0 0 0 0 0 0999 V2000
39698
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39699
2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39700
1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39701
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39702
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39703
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39704
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39705
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39706
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39707
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39708
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39709
3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39710
5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39711
6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39712
7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39713
6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39714
5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39715
1 2 2 0
39716
2 3 2 0
39717
2 4 1 0
39718
4 5 1 0
39719
5 6 2 0
39720
6 7 1 0
39721
7 8 2 0
39722
8 9 1 0
39723
5 10 1 0
39724
10 9 2 0
39725
2 11 1 0
39726
11 12 2 0
39727
12 13 1 0
39728
13 14 2 0
39729
14 15 1 0
39730
14 16 1 0
39731
11 17 1 0
39732
17 16 2 0
39733
M END
39734
> <ID> (886)
39735
1120
39736
39737
> <NAME> (886)
39738
Sulfapyridine
39739
39740
> <SOL> (886)
39741
-2.7
39742
39743
> <SOL_classification> (886)
39744
(B) medium
39745
39746
> <smiles> (886)
39747
O=S(=O)(Nc(nccc1)c1)c(ccc(N)c2)c2
39748
39749
$$$$
39750
Sulfamerazine
39751
RDKit 2D
39752
39753
18 19 0 0 0 0 0 0 0 0999 V2000
39754
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39755
2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39756
1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39757
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39758
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39759
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39760
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39761
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39762
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39763
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39764
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39765
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39766
3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39767
5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39768
6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39769
7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39770
6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39771
5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39772
1 2 2 0
39773
2 3 2 0
39774
2 4 1 0
39775
4 5 1 0
39776
5 6 2 0
39777
6 7 1 0
39778
7 8 2 0
39779
8 9 1 0
39780
9 10 1 0
39781
5 11 1 0
39782
11 9 2 0
39783
2 12 1 0
39784
12 13 2 0
39785
13 14 1 0
39786
14 15 2 0
39787
15 16 1 0
39788
15 17 1 0
39789
12 18 1 0
39790
18 17 2 0
39791
M END
39792
> <ID> (887)
39793
1121
39794
39795
> <NAME> (887)
39796
Sulfamerazine
39797
39798
> <SOL> (887)
39799
-2.85
39800
39801
> <SOL_classification> (887)
39802
(B) medium
39803
39804
> <smiles> (887)
39805
O=S(=O)(Nc(nccc1C)n1)c(ccc(N)c2)c2
39806
39807
$$$$
39808
Mefluidide
39809
RDKit 2D
39810
39811
20 20 0 0 0 0 0 0 0 0999 V2000
39812
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39813
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39814
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39815
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39816
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39817
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39818
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39819
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39820
-4.9395 1.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39821
-3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39822
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39823
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39824
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39825
-1.3039 -3.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39826
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39827
-1.3020 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39828
-1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39829
-2.3471 -5.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
39830
-0.2688 -5.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
39831
-1.3089 -6.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
39832
1 2 1 0
39833
2 3 2 0
39834
3 4 1 0
39835
4 5 1 0
39836
4 6 2 0
39837
6 7 1 0
39838
7 8 1 0
39839
8 9 2 0
39840
8 10 1 0
39841
6 11 1 0
39842
11 12 2 0
39843
12 2 1 0
39844
12 13 1 0
39845
13 14 1 0
39846
14 15 2 0
39847
14 16 2 0
39848
14 17 1 0
39849
17 18 1 0
39850
17 19 1 0
39851
17 20 1 0
39852
M END
39853
> <ID> (888)
39854
1122
39855
39856
> <NAME> (888)
39857
Mefluidide
39858
39859
> <SOL> (888)
39860
-3.24
39861
39862
> <SOL_classification> (888)
39863
(A) low
39864
39865
> <smiles> (888)
39866
Cc1cc(C)c(NC(=O)C)cc1NS(=O)(=O)C(F)(F)F
39867
39868
$$$$
39869
Aminophenazone
39870
RDKit 2D
39871
39872
15 16 0 0 0 0 0 0 0 0999 V2000
39873
4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39874
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39875
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39876
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39877
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39878
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39879
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39880
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39881
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39882
2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39883
1.8365 -3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39884
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39885
4.6873 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39886
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39887
6.1467 -1.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39888
1 2 2 0
39889
2 3 1 0
39890
3 4 1 0
39891
4 5 2 0
39892
5 6 1 0
39893
6 7 2 0
39894
7 8 1 0
39895
8 9 2 0
39896
9 4 1 0
39897
3 10 1 0
39898
10 11 1 0
39899
10 12 1 0
39900
12 13 1 0
39901
12 14 2 3
39902
14 2 1 0
39903
14 15 1 0
39904
M END
39905
> <ID> (889)
39906
1124
39907
39908
> <NAME> (889)
39909
Aminophenazone
39910
39911
> <SOL> (889)
39912
-0.62
39913
39914
> <SOL_classification> (889)
39915
(C) high
39916
39917
> <smiles> (889)
39918
O=C1N(c2ccccc2)N(C)C(C)=C1N
39919
39920
$$$$
39921
Sulfamoxole
39922
RDKit 2D
39923
39924
18 19 0 0 0 0 0 0 0 0999 V2000
39925
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39926
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39927
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39928
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39929
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39930
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39931
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39932
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39933
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39934
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39935
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39936
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39937
-2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39938
-2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39939
-2.7479 -8.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39940
-0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39941
0.1628 -8.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39942
-0.0840 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39943
1 2 2 0
39944
2 3 1 0
39945
3 4 1 0
39946
3 5 2 0
39947
5 6 1 0
39948
6 7 2 0
39949
7 1 1 0
39950
7 8 1 0
39951
8 9 2 0
39952
8 10 2 0
39953
8 11 1 0
39954
11 12 1 0
39955
12 13 2 0
39956
13 14 1 0
39957
14 15 1 0
39958
14 16 2 0
39959
16 17 1 0
39960
16 18 1 0
39961
18 12 1 0
39962
M END
39963
> <ID> (890)
39964
1125
39965
39966
> <NAME> (890)
39967
Sulfamoxole
39968
39969
> <SOL> (890)
39970
-2.44
39971
39972
> <SOL_classification> (890)
39973
(B) medium
39974
39975
> <smiles> (890)
39976
c1cc(N)ccc1S(=O)(=O)Nc2nc(C)c(C)o2
39977
39978
$$$$
39979
Sulfisoxazole
39980
RDKit 2D
39981
39982
18 19 0 0 0 0 0 0 0 0999 V2000
39983
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39984
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39985
3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39986
2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39987
3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39988
5.2496 -3.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39989
6.2556 -4.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39990
5.5083 -5.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39991
5.9986 -6.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39992
4.0404 -5.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39993
3.1455 -6.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39994
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39995
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39996
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39997
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39998
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39999
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40000
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40001
1 2 2 0
40002
2 3 2 0
40003
2 4 1 0
40004
4 5 1 0
40005
5 6 1 0
40006
6 7 1 0
40007
7 8 2 0
40008
8 9 1 0
40009
5 10 2 0
40010
10 8 1 0
40011
10 11 1 0
40012
2 12 1 0
40013
12 13 2 0
40014
13 14 1 0
40015
14 15 2 0
40016
15 16 1 0
40017
15 17 1 0
40018
12 18 1 0
40019
18 17 2 0
40020
M END
40021
> <ID> (891)
40022
1126
40023
40024
> <NAME> (891)
40025
Sulfisoxazole
40026
40027
> <SOL> (891)
40028
-2.91
40029
40030
> <SOL_classification> (891)
40031
(B) medium
40032
40033
> <smiles> (891)
40034
O=S(=O)(Nc(onc1C)c1C)c(ccc(N)c2)c2
40035
40036
$$$$
40037
Cytisine
40038
RDKit 2D
40039
40040
14 16 0 0 0 0 0 0 0 0999 V2000
40041
-3.2665 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40042
-3.2665 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40043
-1.9125 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40044
-1.9125 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40045
-0.6431 -0.8124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40046
0.6431 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40047
1.8956 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40048
1.8956 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40049
3.2665 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40050
3.2665 1.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40051
1.9802 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40052
0.6601 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40053
-0.6431 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40054
-1.9125 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40055
1 2 2 3
40056
2 3 1 0
40057
3 4 2 0
40058
3 5 1 0
40059
5 6 1 0
40060
6 7 1 0
40061
7 8 1 0
40062
7 9 1 0
40063
9 10 1 0
40064
10 11 1 0
40065
11 12 1 0
40066
12 8 1 0
40067
12 13 1 0
40068
13 5 1 0
40069
13 14 2 3
40070
14 1 1 0
40071
M END
40072
> <ID> (892)
40073
1127
40074
40075
> <NAME> (892)
40076
Cytisine
40077
40078
> <SOL> (892)
40079
0.36
40080
40081
> <SOL_classification> (892)
40082
(C) high
40083
40084
> <smiles> (892)
40085
C1=CC(=O)N2CC(C3)CNCC3C2=C1
40086
40087
$$$$
40088
Ethiofencarb
40089
RDKit 2D
40090
40091
15 15 0 0 0 0 0 0 0 0999 V2000
40092
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40093
5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40094
3.8990 -0.7455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40095
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40096
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40097
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40098
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40099
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40100
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40101
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40102
-0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40103
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40104
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40105
-1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40106
-2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40107
1 2 1 0
40108
2 3 1 0
40109
3 4 1 0
40110
4 5 1 0
40111
5 6 2 0
40112
6 7 1 0
40113
7 8 2 0
40114
8 9 1 0
40115
9 10 2 0
40116
10 5 1 0
40117
10 11 1 0
40118
11 12 1 0
40119
12 13 2 0
40120
12 14 1 0
40121
14 15 1 0
40122
M END
40123
> <ID> (893)
40124
1129
40125
40126
> <NAME> (893)
40127
Ethiofencarb
40128
40129
> <SOL> (893)
40130
-2.09
40131
40132
> <SOL_classification> (893)
40133
(B) medium
40134
40135
> <smiles> (893)
40136
CCSCc1ccccc1OC(=O)NC
40137
40138
$$$$
40139
Formetanate
40140
RDKit 2D
40141
40142
16 16 0 0 0 0 0 0 0 0999 V2000
40143
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40144
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40145
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40146
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40147
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40148
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40149
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40150
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40151
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40152
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40153
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40154
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40155
-3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40156
-3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40157
-4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40158
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40159
1 2 1 0
40160
2 3 1 0
40161
3 4 2 0
40162
3 5 1 0
40163
5 6 1 0
40164
6 7 2 0
40165
7 8 1 0
40166
8 9 2 0
40167
9 10 1 0
40168
10 11 1 0
40169
11 12 2 3
40170
12 13 1 0
40171
13 14 1 0
40172
13 15 1 0
40173
10 16 2 0
40174
16 6 1 0
40175
M END
40176
> <ID> (894)
40177
1130
40178
40179
> <NAME> (894)
40180
Formetanate
40181
40182
> <SOL> (894)
40183
-2.34
40184
40185
> <SOL_classification> (894)
40186
(B) medium
40187
40188
> <smiles> (894)
40189
CNC(=O)Oc1cccc(N=CN(C)C)c1
40190
40191
$$$$
40192
Carbophenothion
40193
RDKit 2D
40194
40195
18 18 0 0 0 0 0 0 0 0999 V2000
40196
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40197
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40198
5.1894 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40199
3.8912 -5.2578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
40200
2.8509 -5.8560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40201
3.8864 -6.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40202
2.5847 -7.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40203
2.5809 -8.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40204
3.8933 -3.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40205
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40206
2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40207
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40208
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40209
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40210
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40211
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
40212
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40213
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40214
1 2 1 0
40215
2 3 1 0
40216
3 4 1 0
40217
4 5 2 0
40218
4 6 1 0
40219
6 7 1 0
40220
7 8 1 0
40221
4 9 1 0
40222
9 10 1 0
40223
10 11 1 0
40224
11 12 1 0
40225
12 13 2 0
40226
13 14 1 0
40227
14 15 2 0
40228
15 16 1 0
40229
15 17 1 0
40230
17 18 2 0
40231
18 12 1 0
40232
M END
40233
> <ID> (895)
40234
1131
40235
40236
> <NAME> (895)
40237
Carbophenothion
40238
40239
> <SOL> (895)
40240
-5.74
40241
40242
> <SOL_classification> (895)
40243
(A) low
40244
40245
> <smiles> (895)
40246
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
40247
40248
$$$$
40249
Aminocarb
40250
RDKit 2D
40251
40252
15 15 0 0 0 0 0 0 0 0999 V2000
40253
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40254
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40255
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40256
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40257
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40258
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40259
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40260
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40261
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40262
-2.5973 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40263
-2.5956 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40264
-3.6375 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40265
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40266
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40267
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40268
1 2 1 0
40269
2 3 1 0
40270
3 4 2 0
40271
3 5 1 0
40272
5 6 1 0
40273
6 7 2 0
40274
7 8 1 0
40275
8 9 2 0
40276
9 10 1 0
40277
10 11 1 0
40278
10 12 1 0
40279
9 13 1 0
40280
13 14 1 0
40281
13 15 2 0
40282
15 6 1 0
40283
M END
40284
> <ID> (896)
40285
1132
40286
40287
> <NAME> (896)
40288
Aminocarb
40289
40290
> <SOL> (896)
40291
-2.36
40292
40293
> <SOL_classification> (896)
40294
(B) medium
40295
40296
> <smiles> (896)
40297
CNC(=O)Oc1ccc(N(C)C)c(C)c1
40298
40299
$$$$
40300
Dimetan
40301
RDKit 2D
40302
40303
15 15 0 0 0 0 0 0 0 0999 V2000
40304
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40305
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40306
2.3238 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40307
1.2708 1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40308
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40309
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40310
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40311
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40312
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40313
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40314
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40315
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40316
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40317
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40318
0.2688 -5.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40319
1 2 1 0
40320
2 3 1 0
40321
2 4 1 0
40322
2 5 1 0
40323
5 6 1 0
40324
6 7 2 0
40325
6 8 1 0
40326
8 9 2 3
40327
9 1 1 0
40328
9 10 1 0
40329
10 11 1 0
40330
11 12 2 0
40331
11 13 1 0
40332
13 14 1 0
40333
13 15 1 0
40334
M END
40335
> <ID> (897)
40336
1134
40337
40338
> <NAME> (897)
40339
Dimetan
40340
40341
> <SOL> (897)
40342
-0.85
40343
40344
> <SOL_classification> (897)
40345
(C) high
40346
40347
> <smiles> (897)
40348
C1C(C)(C)CC(=O)C=C1OC(=O)N(C)C
40349
40350
$$$$
40351
Fensulfothion
40352
RDKit 2D
40353
40354
18 18 0 0 0 0 0 0 0 0999 V2000
40355
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40356
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40357
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40358
2.5951 -3.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
40359
1.5548 -3.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40360
2.5903 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40361
1.2886 -5.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40362
1.2848 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40363
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40364
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40365
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40366
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40367
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40368
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40369
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40370
-2.6003 1.4977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40371
-2.6024 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40372
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40373
1 2 1 0
40374
2 3 1 0
40375
3 4 1 0
40376
4 5 2 0
40377
4 6 1 0
40378
6 7 1 0
40379
7 8 1 0
40380
4 9 1 0
40381
9 10 1 0
40382
10 11 2 0
40383
11 12 1 0
40384
12 13 2 0
40385
13 14 1 0
40386
14 15 2 0
40387
15 10 1 0
40388
13 16 1 0
40389
16 17 1 0
40390
16 18 2 0
40391
M END
40392
> <ID> (898)
40393
1135
40394
40395
> <NAME> (898)
40396
Fensulfothion
40397
40398
> <SOL> (898)
40399
-2.3
40400
40401
> <SOL_classification> (898)
40402
(B) medium
40403
40404
> <smiles> (898)
40405
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O
40406
40407
$$$$
40408
Pirimicarb
40409
RDKit 2D
40410
40411
17 17 0 0 0 0 0 0 0 0999 V2000
40412
6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40413
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40414
5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40415
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40416
3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40417
2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40418
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40419
1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40420
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40421
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40422
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40423
-2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40424
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40425
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40426
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40427
-1.0432 3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40428
1.0351 3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40429
1 2 1 0
40430
2 3 1 0
40431
2 4 1 0
40432
4 5 2 0
40433
4 6 1 0
40434
6 7 1 0
40435
7 8 2 0
40436
8 9 1 0
40437
9 10 2 0
40438
10 11 1 0
40439
11 12 1 0
40440
11 13 2 0
40441
13 7 1 0
40442
13 14 1 0
40443
9 15 1 0
40444
15 16 1 0
40445
15 17 1 0
40446
M END
40447
> <ID> (899)
40448
1136
40449
40450
> <NAME> (899)
40451
Pirimicarb
40452
40453
> <SOL> (899)
40454
-1.95
40455
40456
> <SOL_classification> (899)
40457
(B) medium
40458
40459
> <smiles> (899)
40460
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
40461
40462
$$$$
40463
Dimethirimol
40464
RDKit 2D
40465
40466
15 15 0 0 0 0 0 0 0 0999 V2000
40467
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40468
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40469
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40470
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40471
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40472
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40473
3.8916 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40474
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40475
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40476
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40477
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40478
-2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40479
-2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40480
-3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40481
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40482
1 2 1 0
40483
2 3 2 0
40484
3 4 1 0
40485
4 5 1 0
40486
5 6 1 0
40487
6 7 1 0
40488
3 8 1 0
40489
8 9 1 0
40490
8 10 2 0
40491
10 11 1 0
40492
11 12 1 0
40493
12 13 1 0
40494
12 14 1 0
40495
11 15 2 0
40496
15 2 1 0
40497
M END
40498
> <ID> (900)
40499
1137
40500
40501
> <NAME> (900)
40502
Dimethirimol
40503
40504
> <SOL> (900)
40505
-2.24
40506
40507
> <SOL_classification> (900)
40508
(B) medium
40509
40510
> <smiles> (900)
40511
Cc1c(CCCC)c(O)nc(N(C)C)n1
40512
40513
$$$$
40514
Cycloate
40515
RDKit 2D
40516
40517
14 14 0 0 0 0 0 0 0 0999 V2000
40518
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40519
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40520
3.8933 -3.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40521
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40522
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40523
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40524
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40525
4.9372 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40526
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40527
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40528
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40529
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40530
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40531
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40532
1 2 1 0
40533
2 3 1 0
40534
3 4 1 0
40535
4 5 2 0
40536
4 6 1 0
40537
6 7 1 0
40538
7 8 1 0
40539
6 9 1 0
40540
9 10 1 0
40541
10 11 1 0
40542
11 12 1 0
40543
12 13 1 0
40544
13 14 1 0
40545
14 9 1 0
40546
M END
40547
> <ID> (901)
40548
1139
40549
40550
> <NAME> (901)
40551
Cycloate
40552
40553
> <SOL> (901)
40554
-3.4
40555
40556
> <SOL_classification> (901)
40557
(A) low
40558
40559
> <smiles> (901)
40560
CCSC(=O)N(CC)C1CCCCC1
40561
40562
$$$$
40563
Methyl_Caprate
40564
RDKit 2D
40565
40566
13 12 0 0 0 0 0 0 0 0999 V2000
40567
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40568
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40569
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40570
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40571
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40572
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40573
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40574
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40575
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40576
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40577
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40578
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40579
14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40580
1 2 2 0
40581
2 3 1 0
40582
3 4 1 0
40583
2 5 1 0
40584
5 6 1 0
40585
6 7 1 0
40586
7 8 1 0
40587
8 9 1 0
40588
9 10 1 0
40589
10 11 1 0
40590
11 12 1 0
40591
12 13 1 0
40592
M END
40593
> <ID> (902)
40594
1140
40595
40596
> <NAME> (902)
40597
Methyl_Caprate
40598
40599
> <SOL> (902)
40600
-4.63
40601
40602
> <SOL_classification> (902)
40603
(A) low
40604
40605
> <smiles> (902)
40606
O=C(OC)CCCCCCCCC
40607
40608
$$$$
40609
Butylate
40610
RDKit 2D
40611
40612
14 13 0 0 0 0 0 0 0 0999 V2000
40613
5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40614
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40615
3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40616
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40617
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40618
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40619
1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40620
3.8969 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40621
2.5961 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40622
2.5936 4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40623
1.5579 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40624
6.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40625
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40626
8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40627
1 2 2 0
40628
2 3 1 0
40629
3 4 1 0
40630
4 5 1 0
40631
5 6 1 0
40632
5 7 1 0
40633
3 8 1 0
40634
8 9 1 0
40635
9 10 1 0
40636
9 11 1 0
40637
2 12 1 0
40638
12 13 1 0
40639
13 14 1 0
40640
M END
40641
> <ID> (903)
40642
1141
40643
40644
> <NAME> (903)
40645
Butylate
40646
40647
> <SOL> (903)
40648
-3.68
40649
40650
> <SOL_classification> (903)
40651
(A) low
40652
40653
> <smiles> (903)
40654
O=C(N(CC(C)C)CC(C)C)SCC
40655
40656
$$$$
40657
11-Aminoundecanoic_Acid
40658
RDKit 2D
40659
40660
14 13 0 0 0 0 0 0 0 0999 V2000
40661
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40662
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40663
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40664
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40665
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40666
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40667
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40668
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40669
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40670
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40671
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40672
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40673
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40674
15.3393 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40675
1 2 2 0
40676
2 3 1 0
40677
2 4 1 0
40678
4 5 1 0
40679
5 6 1 0
40680
6 7 1 0
40681
7 8 1 0
40682
8 9 1 0
40683
9 10 1 0
40684
10 11 1 0
40685
11 12 1 0
40686
12 13 1 0
40687
13 14 1 0
40688
M END
40689
> <ID> (904)
40690
1142
40691
40692
> <NAME> (904)
40693
11-Aminoundecanoic_Acid
40694
40695
> <SOL> (904)
40696
-2.7
40697
40698
> <SOL_classification> (904)
40699
(B) medium
40700
40701
> <smiles> (904)
40702
O=C(O)CCCCCCCCCCN
40703
40704
$$$$
40705
Triclosan
40706
RDKit 2D
40707
40708
17 18 0 0 0 0 0 0 0 0999 V2000
40709
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40710
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40711
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40712
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40713
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40714
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40715
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40716
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
40717
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40718
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40719
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40720
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40721
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40722
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40723
2.5806 -7.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
40724
4.9329 -3.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
40725
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40726
1 2 1 0
40727
2 3 2 0
40728
3 4 1 0
40729
3 5 1 0
40730
5 6 2 0
40731
6 7 1 0
40732
6 8 1 0
40733
2 9 1 0
40734
9 7 2 0
40735
1 10 1 0
40736
10 11 2 0
40737
11 12 1 0
40738
12 13 2 0
40739
13 14 1 0
40740
13 15 1 0
40741
11 16 1 0
40742
10 17 1 0
40743
17 14 2 0
40744
M END
40745
> <ID> (905)
40746
1144
40747
40748
> <NAME> (905)
40749
Triclosan
40750
40751
> <SOL> (905)
40752
-4.46
40753
40754
> <SOL_classification> (905)
40755
(A) low
40756
40757
> <smiles> (905)
40758
O(c(c(O)cc(c1)Cl)c1)c(c(cc(c2)Cl)Cl)c2
40759
40760
$$$$
40761
Methoxsalen
40762
RDKit 2D
40763
40764
16 18 0 0 0 0 0 0 0 0999 V2000
40765
5.6440 -1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40766
4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40767
4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40768
3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40769
1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40770
0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40771
-0.5831 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40772
-2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40773
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40774
-2.0045 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40775
-0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40776
0.7168 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40777
0.7316 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40778
1.7765 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40779
1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40780
3.3044 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40781
1 2 2 0
40782
2 3 1 0
40783
3 4 2 3
40784
4 5 1 0
40785
5 6 2 0
40786
6 7 1 0
40787
7 8 1 0
40788
8 9 2 0
40789
9 10 1 0
40790
10 11 1 0
40791
11 7 2 0
40792
11 12 1 0
40793
12 13 1 0
40794
13 14 1 0
40795
12 15 2 0
40796
15 5 1 0
40797
15 16 1 0
40798
16 2 1 0
40799
M END
40800
> <ID> (906)
40801
1145
40802
40803
> <NAME> (906)
40804
Methoxsalen
40805
40806
> <SOL> (906)
40807
-3.66
40808
40809
> <SOL_classification> (906)
40810
(A) low
40811
40812
> <smiles> (906)
40813
O=C1C=Cc2cc3ccoc3c(OC)c2O1
40814
40815
$$$$
40816
Norflurazon
40817
RDKit 2D
40818
40819
20 21 0 0 0 0 0 0 0 0999 V2000
40820
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40821
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40822
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40823
3.6384 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
40824
2.5984 2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
40825
3.6377 2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
40826
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40827
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40828
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40829
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40830
0.0000 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40831
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40832
-2.3380 -3.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40833
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40834
-2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
40835
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40836
0.0102 -7.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40837
1.0513 -8.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40838
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40839
1.3002 -3.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40840
1 2 2 0
40841
2 3 1 0
40842
3 4 1 0
40843
3 5 1 0
40844
3 6 1 0
40845
2 7 1 0
40846
7 8 2 0
40847
8 9 1 0
40848
9 10 2 0
40849
10 1 1 0
40850
10 11 1 0
40851
11 12 1 0
40852
12 13 2 0
40853
12 14 1 0
40854
14 15 1 0
40855
14 16 2 3
40856
16 17 1 0
40857
17 18 1 0
40858
16 19 1 0
40859
19 20 2 3
40860
20 11 1 0
40861
M END
40862
> <ID> (907)
40863
1146
40864
40865
> <NAME> (907)
40866
Norflurazon
40867
40868
> <SOL> (907)
40869
-4.04
40870
40871
> <SOL_classification> (907)
40872
(A) low
40873
40874
> <smiles> (907)
40875
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2
40876
40877
$$$$
40878
Diphenylnitrosamine
40879
RDKit 2D
40880
40881
15 16 0 0 0 0 0 0 0 0999 V2000
40882
4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40883
3.8999 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40884
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40885
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40886
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40887
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40888
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40889
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40890
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40891
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40892
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40893
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40894
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40895
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40896
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40897
1 2 2 0
40898
2 3 1 0
40899
3 4 1 0
40900
4 5 2 0
40901
5 6 1 0
40902
6 7 2 0
40903
7 8 1 0
40904
4 9 1 0
40905
9 8 2 0
40906
3 10 1 0
40907
10 11 2 0
40908
11 12 1 0
40909
12 13 2 0
40910
13 14 1 0
40911
10 15 1 0
40912
15 14 2 0
40913
M END
40914
> <ID> (908)
40915
1147
40916
40917
> <NAME> (908)
40918
Diphenylnitrosamine
40919
40920
> <SOL> (908)
40921
-3.75
40922
40923
> <SOL_classification> (908)
40924
(A) low
40925
40926
> <smiles> (908)
40927
O=NN(c(cccc1)c1)c(cccc2)c2
40928
40929
$$$$
40930
Fenfuram
40931
RDKit 2D
40932
40933
15 16 0 0 0 0 0 0 0 0999 V2000
40934
3.1347 -6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40935
4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40936
5.4984 -5.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40937
6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40938
5.2447 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40939
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40940
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40941
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40942
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40943
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40944
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40945
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40946
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40947
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40948
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40949
1 2 1 0
40950
2 3 1 0
40951
3 4 1 0
40952
4 5 2 0
40953
5 6 1 0
40954
6 2 2 0
40955
6 7 1 0
40956
7 8 2 0
40957
7 9 1 0
40958
9 10 1 0
40959
10 11 2 0
40960
11 12 1 0
40961
12 13 2 0
40962
13 14 1 0
40963
14 15 2 0
40964
15 10 1 0
40965
M END
40966
> <ID> (909)
40967
1149
40968
40969
> <NAME> (909)
40970
Fenfuram
40971
40972
> <SOL> (909)
40973
-3.3
40974
40975
> <SOL_classification> (909)
40976
(A) low
40977
40978
> <smiles> (909)
40979
Cc1occc1C(=O)Nc2ccccc2
40980
40981
$$$$
40982
Dapsone
40983
RDKit 2D
40984
40985
17 18 0 0 0 0 0 0 0 0999 V2000
40986
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40987
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40988
1.5595 -2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40989
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40990
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40991
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40992
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40993
-2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40994
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40995
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40996
3.8990 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40997
5.1976 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40998
6.4971 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40999
6.4980 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41000
7.5377 1.3469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41001
5.1995 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41002
3.9000 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41003
1 2 2 0
41004
2 3 2 0
41005
2 4 1 0
41006
4 5 2 0
41007
5 6 1 0
41008
6 7 2 0
41009
7 8 1 0
41010
7 9 1 0
41011
4 10 1 0
41012
10 9 2 0
41013
2 11 1 0
41014
11 12 2 0
41015
12 13 1 0
41016
13 14 2 0
41017
14 15 1 0
41018
14 16 1 0
41019
11 17 1 0
41020
17 16 2 0
41021
M END
41022
> <ID> (910)
41023
1150
41024
41025
> <NAME> (910)
41026
Dapsone
41027
41028
> <SOL> (910)
41029
-2.82
41030
41031
> <SOL_classification> (910)
41032
(B) medium
41033
41034
> <smiles> (910)
41035
O=S(=O)(c(ccc(N)c1)c1)c(ccc(N)c2)c2
41036
41037
$$$$
41038
Buturon
41039
RDKit 2D
41040
41041
16 16 0 0 0 0 0 0 0 0999 V2000
41042
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41043
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41044
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41045
6.2274 -6.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41046
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41047
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41048
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41049
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41050
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41051
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41052
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41053
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41054
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41055
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
41056
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41057
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41058
1 2 1 0
41059
2 3 1 0
41060
3 4 3 0
41061
2 5 1 0
41062
5 6 1 0
41063
5 7 1 0
41064
7 8 2 0
41065
7 9 1 0
41066
9 10 1 0
41067
10 11 2 0
41068
11 12 1 0
41069
12 13 2 0
41070
13 14 1 0
41071
13 15 1 0
41072
15 16 2 0
41073
16 10 1 0
41074
M END
41075
> <ID> (911)
41076
1151
41077
41078
> <NAME> (911)
41079
Buturon
41080
41081
> <SOL> (911)
41082
-3.9
41083
41084
> <SOL_classification> (911)
41085
(A) low
41086
41087
> <smiles> (911)
41088
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
41089
41090
$$$$
41091
Sulfisomidine
41092
RDKit 2D
41093
41094
19 20 0 0 0 0 0 0 0 0999 V2000
41095
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41096
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41097
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41098
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41099
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41100
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41101
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41102
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41103
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41104
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41105
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41106
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41107
-2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41108
-2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41109
-3.6317 -8.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41110
-1.2931 -8.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41111
0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41112
1.0448 -8.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41113
0.0013 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41114
1 2 2 0
41115
2 3 1 0
41116
3 4 1 0
41117
3 5 2 0
41118
5 6 1 0
41119
6 7 2 0
41120
7 1 1 0
41121
7 8 1 0
41122
8 9 2 0
41123
8 10 2 0
41124
8 11 1 0
41125
11 12 1 0
41126
12 13 2 0
41127
13 14 1 0
41128
14 15 1 0
41129
14 16 2 0
41130
16 17 1 0
41131
17 18 1 0
41132
17 19 2 0
41133
19 12 1 0
41134
M END
41135
> <ID> (912)
41136
1152
41137
41138
> <NAME> (912)
41139
Sulfisomidine
41140
41141
> <SOL> (912)
41142
-2.24
41143
41144
> <SOL_classification> (912)
41145
(B) medium
41146
41147
> <smiles> (912)
41148
c1cc(N)ccc1S(=O)(=O)Nc2nc(C)nc(C)c2
41149
41150
$$$$
41151
Carbetamide
41152
RDKit 2D
41153
41154
17 17 0 0 0 0 0 0 0 0999 V2000
41155
6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41156
6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41157
5.1873 -7.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41158
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41159
6.2297 -5.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41160
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41161
2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41162
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41163
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41164
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41165
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41166
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41167
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41168
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41169
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41170
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41171
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41172
1 2 1 0
41173
2 3 1 0
41174
3 4 1 0
41175
4 5 2 0
41176
4 6 1 0
41177
6 7 1 0
41178
6 8 1 0
41179
8 9 1 0
41180
9 10 2 0
41181
9 11 1 0
41182
11 12 1 0
41183
12 13 2 0
41184
13 14 1 0
41185
14 15 2 0
41186
15 16 1 0
41187
16 17 2 0
41188
17 12 1 0
41189
M END
41190
> <ID> (913)
41191
1154
41192
41193
> <NAME> (913)
41194
Carbetamide
41195
41196
> <SOL> (913)
41197
-1.83
41198
41199
> <SOL_classification> (913)
41200
(B) medium
41201
41202
> <smiles> (913)
41203
CCNC(=O)C(C)OC(=O)Nc1ccccc1
41204
41205
$$$$
41206
Glybuthiazole
41207
RDKit 2D
41208
41209
20 21 0 0 0 0 0 0 0 0999 V2000
41210
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41211
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41212
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41213
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41214
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41215
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41216
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41217
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41218
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41219
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41220
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41221
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41222
-2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41223
-2.0445 -7.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41224
-0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41225
0.3386 -8.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41226
-0.1465 -9.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41227
1.5317 -8.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41228
1.0464 -9.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41229
-0.0840 -6.1102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41230
1 2 2 0
41231
2 3 1 0
41232
3 4 1 0
41233
3 5 2 0
41234
5 6 1 0
41235
6 7 2 0
41236
7 1 1 0
41237
7 8 1 0
41238
8 9 2 0
41239
8 10 2 0
41240
8 11 1 0
41241
11 12 1 0
41242
12 13 2 0
41243
13 14 1 0
41244
14 15 2 0
41245
15 16 1 0
41246
16 17 1 0
41247
16 18 1 0
41248
16 19 1 0
41249
15 20 1 0
41250
20 12 1 0
41251
M END
41252
> <ID> (914)
41253
1155
41254
41255
> <NAME> (914)
41256
Glybuthiazole
41257
41258
> <SOL> (914)
41259
-3.74
41260
41261
> <SOL_classification> (914)
41262
(A) low
41263
41264
> <smiles> (914)
41265
c1cc(N)ccc1S(=O)(=O)Nc2nnc(C(C)(C)C)s2
41266
41267
$$$$
41268
Isoamyl_Salicylate
41269
RDKit 2D
41270
41271
15 15 0 0 0 0 0 0 0 0999 V2000
41272
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41273
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41274
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41275
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41276
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41277
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41278
5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41279
6.2297 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41280
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41281
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41282
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41283
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41284
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41285
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41286
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41287
1 2 2 0
41288
2 3 1 0
41289
3 4 1 0
41290
4 5 1 0
41291
5 6 1 0
41292
6 7 1 0
41293
6 8 1 0
41294
2 9 1 0
41295
9 10 2 0
41296
10 11 1 0
41297
10 12 1 0
41298
12 13 2 0
41299
13 14 1 0
41300
9 15 1 0
41301
15 14 2 0
41302
M END
41303
> <ID> (915)
41304
1156
41305
41306
> <NAME> (915)
41307
Isoamyl_Salicylate
41308
41309
> <SOL> (915)
41310
-3.16
41311
41312
> <SOL_classification> (915)
41313
(A) low
41314
41315
> <smiles> (915)
41316
O=C(OCCC(C)C)c(c(O)ccc1)c1
41317
41318
$$$$
41319
Tolbutamide
41320
RDKit 2D
41321
41322
18 18 0 0 0 0 0 0 0 0999 V2000
41323
5.1984 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41324
5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41325
6.4990 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41326
7.7988 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41327
9.0990 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41328
10.3987 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41329
11.4383 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41330
3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41331
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41332
3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41333
2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41334
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41335
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41336
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41337
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41338
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41339
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41340
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41341
1 2 2 0
41342
2 3 1 0
41343
3 4 1 0
41344
4 5 1 0
41345
5 6 1 0
41346
6 7 1 0
41347
2 8 1 0
41348
8 9 1 0
41349
9 10 2 0
41350
9 11 2 0
41351
9 12 1 0
41352
12 13 2 0
41353
13 14 1 0
41354
14 15 2 0
41355
15 16 1 0
41356
15 17 1 0
41357
12 18 1 0
41358
18 16 2 0
41359
M END
41360
> <ID> (916)
41361
1157
41362
41363
> <NAME> (916)
41364
Tolbutamide
41365
41366
> <SOL> (916)
41367
-3.39
41368
41369
> <SOL_classification> (916)
41370
(A) low
41371
41372
> <smiles> (916)
41373
O=C(NCCCC)NS(=O)(=O)c(ccc(c1)C)c1
41374
41375
$$$$
41376
Tributylamine
41377
RDKit 2D
41378
41379
13 12 0 0 0 0 0 0 0 0999 V2000
41380
5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41381
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41382
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41383
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41384
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41385
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41386
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41387
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41388
10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41389
5.2030 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41390
6.5039 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41391
6.5070 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41392
7.5470 -4.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41393
1 2 1 0
41394
2 3 1 0
41395
3 4 1 0
41396
4 5 1 0
41397
1 6 1 0
41398
6 7 1 0
41399
7 8 1 0
41400
8 9 1 0
41401
1 10 1 0
41402
10 11 1 0
41403
11 12 1 0
41404
12 13 1 0
41405
M END
41406
> <ID> (917)
41407
1159
41408
41409
> <NAME> (917)
41410
Tributylamine
41411
41412
> <SOL> (917)
41413
-3.12
41414
41415
> <SOL_classification> (917)
41416
(A) low
41417
41418
> <smiles> (917)
41419
N(CCCC)(CCCC)CCCC
41420
41421
$$$$
41422
Niclosamide
41423
RDKit 2D
41424
41425
21 22 0 0 0 0 0 0 0 0999 V2000
41426
2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
41427
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41428
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41429
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41430
-0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41431
-1.0432 3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41432
1.0351 3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41433
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41434
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41435
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41436
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41437
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41438
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41439
-1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41440
-0.0079 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41441
-0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41442
1.0312 -8.1004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
41443
-1.3070 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41444
-2.6060 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41445
-2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41446
-3.6452 -5.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41447
1 2 1 0
41448
2 3 2 0
41449
3 4 1 0
41450
4 5 1 0
41451
5 6 1 0
41452
5 7 2 0
41453
4 8 2 0
41454
8 9 1 0
41455
9 10 2 0
41456
10 2 1 0
41457
10 11 1 0
41458
11 12 1 0
41459
12 13 2 0
41460
12 14 1 0
41461
14 15 2 0
41462
15 16 1 0
41463
16 17 1 0
41464
16 18 2 0
41465
18 19 1 0
41466
19 20 2 0
41467
20 14 1 0
41468
20 21 1 0
41469
M CHG 2 5 1 6 -1
41470
M END
41471
> <ID> (918)
41472
1160
41473
41474
> <NAME> (918)
41475
Niclosamide
41476
41477
> <SOL> (918)
41478
-4.7
41479
41480
> <SOL_classification> (918)
41481
(A) low
41482
41483
> <smiles> (918)
41484
Clc1cc(N(=O)(=O))ccc1NC(=O)c2cc(Cl)ccc2O
41485
41486
$$$$
41487
Niflumic_Acid
41488
RDKit 2D
41489
41490
20 21 0 0 0 0 0 0 0 0999 V2000
41491
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41492
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41493
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41494
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41495
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41496
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41497
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41498
-1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41499
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41500
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41501
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41502
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41503
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41504
-2.6160 -7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41505
-1.5792 -8.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
41506
-3.6575 -8.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
41507
-2.6207 -8.6957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
41508
-3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41509
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41510
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41511
1 2 1 0
41512
2 3 2 0
41513
2 4 1 0
41514
4 5 2 0
41515
5 6 1 0
41516
6 7 2 0
41517
7 8 1 0
41518
8 9 2 0
41519
9 4 1 0
41520
9 10 1 0
41521
10 11 1 0
41522
11 12 2 0
41523
12 13 1 0
41524
13 14 1 0
41525
14 15 1 0
41526
14 16 1 0
41527
14 17 1 0
41528
13 18 2 0
41529
18 19 1 0
41530
19 20 2 0
41531
20 11 1 0
41532
M END
41533
> <ID> (919)
41534
1161
41535
41536
> <NAME> (919)
41537
Niflumic_Acid
41538
41539
> <SOL> (919)
41540
-4.17
41541
41542
> <SOL_classification> (919)
41543
(A) low
41544
41545
> <smiles> (919)
41546
OC(=O)c1cccnc1Nc2cc(C(F)(F)F)ccc2
41547
41548
$$$$
41549
Phenanthridine
41550
RDKit 2D
41551
41552
14 16 0 0 0 0 0 0 0 0999 V2000
41553
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41554
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41555
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41556
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41557
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41558
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41559
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41560
1.7503 -1.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41561
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41562
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41563
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41564
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41565
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41566
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41567
1 2 2 0
41568
2 3 1 0
41569
3 4 2 0
41570
4 5 1 0
41571
5 6 2 0
41572
6 1 1 0
41573
5 7 1 0
41574
7 8 2 0
41575
8 9 1 0
41576
9 10 2 0
41577
10 11 1 0
41578
11 12 2 0
41579
12 13 1 0
41580
13 14 2 0
41581
14 4 1 0
41582
14 9 1 0
41583
M END
41584
> <ID> (920)
41585
1162
41586
41587
> <NAME> (920)
41588
Phenanthridine
41589
41590
> <SOL> (920)
41591
-2.78
41592
41593
> <SOL_classification> (920)
41594
(B) medium
41595
41596
> <smiles> (920)
41597
c1ccc2c(c1)cnc3ccccc23
41598
41599
$$$$
41600
Carbanilide
41601
RDKit 2D
41602
41603
16 17 0 0 0 0 0 0 0 0999 V2000
41604
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41605
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41606
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41607
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41608
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41609
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41610
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41611
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41612
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41613
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41614
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41615
5.1876 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41616
5.1824 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41617
3.8808 -8.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41618
2.5844 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41619
2.5895 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41620
1 2 2 0
41621
2 3 1 0
41622
3 4 1 0
41623
4 5 2 0
41624
5 6 1 0
41625
6 7 2 0
41626
7 8 1 0
41627
4 9 1 0
41628
9 8 2 0
41629
2 10 1 0
41630
10 11 1 0
41631
11 12 2 0
41632
12 13 1 0
41633
13 14 2 0
41634
14 15 1 0
41635
11 16 1 0
41636
16 15 2 0
41637
M END
41638
> <ID> (921)
41639
1164
41640
41641
> <NAME> (921)
41642
Carbanilide
41643
41644
> <SOL> (921)
41645
-3.15
41646
41647
> <SOL_classification> (921)
41648
(A) low
41649
41650
> <smiles> (921)
41651
O=C(Nc(cccc1)c1)Nc(cccc2)c2
41652
41653
$$$$
41654
Pyracarbolid
41655
RDKit 2D
41656
41657
16 17 0 0 0 0 0 0 0 0999 V2000
41658
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41659
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41660
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41661
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41662
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41663
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41664
0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41665
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41666
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41667
2.5951 3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41668
3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41669
3.8933 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41670
5.1924 6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41671
6.4914 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41672
6.4915 3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41673
5.1925 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41674
1 2 1 0
41675
2 3 2 3
41676
3 4 1 0
41677
4 5 1 0
41678
5 6 1 0
41679
6 7 1 0
41680
7 2 1 0
41681
3 8 1 0
41682
8 9 2 0
41683
8 10 1 0
41684
10 11 1 0
41685
11 12 2 0
41686
12 13 1 0
41687
13 14 2 0
41688
14 15 1 0
41689
15 16 2 0
41690
16 11 1 0
41691
M END
41692
> <ID> (922)
41693
1165
41694
41695
> <NAME> (922)
41696
Pyracarbolid
41697
41698
> <SOL> (922)
41699
-2.56
41700
41701
> <SOL_classification> (922)
41702
(B) medium
41703
41704
> <smiles> (922)
41705
CC1=C(CCCO1)C(=O)Nc2ccccc2
41706
41707
$$$$
41708
Pyrolan
41709
RDKit 2D
41710
41711
18 19 0 0 0 0 0 0 0 0999 V2000
41712
7.1275 2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41713
5.9880 2.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41714
5.0928 3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41715
5.6819 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41716
6.5772 0.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41717
4.2567 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41718
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41719
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41720
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41721
4.6873 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41722
2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41723
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41724
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41725
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41726
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41727
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41728
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41729
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41730
1 2 1 0
41731
2 3 1 0
41732
2 4 1 0
41733
4 5 2 0
41734
4 6 1 0
41735
6 7 1 0
41736
7 8 2 0
41737
8 9 1 0
41738
9 10 1 0
41739
9 11 2 0
41740
11 12 1 0
41741
12 7 1 0
41742
12 13 1 0
41743
13 14 2 0
41744
14 15 1 0
41745
15 16 2 0
41746
16 17 1 0
41747
17 18 2 0
41748
18 13 1 0
41749
M END
41750
> <ID> (923)
41751
1166
41752
41753
> <NAME> (923)
41754
Pyrolan
41755
41756
> <SOL> (923)
41757
-2.09
41758
41759
> <SOL_classification> (923)
41760
(B) medium
41761
41762
> <smiles> (923)
41763
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
41764
41765
$$$$
41766
Acetyl_Sulfisoxazole
41767
RDKit 2D
41768
41769
21 22 0 0 0 0 0 0 0 0999 V2000
41770
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41771
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41772
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41773
0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41774
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41775
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41776
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41777
0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41778
1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41779
0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41780
-1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41781
-2.6008 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41782
-3.6390 -3.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41783
-2.6033 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41784
-1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41785
-0.0839 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41786
-0.5445 -7.5378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41787
-2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41788
-2.7479 -8.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41789
-2.5110 -6.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41790
-3.6508 -5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41791
1 2 2 0
41792
2 3 1 0
41793
3 4 1 0
41794
3 5 2 0
41795
5 6 1 0
41796
6 7 2 0
41797
7 1 1 0
41798
7 8 1 0
41799
8 9 2 0
41800
8 10 2 0
41801
8 11 1 0
41802
11 12 1 0
41803
12 13 2 0
41804
12 14 1 0
41805
11 15 1 0
41806
15 16 1 0
41807
16 17 1 0
41808
17 18 2 0
41809
18 19 1 0
41810
18 20 1 0
41811
20 15 2 0
41812
20 21 1 0
41813
M END
41814
> <ID> (924)
41815
1167
41816
41817
> <NAME> (924)
41818
Acetyl_Sulfisoxazole
41819
41820
> <SOL> (924)
41821
-3.59
41822
41823
> <SOL_classification> (924)
41824
(A) low
41825
41826
> <smiles> (924)
41827
c1cc(N)ccc1S(=O)(=O)N(C(=O)C)c2onc(C)c2C
41828
41829
$$$$
41830
Medinoterb_Acetate
41831
RDKit 2D
41832
41833
21 21 0 0 0 0 0 0 0 0999 V2000
41834
1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41835
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41836
3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41837
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41838
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41839
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41840
2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41841
2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41842
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41843
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41844
0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41845
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41846
-2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41847
-3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41848
-2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41849
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41850
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41851
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41852
-1.0388 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41853
1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41854
0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41855
1 2 1 0
41856
2 3 2 0
41857
2 4 1 0
41858
4 5 1 0
41859
5 6 2 0
41860
6 7 1 0
41861
7 8 1 0
41862
7 9 2 0
41863
6 10 1 0
41864
10 11 1 0
41865
10 12 2 0
41866
12 13 1 0
41867
13 14 1 0
41868
13 15 2 0
41869
12 16 1 0
41870
16 17 2 0
41871
17 5 1 0
41872
17 18 1 0
41873
18 19 1 0
41874
18 20 1 0
41875
18 21 1 0
41876
M CHG 4 7 1 8 -1 13 1 14 -1
41877
M END
41878
> <ID> (925)
41879
1169
41880
41881
> <NAME> (925)
41882
Medinoterb_Acetate
41883
41884
> <SOL> (925)
41885
-4.47
41886
41887
> <SOL_classification> (925)
41888
(A) low
41889
41890
> <smiles> (925)
41891
CC(=O)Oc1c(N(=O)(=O))c(C)c(N(=O)(=O))cc1C(C)(C)C
41892
41893
$$$$
41894
Ethofumesate
41895
RDKit 2D
41896
41897
19 20 0 0 0 0 0 0 0 0999 V2000
41898
6.0207 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41899
4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41900
4.0872 0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41901
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41902
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41903
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41904
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41905
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41906
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41907
-3.6187 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41908
-3.6267 -2.9927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41909
-2.5905 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41910
-4.6688 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41911
-3.6326 -4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41912
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41913
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41914
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41915
0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41916
2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41917
1 2 1 0
41918
2 3 1 0
41919
3 4 1 0
41920
4 5 1 0
41921
5 6 1 0
41922
6 7 2 0
41923
7 8 1 0
41924
8 9 2 0
41925
9 10 1 0
41926
10 11 1 0
41927
11 12 1 0
41928
11 13 2 0
41929
11 14 2 0
41930
9 15 1 0
41931
15 16 2 0
41932
16 6 1 0
41933
16 17 1 0
41934
17 4 1 0
41935
17 18 1 0
41936
17 19 1 0
41937
M END
41938
> <ID> (926)
41939
1170
41940
41941
> <NAME> (926)
41942
Ethofumesate
41943
41944
> <SOL> (926)
41945
-3.42
41946
41947
> <SOL_classification> (926)
41948
(A) low
41949
41950
> <smiles> (926)
41951
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
41952
41953
$$$$
41954
Ibuproxam
41955
RDKit 2D
41956
41957
16 16 0 0 0 0 0 0 0 0999 V2000
41958
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41959
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41960
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41961
-0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41962
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41963
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41964
-2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41965
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41966
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41967
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41968
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41969
-1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41970
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41971
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41972
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41973
2.3471 -5.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41974
1 2 2 0
41975
2 3 1 0
41976
3 4 1 0
41977
4 5 1 0
41978
5 6 1 0
41979
5 7 1 0
41980
3 8 2 0
41981
8 9 1 0
41982
9 10 2 0
41983
10 1 1 0
41984
10 11 1 0
41985
11 12 1 0
41986
11 13 1 0
41987
13 14 2 0
41988
13 15 1 0
41989
15 16 1 0
41990
M END
41991
> <ID> (927)
41992
1171
41993
41994
> <NAME> (927)
41995
Ibuproxam
41996
41997
> <SOL> (927)
41998
-3.04
41999
42000
> <SOL_classification> (927)
42001
(A) low
42002
42003
> <smiles> (927)
42004
c1cc(CC(C)C)ccc1C(C)C(=O)NO
42005
42006
$$$$
42007
Salbutamol
42008
RDKit 2D
42009
42010
17 17 0 0 0 0 0 0 0 0999 V2000
42011
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42012
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42013
2.6003 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42014
3.6387 0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42015
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42016
0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42017
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42018
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42019
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42020
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42021
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42022
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42023
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42024
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42025
2.6103 -7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42026
3.6482 -6.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42027
3.6460 -5.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42028
1 2 2 0
42029
2 3 1 0
42030
3 4 1 0
42031
2 5 1 0
42032
5 6 1 0
42033
5 7 2 0
42034
7 8 1 0
42035
8 9 2 0
42036
9 1 1 0
42037
9 10 1 0
42038
10 11 1 0
42039
10 12 1 0
42040
12 13 1 0
42041
13 14 1 0
42042
14 15 1 0
42043
14 16 1 0
42044
14 17 1 0
42045
M END
42046
> <ID> (928)
42047
1172
42048
42049
> <NAME> (928)
42050
Salbutamol
42051
42052
> <SOL> (928)
42053
-1.22
42054
42055
> <SOL_classification> (928)
42056
(B) medium
42057
42058
> <smiles> (928)
42059
c1c(CO)c(O)ccc1C(O)CNC(C)(C)C
42060
42061
$$$$
42062
Methyl_Laurate
42063
RDKit 2D
42064
42065
15 14 0 0 0 0 0 0 0 0999 V2000
42066
2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42067
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42068
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42069
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42070
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42071
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42072
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42073
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42074
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42075
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42076
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42077
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42078
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42079
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42080
16.6393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42081
1 2 2 0
42082
2 3 1 0
42083
3 4 1 0
42084
2 5 1 0
42085
5 6 1 0
42086
6 7 1 0
42087
7 8 1 0
42088
8 9 1 0
42089
9 10 1 0
42090
10 11 1 0
42091
11 12 1 0
42092
12 13 1 0
42093
13 14 1 0
42094
14 15 1 0
42095
M END
42096
> <ID> (929)
42097
1174
42098
42099
> <NAME> (929)
42100
Methyl_Laurate
42101
42102
> <SOL> (929)
42103
-4.69
42104
42105
> <SOL_classification> (929)
42106
(A) low
42107
42108
> <smiles> (929)
42109
O=C(OC)CCCCCCCCCCC
42110
42111
$$$$
42112
o,p'-DDE
42113
RDKit 2D
42114
42115
18 19 0 0 0 0 0 0 0 0999 V2000
42116
3.6472 -3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42117
2.6060 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42118
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42119
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42120
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42121
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42122
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42123
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42124
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42125
0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42126
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42127
5.2007 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42128
6.4972 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42129
6.4920 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42130
5.1903 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42131
3.8939 0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42132
7.5291 1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42133
1.5689 -3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42134
1 2 1 0
42135
2 3 2 3
42136
3 4 1 0
42137
4 5 2 0
42138
5 6 1 0
42139
6 7 2 0
42140
7 8 1 0
42141
8 9 2 0
42142
9 4 1 0
42143
9 10 1 0
42144
3 11 1 0
42145
11 12 2 0
42146
12 13 1 0
42147
13 14 2 0
42148
14 15 1 0
42149
15 16 2 0
42150
16 11 1 0
42151
14 17 1 0
42152
2 18 1 0
42153
M END
42154
> <ID> (930)
42155
1175
42156
42157
> <NAME> (930)
42158
o,p'-DDE
42159
42160
> <SOL> (930)
42161
-6.36
42162
42163
> <SOL_classification> (930)
42164
(A) low
42165
42166
> <smiles> (930)
42167
ClC(=C(c1ccccc1Cl)c2ccc(cc2)Cl)Cl
42168
42169
$$$$
42170
Alizarin
42171
RDKit 2D
42172
42173
18 20 0 0 0 0 0 0 0 0999 V2000
42174
0.0037 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42175
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42176
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42177
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42178
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42179
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42180
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42181
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42182
-2.5978 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42183
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42184
-4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42185
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42186
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42187
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42188
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42189
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42190
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42191
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42192
1 2 2 0
42193
2 3 1 0
42194
3 4 2 0
42195
4 5 1 0
42196
5 6 2 0
42197
5 7 1 0
42198
7 8 1 0
42199
8 9 1 0
42200
8 10 2 0
42201
10 11 1 0
42202
10 12 1 0
42203
12 13 2 0
42204
4 14 1 0
42205
14 15 2 0
42206
15 16 1 0
42207
3 17 1 0
42208
17 16 2 0
42209
2 18 1 0
42210
18 7 2 0
42211
18 13 1 0
42212
M END
42213
> <ID> (931)
42214
1176
42215
42216
> <NAME> (931)
42217
Alizarin
42218
42219
> <SOL> (931)
42220
-2.78
42221
42222
> <SOL_classification> (931)
42223
(B) medium
42224
42225
> <smiles> (931)
42226
O=C(c(c(C(=O)c1c(O)c(O)cc2)ccc3)c3)c12
42227
42228
$$$$
42229
Difluron
42230
RDKit 2D
42231
42232
21 22 0 0 0 0 0 0 0 0999 V2000
42233
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42234
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42235
2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42236
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42237
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42238
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42239
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42240
2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42241
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42242
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42243
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42244
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42245
0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42246
3.8912 -5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42247
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42248
5.1895 -7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42249
6.4885 -8.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42250
7.7875 -7.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42251
7.7876 -6.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42252
8.8268 -8.1110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42253
6.4885 -5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42254
1 2 2 0
42255
2 3 1 0
42256
3 4 1 0
42257
4 5 2 0
42258
4 6 1 0
42259
6 7 2 0
42260
7 8 1 0
42261
7 9 1 0
42262
9 10 2 0
42263
10 11 1 0
42264
6 12 1 0
42265
12 11 2 0
42266
12 13 1 0
42267
2 14 1 0
42268
14 15 1 0
42269
15 16 2 0
42270
16 17 1 0
42271
17 18 2 0
42272
18 19 1 0
42273
18 20 1 0
42274
15 21 1 0
42275
21 19 2 0
42276
M END
42277
> <ID> (932)
42278
1177
42279
42280
> <NAME> (932)
42281
Difluron
42282
42283
> <SOL> (932)
42284
-6.02
42285
42286
> <SOL_classification> (932)
42287
(A) low
42288
42289
> <smiles> (932)
42290
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2
42291
42292
$$$$
42293
2-Phenyl-3,1-benzoxazin-4-one
42294
RDKit 2D
42295
42296
17 19 0 0 0 0 0 0 0 0999 V2000
42297
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42298
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42299
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42300
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42301
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42302
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42303
2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42304
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42305
3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42306
3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42307
5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42308
6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42309
6.4907 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42310
5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42311
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42312
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42313
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42314
1 2 2 0
42315
2 3 1 0
42316
3 4 2 0
42317
4 5 1 0
42318
5 6 2 0
42319
5 7 1 0
42320
7 8 2 3
42321
8 9 1 0
42322
9 10 2 0
42323
10 11 1 0
42324
11 12 2 0
42325
12 13 1 0
42326
13 14 2 0
42327
14 9 1 0
42328
8 15 1 0
42329
15 16 1 0
42330
16 4 1 0
42331
16 17 2 0
42332
17 1 1 0
42333
M END
42334
> <ID> (933)
42335
1179
42336
42337
> <NAME> (933)
42338
2-Phenyl-3,1-benzoxazin-4-one
42339
42340
> <SOL> (933)
42341
-4.61
42342
42343
> <SOL_classification> (933)
42344
(A) low
42345
42346
> <smiles> (933)
42347
c1ccc2C(=O)N=C(c3ccccc3)Oc2c1
42348
42349
$$$$
42350
o,p'-DDD
42351
RDKit 2D
42352
42353
18 19 0 0 0 0 0 0 0 0999 V2000
42354
4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42355
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42356
3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42357
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42358
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42359
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42360
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42361
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42362
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42363
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42364
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42365
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42366
1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42367
1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42368
2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42369
3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42370
3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42371
4.9329 -3.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
42372
1 2 1 0
42373
2 3 1 0
42374
2 4 1 0
42375
4 5 1 0
42376
5 6 2 0
42377
6 7 1 0
42378
7 8 2 0
42379
8 9 1 0
42380
8 10 1 0
42381
10 11 2 0
42382
11 5 1 0
42383
4 12 1 0
42384
12 13 2 0
42385
13 14 1 0
42386
14 15 2 0
42387
15 16 1 0
42388
16 17 2 0
42389
17 12 1 0
42390
17 18 1 0
42391
M END
42392
> <ID> (934)
42393
1180
42394
42395
> <NAME> (934)
42396
o,p'-DDD
42397
42398
> <SOL> (934)
42399
-6.51
42400
42401
> <SOL_classification> (934)
42402
(A) low
42403
42404
> <smiles> (934)
42405
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl
42406
42407
$$$$
42408
Flufenamic_Acid
42409
RDKit 2D
42410
42411
20 21 0 0 0 0 0 0 0 0999 V2000
42412
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42413
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42414
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42415
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42416
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42417
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42418
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42419
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42420
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42421
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42422
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42423
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42424
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42425
-2.6160 -7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42426
-1.5792 -8.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42427
-3.6575 -8.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42428
-2.6207 -8.6957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42429
-3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42430
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42431
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42432
1 2 1 0
42433
2 3 2 0
42434
2 4 1 0
42435
4 5 2 0
42436
5 6 1 0
42437
6 7 2 0
42438
7 8 1 0
42439
8 9 2 0
42440
9 4 1 0
42441
9 10 1 0
42442
10 11 1 0
42443
11 12 2 0
42444
12 13 1 0
42445
13 14 1 0
42446
14 15 1 0
42447
14 16 1 0
42448
14 17 1 0
42449
13 18 2 0
42450
18 19 1 0
42451
19 20 2 0
42452
20 11 1 0
42453
M END
42454
> <ID> (935)
42455
1181
42456
42457
> <NAME> (935)
42458
Flufenamic_Acid
42459
42460
> <SOL> (935)
42461
-4.36
42462
42463
> <SOL_classification> (935)
42464
(A) low
42465
42466
> <smiles> (935)
42467
OC(=O)c1ccccc1Nc2cc(C(F)(F)F)ccc2
42468
42469
$$$$
42470
1-Anthranol
42471
RDKit 2D
42472
42473
15 17 0 0 0 0 0 0 0 0999 V2000
42474
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42475
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42476
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42477
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42478
0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42479
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42480
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42481
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42482
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42483
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42484
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42485
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42486
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42487
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42488
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42489
1 2 2 0
42490
2 3 1 0
42491
3 4 2 0
42492
4 5 1 0
42493
5 6 2 0
42494
6 7 1 0
42495
7 8 2 0
42496
8 9 1 0
42497
9 10 2 0
42498
10 11 1 0
42499
11 6 1 0
42500
11 12 2 0
42501
12 13 1 0
42502
12 14 1 0
42503
14 4 1 0
42504
14 15 2 0
42505
15 1 1 0
42506
M END
42507
> <ID> (936)
42508
1182
42509
42510
> <NAME> (936)
42511
1-Anthranol
42512
42513
> <SOL> (936)
42514
-4.73
42515
42516
> <SOL_classification> (936)
42517
(A) low
42518
42519
> <smiles> (936)
42520
c1ccc2cc3ccccc3c(O)c2c1
42521
42522
$$$$
42523
Gentisin
42524
RDKit 2D
42525
42526
19 21 0 0 0 0 0 0 0 0999 V2000
42527
-4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42528
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42529
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42530
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42531
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42532
0.0000 -1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42533
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42534
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42535
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42536
5.1981 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42537
6.2364 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42538
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42539
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42540
2.6015 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42541
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42542
0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42543
0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42544
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42545
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42546
1 2 1 0
42547
2 3 2 0
42548
3 4 1 0
42549
4 5 2 0
42550
5 6 1 0
42551
6 7 1 0
42552
7 8 2 0
42553
8 9 1 0
42554
9 10 1 0
42555
10 11 1 0
42556
9 12 2 0
42557
12 13 1 0
42558
13 14 1 0
42559
13 15 2 0
42560
15 7 1 0
42561
15 16 1 0
42562
16 17 2 0
42563
16 18 1 0
42564
18 5 1 0
42565
18 19 2 0
42566
19 2 1 0
42567
M END
42568
> <ID> (937)
42569
1184
42570
42571
> <NAME> (937)
42572
Gentisin
42573
42574
> <SOL> (937)
42575
-2.93
42576
42577
> <SOL_classification> (937)
42578
(B) medium
42579
42580
> <smiles> (937)
42581
Oc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1
42582
42583
$$$$
42584
Dibenzamid
42585
RDKit 2D
42586
42587
17 18 0 0 0 0 0 0 0 0999 V2000
42588
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42589
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42590
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42591
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42592
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42593
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42594
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42595
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42596
1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42597
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42598
0.2688 -5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42599
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42600
2.6131 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42601
3.9147 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42602
5.2112 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42603
5.2060 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42604
3.9044 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42605
1 2 2 0
42606
2 3 1 0
42607
3 4 2 0
42608
4 5 1 0
42609
5 6 2 0
42610
6 1 1 0
42611
6 7 1 0
42612
7 8 2 0
42613
7 9 1 0
42614
9 10 1 0
42615
10 11 2 0
42616
10 12 1 0
42617
12 13 2 0
42618
13 14 1 0
42619
14 15 2 0
42620
15 16 1 0
42621
16 17 2 0
42622
17 12 1 0
42623
M END
42624
> <ID> (938)
42625
1185
42626
42627
> <NAME> (938)
42628
Dibenzamid
42629
42630
> <SOL> (938)
42631
-2.27
42632
42633
> <SOL_classification> (938)
42634
(B) medium
42635
42636
> <smiles> (938)
42637
c1ccccc1C(=O)NC(=O)c2ccccc2
42638
42639
$$$$
42640
Perfluidone
42641
RDKit 2D
42642
42643
24 25 0 0 0 0 0 0 0 0999 V2000
42644
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42645
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42646
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42647
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42648
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42649
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42650
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42651
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42652
-1.3039 -3.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42653
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42654
-1.3020 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42655
-1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42656
-2.3471 -5.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42657
-0.2688 -5.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42658
-1.3089 -6.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
42659
0.0000 3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42660
-1.0394 3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42661
-1.0391 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42662
1.2993 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42663
2.5988 3.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42664
3.8973 3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42665
3.8964 5.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42666
2.5969 6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42667
1.2983 5.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42668
1 2 1 0
42669
2 3 2 0
42670
3 4 1 0
42671
4 5 2 0
42672
5 6 1 0
42673
6 7 2 0
42674
7 2 1 0
42675
7 8 1 0
42676
8 9 1 0
42677
9 10 2 0
42678
9 11 2 0
42679
9 12 1 0
42680
12 13 1 0
42681
12 14 1 0
42682
12 15 1 0
42683
4 16 1 0
42684
16 17 2 0
42685
16 18 2 0
42686
16 19 1 0
42687
19 20 2 0
42688
20 21 1 0
42689
21 22 2 0
42690
22 23 1 0
42691
23 24 2 0
42692
24 19 1 0
42693
M END
42694
> <ID> (939)
42695
1186
42696
42697
> <NAME> (939)
42698
Perfluidone
42699
42700
> <SOL> (939)
42701
-3.8
42702
42703
> <SOL_classification> (939)
42704
(A) low
42705
42706
> <smiles> (939)
42707
Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
42708
42709
$$$$
42710
2-(4-Aminophenyl)-6-methyl-benzothiazole
42711
RDKit 2D
42712
42713
17 19 0 0 0 0 0 0 0 0999 V2000
42714
1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42715
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42716
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42717
1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42718
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42719
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42720
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42721
-3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42722
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42723
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42724
4.0896 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42725
4.9234 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42726
6.4199 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42727
7.0791 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42728
8.2762 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42729
6.2418 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42730
4.7453 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42731
1 2 1 0
42732
2 3 2 0
42733
3 4 1 0
42734
3 5 1 0
42735
5 6 2 0
42736
6 7 1 0
42737
6 8 1 0
42738
2 9 1 0
42739
9 7 2 0
42740
1 10 2 3
42741
10 4 1 0
42742
10 11 1 0
42743
11 12 2 0
42744
12 13 1 0
42745
13 14 2 0
42746
14 15 1 0
42747
14 16 1 0
42748
11 17 1 0
42749
17 16 2 0
42750
M END
42751
> <ID> (940)
42752
1187
42753
42754
> <NAME> (940)
42755
2-(4-Aminophenyl)-6-methyl-benzothiazole
42756
42757
> <SOL> (940)
42758
-3.68
42759
42760
> <SOL_classification> (940)
42761
(A) low
42762
42763
> <smiles> (940)
42764
N(c(c(S1)cc(c2)C)c2)=C1c(ccc(N)c3)c3
42765
42766
$$$$
42767
Khellin
42768
RDKit 2D
42769
42770
19 21 0 0 0 0 0 0 0 0999 V2000
42771
5.6440 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42772
4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42773
4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42774
3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42775
3.3068 2.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42776
1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42777
0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42778
0.7255 3.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42779
-0.3098 3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42780
-0.5831 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42781
-2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42782
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42783
-2.0045 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42784
-0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42785
0.7168 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42786
0.7316 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42787
1.7765 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42788
1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42789
3.3044 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42790
1 2 1 0
42791
2 3 2 3
42792
3 4 1 0
42793
4 5 2 0
42794
4 6 1 0
42795
6 7 2 0
42796
7 8 1 0
42797
8 9 1 0
42798
7 10 1 0
42799
10 11 1 0
42800
11 12 2 0
42801
12 13 1 0
42802
13 14 1 0
42803
14 10 2 0
42804
14 15 1 0
42805
15 16 1 0
42806
16 17 1 0
42807
15 18 2 0
42808
18 6 1 0
42809
18 19 1 0
42810
19 2 1 0
42811
M END
42812
> <ID> (941)
42813
1189
42814
42815
> <NAME> (941)
42816
Khellin
42817
42818
> <SOL> (941)
42819
-2.4
42820
42821
> <SOL_classification> (941)
42822
(B) medium
42823
42824
> <smiles> (941)
42825
CC1=CC(=O)c2c(OC)c3ccoc3c(OC)c2O1
42826
42827
$$$$
42828
4,7-Dimethyl-1,10-phenanthroline
42829
RDKit 2D
42830
42831
16 18 0 0 0 0 0 0 0 0999 V2000
42832
-2.1332 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42833
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42834
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42835
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42836
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42837
-2.1368 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42838
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42839
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42840
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42841
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42842
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42843
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42844
0.4558 2.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42845
4.0907 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42846
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42847
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42848
1 2 2 0
42849
2 3 1 0
42850
3 4 2 0
42851
4 5 1 0
42852
4 6 1 0
42853
3 7 1 0
42854
7 8 2 0
42855
8 9 1 0
42856
9 10 1 0
42857
10 11 2 0
42858
11 12 1 0
42859
12 13 2 0
42860
10 14 1 0
42861
2 15 1 0
42862
15 9 2 0
42863
15 13 1 0
42864
1 16 1 0
42865
16 5 2 0
42866
M END
42867
> <ID> (942)
42868
1190
42869
42870
> <NAME> (942)
42871
4,7-Dimethyl-1,10-phenanthroline
42872
42873
> <SOL> (942)
42874
-3.97
42875
42876
> <SOL_classification> (942)
42877
(A) low
42878
42879
> <smiles> (942)
42880
n(c(c(c(c1)C)ccc2c(ccn3)C)c23)c1
42881
42882
$$$$
42883
DL-1,2-Diphenylethanol
42884
RDKit 2D
42885
42886
15 16 0 0 0 0 0 0 0 0999 V2000
42887
3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42888
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42889
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42890
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42891
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42892
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42893
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42894
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42895
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42896
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42897
3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42898
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42899
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42900
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42901
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42902
1 2 1 0
42903
2 3 1 0
42904
3 4 2 0
42905
4 5 1 0
42906
5 6 2 0
42907
6 7 1 0
42908
3 8 1 0
42909
8 7 2 0
42910
2 9 1 0
42911
9 10 1 0
42912
10 11 2 0
42913
11 12 1 0
42914
12 13 2 0
42915
13 14 1 0
42916
10 15 1 0
42917
15 14 2 0
42918
M END
42919
> <ID> (943)
42920
1191
42921
42922
> <NAME> (943)
42923
DL-1,2-Diphenylethanol
42924
42925
> <SOL> (943)
42926
-2.52
42927
42928
> <SOL_classification> (943)
42929
(B) medium
42930
42931
> <smiles> (943)
42932
OC(c(cccc1)c1)Cc(cccc2)c2
42933
42934
$$$$
42935
Hydrobenzoin
42936
RDKit 2D
42937
42938
16 17 0 0 0 0 0 0 0 0999 V2000
42939
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42940
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42941
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42942
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42943
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42944
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42945
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42946
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42947
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42948
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42949
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42950
2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42951
2.6061 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42952
1.3071 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42953
0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42954
0.0080 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42955
1 2 2 0
42956
2 3 1 0
42957
3 4 2 0
42958
4 5 1 0
42959
5 6 2 0
42960
6 1 1 0
42961
6 7 1 0
42962
7 8 1 0
42963
7 9 1 0
42964
9 10 1 0
42965
9 11 1 0
42966
11 12 2 0
42967
12 13 1 0
42968
13 14 2 0
42969
14 15 1 0
42970
15 16 2 0
42971
16 11 1 0
42972
M END
42973
> <ID> (944)
42974
1192
42975
42976
> <NAME> (944)
42977
Hydrobenzoin
42978
42979
> <SOL> (944)
42980
-1.93
42981
42982
> <SOL_classification> (944)
42983
(B) medium
42984
42985
> <smiles> (944)
42986
c1ccccc1C(O)C(O)c2ccccc2
42987
42988
$$$$
42989
Coumaphos
42990
RDKit 2D
42991
42992
22 23 0 0 0 0 0 0 0 0999 V2000
42993
-2.8664 3.6008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42994
-3.9067 3.0027 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
42995
-5.2049 3.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42996
-5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42997
-6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42998
-3.9017 4.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42999
-2.6000 5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43000
-2.5960 6.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43001
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43002
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43003
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43004
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43005
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43006
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43007
1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43008
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43009
3.6321 -1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
43010
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43011
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43012
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43013
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43014
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43015
1 2 2 0
43016
2 3 1 0
43017
3 4 1 0
43018
4 5 1 0
43019
2 6 1 0
43020
6 7 1 0
43021
7 8 1 0
43022
2 9 1 0
43023
9 10 1 0
43024
10 11 2 0
43025
11 12 1 0
43026
12 13 2 0
43027
13 14 1 0
43028
14 15 1 0
43029
14 16 2 3
43030
16 17 1 0
43031
16 18 1 0
43032
18 19 2 0
43033
18 20 1 0
43034
20 21 1 0
43035
21 13 1 0
43036
21 22 2 0
43037
22 10 1 0
43038
M END
43039
> <ID> (945)
43040
1194
43041
43042
> <NAME> (945)
43043
Coumaphos
43044
43045
> <SOL> (945)
43046
-5.38
43047
43048
> <SOL_classification> (945)
43049
(A) low
43050
43051
> <smiles> (945)
43052
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1
43053
43054
$$$$
43055
Dialifos
43056
RDKit 2D
43057
43058
23 24 0 0 0 0 0 0 0 0999 V2000
43059
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43060
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43061
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43062
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43063
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43064
2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43065
2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43066
4.0872 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43067
4.8573 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43068
6.0571 -1.2325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
43069
4.8208 1.3475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43070
6.3215 1.3677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
43071
5.7079 2.3990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43072
7.0552 2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43073
8.5559 2.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43074
9.1425 3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43075
7.0889 0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43076
8.5896 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43077
9.2033 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43078
1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43079
2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43080
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43081
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43082
1 2 2 0
43083
2 3 1 0
43084
3 4 2 0
43085
4 5 1 0
43086
5 6 2 0
43087
5 7 1 0
43088
7 8 1 0
43089
8 9 1 0
43090
9 10 1 0
43091
8 11 1 0
43092
11 12 1 0
43093
12 13 2 0
43094
12 14 1 0
43095
14 15 1 0
43096
15 16 1 0
43097
12 17 1 0
43098
17 18 1 0
43099
18 19 1 0
43100
7 20 1 0
43101
20 21 2 0
43102
20 22 1 0
43103
22 4 1 0
43104
22 23 2 0
43105
23 1 1 0
43106
M END
43107
> <ID> (946)
43108
1195
43109
43110
> <NAME> (946)
43111
Dialifos
43112
43113
> <SOL> (946)
43114
-6.34
43115
43116
> <SOL_classification> (946)
43117
(A) low
43118
43119
> <smiles> (946)
43120
c1ccc2C(=O)N(C(CCl)SP(=S)(OCC)OCC)C(=O)c2c1
43121
43122
$$$$
43123
Reposal
43124
RDKit 2D
43125
43126
19 21 0 0 0 0 0 0 0 0999 V2000
43127
-1.2559 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43128
-1.1112 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43129
-2.2993 2.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43130
-2.1003 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43131
-3.0507 4.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43132
-0.7132 4.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43133
0.4748 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43134
1.5900 3.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43135
0.2428 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43136
0.0434 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43137
0.9933 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43138
1.6400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43139
2.2100 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43140
3.6200 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43141
4.2100 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43142
5.0900 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43143
5.4700 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43144
4.2100 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43145
2.8600 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43146
1 2 2 0
43147
2 3 1 0
43148
3 4 1 0
43149
4 5 2 0
43150
4 6 1 0
43151
6 7 1 0
43152
7 8 2 0
43153
7 9 1 0
43154
9 2 1 0
43155
9 10 1 0
43156
10 11 1 0
43157
9 12 1 0
43158
12 13 2 3
43159
13 14 1 0
43160
14 15 1 0
43161
14 16 1 0
43162
16 17 1 0
43163
17 18 1 0
43164
18 15 1 0
43165
18 19 1 0
43166
19 12 1 0
43167
M END
43168
> <ID> (947)
43169
1196
43170
43171
> <NAME> (947)
43172
Reposal
43173
43174
> <SOL> (947)
43175
-2.64
43176
43177
> <SOL_classification> (947)
43178
(B) medium
43179
43180
> <smiles> (947)
43181
O=C1NC(=O)NC(=O)C1(CC)C2=CC(C3)CCC3C2
43182
43183
$$$$
43184
Anisomycin
43185
RDKit 2D
43186
43187
19 20 0 0 0 0 0 0 0 0999 V2000
43188
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43189
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43190
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43191
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43192
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43193
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43194
-2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43195
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43196
-4.0317 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43197
-5.4979 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43198
-6.2524 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43199
-7.4462 0.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43200
-5.2526 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43201
-5.5549 2.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43202
-4.4338 3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43203
-3.2948 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43204
-4.6759 5.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43205
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43206
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43207
1 2 1 0
43208
2 3 1 0
43209
3 4 2 0
43210
4 5 1 0
43211
5 6 2 0
43212
6 7 1 0
43213
7 8 1 0
43214
8 9 1 0
43215
9 10 1 0
43216
10 11 1 0
43217
11 12 1 0
43218
11 13 1 0
43219
13 8 1 0
43220
13 14 1 0
43221
14 15 1 0
43222
15 16 1 0
43223
15 17 2 0
43224
6 18 1 0
43225
18 19 2 0
43226
19 3 1 0
43227
M END
43228
> <ID> (948)
43229
1197
43230
43231
> <NAME> (948)
43232
Anisomycin
43233
43234
> <SOL> (948)
43235
-1.61
43236
43237
> <SOL_classification> (948)
43238
(B) medium
43239
43240
> <smiles> (948)
43241
COc2ccc(CC1NCC(O)C1OC(C)=O)cc2
43242
43243
$$$$
43244
Siduron
43245
RDKit 2D
43246
43247
17 18 0 0 0 0 0 0 0 0999 V2000
43248
2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43249
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43250
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43251
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43252
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43253
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43254
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43255
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43256
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43257
-2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43258
-1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43259
-2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43260
-2.6131 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43261
-3.9147 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43262
-5.2111 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43263
-5.2060 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43264
-3.9043 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43265
1 2 1 0
43266
2 3 1 0
43267
3 4 1 0
43268
4 5 1 0
43269
5 6 1 0
43270
6 7 1 0
43271
7 2 1 0
43272
7 8 1 0
43273
8 9 1 0
43274
9 10 2 0
43275
9 11 1 0
43276
11 12 1 0
43277
12 13 2 0
43278
13 14 1 0
43279
14 15 2 0
43280
15 16 1 0
43281
16 17 2 0
43282
17 12 1 0
43283
M END
43284
> <ID> (949)
43285
1199
43286
43287
> <NAME> (949)
43288
Siduron
43289
43290
> <SOL> (949)
43291
-4.11
43292
43293
> <SOL_classification> (949)
43294
(A) low
43295
43296
> <smiles> (949)
43297
CC1CCCCC1NC(=O)Nc2ccccc2
43298
43299
$$$$
43300
Karbutilate
43301
RDKit 2D
43302
43303
20 20 0 0 0 0 0 0 0 0999 V2000
43304
3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43305
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43306
4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43307
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43308
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43309
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43310
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43311
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43312
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43313
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43314
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43315
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43316
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43317
-1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43318
-3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43319
-3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43320
-4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43321
-3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43322
-2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43323
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43324
1 2 1 0
43325
2 3 1 0
43326
2 4 1 0
43327
4 5 2 0
43328
4 6 1 0
43329
6 7 1 0
43330
7 8 2 0
43331
8 9 1 0
43332
9 10 2 0
43333
10 11 1 0
43334
11 12 1 0
43335
12 13 1 0
43336
13 14 2 0
43337
13 15 1 0
43338
15 16 1 0
43339
16 17 1 0
43340
16 18 1 0
43341
16 19 1 0
43342
11 20 2 0
43343
20 7 1 0
43344
M END
43345
> <ID> (950)
43346
1200
43347
43348
> <NAME> (950)
43349
Karbutilate
43350
43351
> <SOL> (950)
43352
-2.93
43353
43354
> <SOL_classification> (950)
43355
(B) medium
43356
43357
> <smiles> (950)
43358
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
43359
43360
$$$$
43361
Bensulide
43362
RDKit 2D
43363
43364
23 23 0 0 0 0 0 0 0 0999 V2000
43365
7.5411 -10.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43366
6.5019 -9.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43367
5.4628 -10.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43368
6.5009 -8.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43369
5.2012 -7.5037 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
43370
6.2402 -6.9034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43371
3.9017 -8.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43372
2.6013 -7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43373
1.5622 -8.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43374
2.6005 -6.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43375
5.2002 -6.0029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43376
3.9005 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43377
3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43378
2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43379
2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43380
3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43381
3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43382
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43383
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43384
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43385
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43386
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43387
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43388
1 2 1 0
43389
2 3 1 0
43390
2 4 1 0
43391
4 5 1 0
43392
5 6 2 0
43393
5 7 1 0
43394
7 8 1 0
43395
8 9 1 0
43396
8 10 1 0
43397
5 11 1 0
43398
11 12 1 0
43399
12 13 1 0
43400
13 14 1 0
43401
14 15 1 0
43402
15 16 2 0
43403
15 17 2 0
43404
15 18 1 0
43405
18 19 2 0
43406
19 20 1 0
43407
20 21 2 0
43408
21 22 1 0
43409
22 23 2 0
43410
23 18 1 0
43411
M END
43412
> <ID> (951)
43413
1201
43414
43415
> <NAME> (951)
43416
Bensulide
43417
43418
> <SOL> (951)
43419
-4.2
43420
43421
> <SOL_classification> (951)
43422
(A) low
43423
43424
> <smiles> (951)
43425
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
43426
43427
$$$$
43428
Myristyl_Alcohol
43429
RDKit 2D
43430
43431
15 14 0 0 0 0 0 0 0 0999 V2000
43432
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43433
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43434
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43435
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43436
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43437
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43438
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43439
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43440
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43441
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43442
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43443
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43444
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43445
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43446
17.9393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43447
1 2 1 0
43448
1 3 1 0
43449
3 4 1 0
43450
4 5 1 0
43451
5 6 1 0
43452
6 7 1 0
43453
7 8 1 0
43454
8 9 1 0
43455
9 10 1 0
43456
10 11 1 0
43457
11 12 1 0
43458
12 13 1 0
43459
13 14 1 0
43460
14 15 1 0
43461
M END
43462
> <ID> (952)
43463
1202
43464
43465
> <NAME> (952)
43466
Myristyl_Alcohol
43467
43468
> <SOL> (952)
43469
-6.05
43470
43471
> <SOL_classification> (952)
43472
(A) low
43473
43474
> <smiles> (952)
43475
C(O)CCCCCCCCCCCCC
43476
43477
$$$$
43478
Chlorflurecol-methyl
43479
RDKit 2D
43480
43481
18 20 0 0 0 0 0 0 0 0999 V2000
43482
-3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43483
-3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43484
-2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43485
-1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43486
1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43487
2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43488
3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43489
3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43490
4.7737 -1.2093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
43491
2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43492
1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43493
0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43494
-1.0534 -1.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43495
0.9791 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43496
2.1609 -2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43497
0.5685 -3.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43498
-1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43499
-2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43500
1 2 2 0
43501
2 3 1 0
43502
3 4 2 0
43503
4 5 1 0
43504
5 6 2 0
43505
6 7 1 0
43506
7 8 2 0
43507
8 9 1 0
43508
8 10 1 0
43509
10 11 2 0
43510
11 5 1 0
43511
11 12 1 0
43512
12 13 1 0
43513
12 14 1 0
43514
14 15 2 0
43515
14 16 1 0
43516
12 17 1 0
43517
17 4 1 0
43518
17 18 2 0
43519
18 1 1 0
43520
M END
43521
> <ID> (953)
43522
1204
43523
43524
> <NAME> (953)
43525
Chlorflurecol-methyl
43526
43527
> <SOL> (953)
43528
-4.18
43529
43530
> <SOL_classification> (953)
43531
(A) low
43532
43533
> <smiles> (953)
43534
c1ccc2c3ccc(Cl)cc3C(O)(C(=O)O)c2c1
43535
43536
$$$$
43537
Liothyronine
43538
RDKit 2D
43539
43540
23 24 0 0 0 0 0 0 0 0999 V2000
43541
1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43542
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43543
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43544
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43545
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43546
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43547
0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
43548
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43549
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43550
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43551
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43552
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43553
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43554
-7.5291 -1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43555
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43556
-5.1862 -2.7091 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
43557
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43558
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43559
-2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
43560
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43561
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43562
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43563
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43564
1 2 1 0
43565
2 3 1 0
43566
3 4 1 0
43567
4 5 2 0
43568
5 6 1 0
43569
6 7 1 0
43570
6 8 2 0
43571
8 9 1 0
43572
9 10 1 0
43573
10 11 2 0
43574
11 12 1 0
43575
12 13 2 0
43576
13 14 1 0
43577
13 15 1 0
43578
15 16 1 0
43579
15 17 2 0
43580
17 10 1 0
43581
8 18 1 0
43582
18 19 1 0
43583
18 20 2 0
43584
20 4 1 0
43585
2 21 1 0
43586
21 22 1 0
43587
21 23 2 0
43588
M END
43589
> <ID> (954)
43590
1205
43591
43592
> <NAME> (954)
43593
Liothyronine
43594
43595
> <SOL> (954)
43596
-5.22
43597
43598
> <SOL_classification> (954)
43599
(A) low
43600
43601
> <smiles> (954)
43602
NC(Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(O)=O
43603
43604
$$$$
43605
Metiazinic_Acid
43606
RDKit 2D
43607
43608
19 21 0 0 0 0 0 0 0 0999 V2000
43609
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43610
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43611
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43612
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43613
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43614
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43615
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43616
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43617
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43618
5.1950 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43619
5.1928 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43620
6.2308 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43621
4.1526 3.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43622
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43623
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43624
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43625
0.0037 2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43626
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43627
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43628
1 2 2 0
43629
2 3 1 0
43630
3 4 2 0
43631
4 5 1 0
43632
5 6 1 0
43633
6 7 2 0
43634
7 8 1 0
43635
8 9 2 0
43636
9 10 1 0
43637
10 11 1 0
43638
11 12 2 0
43639
11 13 1 0
43640
9 14 1 0
43641
14 15 2 0
43642
15 6 1 0
43643
15 16 1 0
43644
16 17 1 0
43645
16 18 1 0
43646
18 4 1 0
43647
18 19 2 0
43648
19 1 1 0
43649
M END
43650
> <ID> (955)
43651
1206
43652
43653
> <NAME> (955)
43654
Metiazinic_Acid
43655
43656
> <SOL> (955)
43657
-3.94
43658
43659
> <SOL_classification> (955)
43660
(A) low
43661
43662
> <smiles> (955)
43663
c1ccc2Sc3ccc(CC(=O)O)cc3N(C)c2c1
43664
43665
$$$$
43666
Piroxicam
43667
RDKit 2D
43668
43669
23 25 0 0 0 0 0 0 0 0999 V2000
43670
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43671
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43672
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43673
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43674
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43675
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43676
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43677
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43678
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43679
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43680
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43681
-1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43682
-0.2414 2.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43683
-2.3479 2.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43684
-3.9091 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43685
-4.9494 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43686
-3.9067 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43687
-5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43688
-5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43689
-6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43690
-7.8028 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43691
-7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43692
-6.5041 -3.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43693
1 2 1 0
43694
2 3 1 0
43695
3 4 2 3
43696
4 5 1 0
43697
4 6 1 0
43698
6 7 2 0
43699
7 8 1 0
43700
8 9 2 0
43701
9 10 1 0
43702
10 11 2 0
43703
11 6 1 0
43704
11 12 1 0
43705
12 2 1 0
43706
12 13 2 0
43707
12 14 2 0
43708
3 15 1 0
43709
15 16 2 0
43710
15 17 1 0
43711
17 18 1 0
43712
18 19 2 0
43713
19 20 1 0
43714
20 21 2 0
43715
21 22 1 0
43716
22 23 2 0
43717
23 18 1 0
43718
M END
43719
> <ID> (956)
43720
1207
43721
43722
> <NAME> (956)
43723
Piroxicam
43724
43725
> <SOL> (956)
43726
-4.16
43727
43728
> <SOL_classification> (956)
43729
(A) low
43730
43731
> <smiles> (956)
43732
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3
43733
43734
$$$$
43735
Xipamide
43736
RDKit 2D
43737
43738
23 24 0 0 0 0 0 0 0 0999 V2000
43739
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43740
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43741
2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43742
3.6384 0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43743
2.5984 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43744
3.6377 2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43745
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43746
0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
43747
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43748
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43749
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43750
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43751
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43752
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43753
1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43754
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43755
2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43756
3.6453 -5.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43757
2.6061 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43758
1.3071 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43759
0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43760
0.0080 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43761
-1.0313 -5.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43762
1 2 2 0
43763
2 3 1 0
43764
3 4 2 0
43765
3 5 2 0
43766
3 6 1 0
43767
2 7 1 0
43768
7 8 1 0
43769
7 9 2 0
43770
9 10 1 0
43771
10 11 1 0
43772
10 12 2 0
43773
12 1 1 0
43774
12 13 1 0
43775
13 14 2 0
43776
13 15 1 0
43777
15 16 1 0
43778
16 17 2 0
43779
17 18 1 0
43780
17 19 1 0
43781
19 20 2 0
43782
20 21 1 0
43783
21 22 2 0
43784
22 16 1 0
43785
22 23 1 0
43786
M END
43787
> <ID> (957)
43788
1209
43789
43790
> <NAME> (957)
43791
Xipamide
43792
43793
> <SOL> (957)
43794
-3.79
43795
43796
> <SOL_classification> (957)
43797
(A) low
43798
43799
> <smiles> (957)
43800
c1c(S(=O)(=O)N)c(Cl)cc(O)c1C(=O)Nc2c(C)cccc2C
43801
43802
$$$$
43803
Mefenamic_Acid
43804
RDKit 2D
43805
43806
18 19 0 0 0 0 0 0 0 0999 V2000
43807
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43808
2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43809
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43810
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43811
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43812
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43813
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43814
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43815
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43816
-0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43817
-1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43818
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43819
-0.2720 -5.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43820
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43821
-2.6149 -7.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43822
-3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43823
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43824
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43825
1 2 1 0
43826
2 3 2 0
43827
2 4 1 0
43828
4 5 2 0
43829
5 6 1 0
43830
6 7 2 0
43831
7 8 1 0
43832
8 9 2 0
43833
9 4 1 0
43834
9 10 1 0
43835
10 11 1 0
43836
11 12 2 0
43837
12 13 1 0
43838
12 14 1 0
43839
14 15 1 0
43840
14 16 2 0
43841
16 17 1 0
43842
17 18 2 0
43843
18 11 1 0
43844
M END
43845
> <ID> (958)
43846
1210
43847
43848
> <NAME> (958)
43849
Mefenamic_Acid
43850
43851
> <SOL> (958)
43852
-3.78
43853
43854
> <SOL_classification> (958)
43855
(A) low
43856
43857
> <smiles> (958)
43858
OC(=O)c1ccccc1Nc2c(C)c(C)ccc2
43859
43860
$$$$
43861
Ancymidol
43862
RDKit 2D
43863
43864
19 21 0 0 0 0 0 0 0 0999 V2000
43865
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43866
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43867
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43868
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43869
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43870
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43871
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43872
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43873
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43874
-3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43875
-2.5986 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43876
-3.3484 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43877
-1.8484 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43878
-2.5998 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43879
-3.8993 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43880
-3.9002 5.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43881
-2.6017 6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43882
-1.3022 5.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43883
-1.3012 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43884
1 2 1 0
43885
2 3 1 0
43886
3 4 2 0
43887
4 5 1 0
43888
5 6 2 0
43889
6 7 1 0
43890
7 8 2 0
43891
8 3 1 0
43892
6 9 1 0
43893
9 10 1 0
43894
9 11 1 0
43895
11 12 1 0
43896
12 13 1 0
43897
13 11 1 0
43898
9 14 1 0
43899
14 15 2 0
43900
15 16 1 0
43901
16 17 2 0
43902
17 18 1 0
43903
18 19 2 0
43904
19 14 1 0
43905
M END
43906
> <ID> (959)
43907
1211
43908
43909
> <NAME> (959)
43910
Ancymidol
43911
43912
> <SOL> (959)
43913
-2.6
43914
43915
> <SOL_classification> (959)
43916
(B) medium
43917
43918
> <smiles> (959)
43919
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3
43920
43921
$$$$
43922
Osthole
43923
RDKit 2D
43924
43925
18 19 0 0 0 0 0 0 0 0999 V2000
43926
-4.9506 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43927
-3.9122 1.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43928
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43929
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43930
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43931
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43932
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43933
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43934
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43935
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43936
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43937
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43938
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43939
-1.2907 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43940
-2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43941
-2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43942
-3.6177 5.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43943
-1.5395 5.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43944
1 2 1 0
43945
2 3 1 0
43946
3 4 2 0
43947
4 5 1 0
43948
5 6 2 0
43949
6 7 1 0
43950
7 8 2 3
43951
8 9 1 0
43952
9 10 2 0
43953
9 11 1 0
43954
11 12 1 0
43955
12 6 1 0
43956
12 13 2 0
43957
13 3 1 0
43958
13 14 1 0
43959
14 15 1 0
43960
15 16 2 3
43961
16 17 1 0
43962
16 18 1 0
43963
M END
43964
> <ID> (960)
43965
1212
43966
43967
> <NAME> (960)
43968
Osthole
43969
43970
> <SOL> (960)
43971
-4.31
43972
43973
> <SOL_classification> (960)
43974
(A) low
43975
43976
> <smiles> (960)
43977
COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
43978
43979
$$$$
43980
Santonin
43981
RDKit 2D
43982
43983
18 20 0 0 0 0 0 0 0 0999 V2000
43984
3.0542 3.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43985
2.4601 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43986
0.9547 2.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43987
0.6426 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43988
-0.6609 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43989
-0.6609 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43990
-1.9460 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43991
-3.2678 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43992
-3.2678 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43993
-4.3053 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43994
0.6426 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43995
1.9460 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43996
-0.6574 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43997
-1.9460 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43998
-1.9387 2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43999
1.9460 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44000
3.0843 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44001
4.2579 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44002
1 2 2 0
44003
2 3 1 0
44004
3 4 1 0
44005
4 5 1 0
44006
5 6 1 0
44007
6 7 1 0
44008
7 8 2 3
44009
8 9 1 0
44010
9 10 2 0
44011
6 11 1 0
44012
11 12 1 0
44013
6 13 1 0
44014
5 14 2 3
44015
14 9 1 0
44016
14 15 1 0
44017
4 16 1 0
44018
16 12 1 0
44019
2 17 1 0
44020
17 16 1 0
44021
17 18 1 0
44022
M END
44023
> <ID> (961)
44024
1214
44025
44026
> <NAME> (961)
44027
Santonin
44028
44029
> <SOL> (961)
44030
-3.09
44031
44032
> <SOL_classification> (961)
44033
(A) low
44034
44035
> <smiles> (961)
44036
O=C(OC(C(C(C=CC1=O)(CC2)C)=C1C)C23)C3C
44037
44038
$$$$
44039
Acetohexamide
44040
RDKit 2D
44041
44042
22 23 0 0 0 0 0 0 0 0999 V2000
44043
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44044
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44045
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44046
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44047
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44048
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44049
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44050
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44051
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44052
3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44053
3.8912 -5.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44054
2.8529 -4.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44055
2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44056
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44057
5.1863 -7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44058
6.4838 -8.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44059
7.7844 -7.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44060
7.7875 -6.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44061
9.0842 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44062
10.1238 -7.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44063
9.0838 -9.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44064
6.4900 -5.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44065
1 2 2 0
44066
2 3 1 0
44067
3 4 1 0
44068
4 5 1 0
44069
5 6 1 0
44070
6 7 1 0
44071
7 8 1 0
44072
4 9 1 0
44073
9 8 1 0
44074
2 10 1 0
44075
10 11 1 0
44076
11 12 2 0
44077
11 13 2 0
44078
11 14 1 0
44079
14 15 2 0
44080
15 16 1 0
44081
16 17 2 0
44082
17 18 1 0
44083
17 19 1 0
44084
19 20 2 0
44085
19 21 1 0
44086
14 22 1 0
44087
22 18 2 0
44088
M END
44089
> <ID> (962)
44090
1215
44091
44092
> <NAME> (962)
44093
Acetohexamide
44094
44095
> <SOL> (962)
44096
-2.06
44097
44098
> <SOL_classification> (962)
44099
(B) medium
44100
44101
> <smiles> (962)
44102
O=C(NC(CCCC1)C1)NS(=O)(=O)c(ccc(c2)C(=O)C)c2
44103
44104
$$$$
44105
Meperidine
44106
RDKit 2D
44107
44108
18 19 0 0 0 0 0 0 0 0999 V2000
44109
3.8632 3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44110
3.8627 2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44111
2.5631 1.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44112
2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44113
3.6017 -0.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44114
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44115
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44116
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44117
-1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44118
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44119
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44120
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44121
1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44122
2.5430 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44123
2.5063 -4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44124
1.1893 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44125
-0.0910 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44126
-0.0543 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44127
1 2 1 0
44128
2 3 1 0
44129
3 4 1 0
44130
4 5 2 0
44131
4 6 1 0
44132
6 7 1 0
44133
7 8 1 0
44134
8 9 1 0
44135
9 10 1 0
44136
9 11 1 0
44137
11 12 1 0
44138
12 6 1 0
44139
6 13 1 0
44140
13 14 2 0
44141
14 15 1 0
44142
15 16 2 0
44143
16 17 1 0
44144
17 18 2 0
44145
18 13 1 0
44146
M END
44147
> <ID> (963)
44148
1216
44149
44150
> <NAME> (963)
44151
Meperidine
44152
44153
> <SOL> (963)
44154
-1.89
44155
44156
> <SOL_classification> (963)
44157
(B) medium
44158
44159
> <smiles> (963)
44160
CCOC(=O)C1(CCN(C)CC1)c2ccccc2
44161
44162
$$$$
44163
Metalaxyl
44164
RDKit 2D
44165
44166
20 20 0 0 0 0 0 0 0 0999 V2000
44167
4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44168
3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44169
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44170
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44171
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44172
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44173
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44174
3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44175
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44176
5.1931 -2.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44177
6.4998 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44178
7.5371 -1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44179
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44180
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44181
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44182
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44183
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44184
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44185
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44186
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44187
1 2 1 0
44188
2 3 1 0
44189
3 4 1 0
44190
4 5 2 0
44191
4 6 1 0
44192
6 7 1 0
44193
7 8 1 0
44194
7 9 1 0
44195
9 10 2 0
44196
9 11 1 0
44197
11 12 1 0
44198
6 13 1 0
44199
13 14 2 0
44200
14 15 1 0
44201
14 16 1 0
44202
16 17 2 0
44203
17 18 1 0
44204
18 19 2 0
44205
19 13 1 0
44206
19 20 1 0
44207
M END
44208
> <ID> (964)
44209
1217
44210
44211
> <NAME> (964)
44212
Metalaxyl
44213
44214
> <SOL> (964)
44215
-1.6
44216
44217
> <SOL_classification> (964)
44218
(B) medium
44219
44220
> <smiles> (964)
44221
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
44222
44223
$$$$
44224
d,l-Mepivacaine
44225
RDKit 2D
44226
44227
18 19 0 0 0 0 0 0 0 0999 V2000
44228
1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44229
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44230
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44231
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44232
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44233
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44234
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44235
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44236
2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44237
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44238
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44239
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44240
3.8934 -5.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44241
5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44242
6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44243
6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44244
2.8542 -5.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44245
5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44246
1 2 2 0
44247
2 3 1 0
44248
3 4 1 0
44249
4 5 2 0
44250
5 6 1 0
44251
6 7 2 0
44252
7 8 1 0
44253
5 9 1 0
44254
4 10 1 0
44255
10 8 2 0
44256
10 11 1 0
44257
2 12 1 0
44258
12 13 1 0
44259
13 14 1 0
44260
14 15 1 0
44261
15 16 1 0
44262
13 17 1 0
44263
12 18 1 0
44264
18 16 1 0
44265
M END
44266
> <ID> (965)
44267
1219
44268
44269
> <NAME> (965)
44270
d,l-Mepivacaine
44271
44272
> <SOL> (965)
44273
-1.55
44274
44275
> <SOL_classification> (965)
44276
(B) medium
44277
44278
> <smiles> (965)
44279
O=C(Nc(c(ccc1)C)c1C)C(N(CCC2)C)C2
44280
44281
$$$$
44282
Parethoxycaine
44283
RDKit 2D
44284
44285
19 19 0 0 0 0 0 0 0 0999 V2000
44286
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44287
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44288
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44289
-0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44290
-1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44291
-1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44292
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44293
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44294
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44295
0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44296
-1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44297
1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44298
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44299
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44300
2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44301
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44302
3.9142 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44303
1.3140 -8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44304
1.3178 -9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44305
1 2 2 0
44306
2 3 1 0
44307
3 4 1 0
44308
4 5 1 0
44309
5 6 1 0
44310
3 7 2 0
44311
7 8 1 0
44312
8 9 2 0
44313
9 1 1 0
44314
9 10 1 0
44315
10 11 2 0
44316
10 12 1 0
44317
12 13 1 0
44318
13 14 1 0
44319
14 15 1 0
44320
15 16 1 0
44321
16 17 1 0
44322
15 18 1 0
44323
18 19 1 0
44324
M END
44325
> <ID> (966)
44326
1220
44327
44328
> <NAME> (966)
44329
Parethoxycaine
44330
44331
> <SOL> (966)
44332
-2.71
44333
44334
> <SOL_classification> (966)
44335
(B) medium
44336
44337
> <smiles> (966)
44338
c1cc(OCC)ccc1C(=O)OCCN(CC)CC
44339
44340
$$$$
44341
Sparteine
44342
RDKit 2D
44343
44344
17 20 0 0 0 0 0 0 0 0999 V2000
44345
-3.5779 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44346
-2.5194 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44347
-1.1032 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44348
-0.7305 1.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44349
0.6858 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44350
1.6697 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44351
0.4174 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44352
1.6697 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44353
3.1754 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44354
3.5332 -2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44355
2.4598 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44356
1.0287 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44357
0.6858 -1.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44358
-0.7305 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44359
-1.6846 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44360
-1.6846 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44361
-3.1903 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44362
1 2 1 0
44363
2 3 1 0
44364
3 4 1 0
44365
4 5 1 0
44366
5 6 1 0
44367
6 7 1 0
44368
6 8 1 0
44369
8 9 1 0
44370
9 10 1 0
44371
10 11 1 0
44372
11 12 1 0
44373
12 13 1 0
44374
13 8 1 0
44375
13 14 1 0
44376
14 15 1 0
44377
15 7 1 0
44378
15 16 1 0
44379
16 4 1 0
44380
16 17 1 0
44381
17 1 1 0
44382
M END
44383
> <ID> (967)
44384
1221
44385
44386
> <NAME> (967)
44387
Sparteine
44388
44389
> <SOL> (967)
44390
-1.89
44391
44392
> <SOL_classification> (967)
44393
(B) medium
44394
44395
> <smiles> (967)
44396
C1CCN2CC(C3)C4CCCCN4CC3C2C1
44397
44398
$$$$
44399
Pentadecanoic_Acid
44400
RDKit 2D
44401
44402
17 16 0 0 0 0 0 0 0 0999 V2000
44403
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44404
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44405
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44406
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44407
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44408
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44409
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44410
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44411
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44412
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44413
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44414
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44415
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44416
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44417
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44418
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44419
19.2393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44420
1 2 2 0
44421
2 3 1 0
44422
2 4 1 0
44423
4 5 1 0
44424
5 6 1 0
44425
6 7 1 0
44426
7 8 1 0
44427
8 9 1 0
44428
9 10 1 0
44429
10 11 1 0
44430
11 12 1 0
44431
12 13 1 0
44432
13 14 1 0
44433
14 15 1 0
44434
15 16 1 0
44435
16 17 1 0
44436
M END
44437
> <ID> (968)
44438
1222
44439
44440
> <NAME> (968)
44441
Pentadecanoic_Acid
44442
44443
> <SOL> (968)
44444
-4.31
44445
44446
> <SOL_classification> (968)
44447
(A) low
44448
44449
> <smiles> (968)
44450
O=C(O)CCCCCCCCCCCCCC
44451
44452
$$$$
44453
Metolazone
44454
RDKit 2D
44455
44456
24 26 0 0 0 0 0 0 0 0999 V2000
44457
-3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44458
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44459
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44460
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44461
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44462
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44463
3.6321 1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
44464
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44465
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44466
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44467
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44468
-1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44469
-2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44470
-3.9086 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44471
-3.8985 -3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44472
-5.1925 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44473
-6.4965 -3.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44474
-6.5065 -1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44475
-5.2125 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44476
-5.2206 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44477
3.8926 -1.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44478
3.8923 -2.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44479
4.9322 -0.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44480
4.9316 -2.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44481
1 2 1 0
44482
2 3 1 0
44483
3 4 1 0
44484
4 5 2 0
44485
5 6 1 0
44486
6 7 1 0
44487
6 8 2 0
44488
8 9 1 0
44489
9 10 2 0
44490
10 4 1 0
44491
10 11 1 0
44492
11 12 2 0
44493
11 13 1 0
44494
13 2 1 0
44495
13 14 1 0
44496
14 15 2 0
44497
15 16 1 0
44498
16 17 2 0
44499
17 18 1 0
44500
18 19 2 0
44501
19 14 1 0
44502
19 20 1 0
44503
8 21 1 0
44504
21 22 1 0
44505
21 23 2 0
44506
21 24 2 0
44507
M END
44508
> <ID> (969)
44509
1224
44510
44511
> <NAME> (969)
44512
Metolazone
44513
44514
> <SOL> (969)
44515
-3.78
44516
44517
> <SOL_classification> (969)
44518
(A) low
44519
44520
> <smiles> (969)
44521
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
44522
44523
$$$$
44524
Difenoxuron
44525
RDKit 2D
44526
44527
21 22 0 0 0 0 0 0 0 0999 V2000
44528
2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44529
2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44530
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44531
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44532
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44533
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44534
-2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44535
-3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44536
-5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44537
-6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44538
-6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44539
-7.7876 -1.5212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44540
-7.7802 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44541
-6.7379 -3.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44542
-9.0758 -3.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44543
-9.0700 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44544
-10.1182 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44545
-5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44546
-3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44547
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44548
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44549
1 2 1 0
44550
2 3 1 0
44551
3 4 2 0
44552
4 5 1 0
44553
5 6 2 0
44554
6 7 1 0
44555
7 8 1 0
44556
8 9 2 0
44557
9 10 1 0
44558
10 11 2 0
44559
11 12 1 0
44560
12 13 1 0
44561
13 14 2 0
44562
13 15 1 0
44563
15 16 1 0
44564
15 17 1 0
44565
11 18 1 0
44566
18 19 2 0
44567
19 8 1 0
44568
6 20 1 0
44569
20 21 2 0
44570
21 3 1 0
44571
M END
44572
> <ID> (970)
44573
1225
44574
44575
> <NAME> (970)
44576
Difenoxuron
44577
44578
> <SOL> (970)
44579
-4.16
44580
44581
> <SOL_classification> (970)
44582
(A) low
44583
44584
> <smiles> (970)
44585
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
44586
44587
$$$$
44588
Butacarb
44589
RDKit 2D
44590
44591
19 19 0 0 0 0 0 0 0 0999 V2000
44592
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44593
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44594
2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44595
3.6384 0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44596
2.5984 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44597
3.6377 2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44598
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44599
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44600
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44601
-2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44602
-3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44603
-3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44604
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44605
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44606
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44607
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44608
2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44609
1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44610
2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44611
1 2 2 0
44612
2 3 1 0
44613
3 4 1 0
44614
3 5 1 0
44615
3 6 1 0
44616
2 7 1 0
44617
7 8 2 0
44618
8 9 1 0
44619
9 10 1 0
44620
9 11 1 0
44621
9 12 1 0
44622
8 13 1 0
44623
13 14 2 0
44624
14 1 1 0
44625
14 15 1 0
44626
15 16 1 0
44627
16 17 2 0
44628
16 18 1 0
44629
18 19 1 0
44630
M END
44631
> <ID> (971)
44632
1226
44633
44634
> <NAME> (971)
44635
Butacarb
44636
44637
> <SOL> (971)
44638
-4.24
44639
44640
> <SOL_classification> (971)
44641
(A) low
44642
44643
> <smiles> (971)
44644
c1c(C(C)(C)C)cc(C(C)(C)C)cc1OC(=O)NC
44645
44646
$$$$
44647
Cetyl_Alcohol
44648
RDKit 2D
44649
44650
17 16 0 0 0 0 0 0 0 0999 V2000
44651
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44652
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44653
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44654
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44655
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44656
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44657
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44658
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44659
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44660
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44661
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44662
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44663
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44664
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44665
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44666
19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44667
20.5393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44668
1 2 1 0
44669
2 3 1 0
44670
3 4 1 0
44671
4 5 1 0
44672
5 6 1 0
44673
6 7 1 0
44674
7 8 1 0
44675
8 9 1 0
44676
9 10 1 0
44677
10 11 1 0
44678
11 12 1 0
44679
12 13 1 0
44680
13 14 1 0
44681
14 15 1 0
44682
15 16 1 0
44683
16 17 1 0
44684
M END
44685
> <ID> (972)
44686
1227
44687
44688
> <NAME> (972)
44689
Cetyl_Alcohol
44690
44691
> <SOL> (972)
44692
-7.26
44693
44694
> <SOL_classification> (972)
44695
(A) low
44696
44697
> <smiles> (972)
44698
OCCCCCCCCCCCCCCCC
44699
44700
$$$$
44701
Bromopropylate
44702
RDKit 2D
44703
44704
22 23 0 0 0 0 0 0 0 0999 V2000
44705
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44706
1.5601 -2.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44707
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44708
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44709
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44710
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44711
-2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
44712
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44713
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44714
3.8990 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44715
5.1977 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44716
6.4971 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44717
6.4979 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44718
7.5374 1.3474 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
44719
5.1992 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44720
3.8998 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44721
2.6015 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44722
1.5631 -3.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44723
3.9021 -3.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44724
3.9048 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44725
4.9447 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44726
2.8664 -5.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44727
1 2 1 0
44728
1 3 1 0
44729
3 4 2 0
44730
4 5 1 0
44731
5 6 2 0
44732
6 7 1 0
44733
6 8 1 0
44734
8 9 2 0
44735
9 3 1 0
44736
1 10 1 0
44737
10 11 2 0
44738
11 12 1 0
44739
12 13 2 0
44740
13 14 1 0
44741
13 15 1 0
44742
15 16 2 0
44743
16 10 1 0
44744
1 17 1 0
44745
17 18 2 0
44746
17 19 1 0
44747
19 20 1 0
44748
20 21 1 0
44749
20 22 1 0
44750
M END
44751
> <ID> (973)
44752
1229
44753
44754
> <NAME> (973)
44755
Bromopropylate
44756
44757
> <SOL> (973)
44758
-4.93
44759
44760
> <SOL_classification> (973)
44761
(A) low
44762
44763
> <smiles> (973)
44764
C(O)(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C
44765
44766
$$$$
44767
Chloropropylate
44768
RDKit 2D
44769
44770
22 23 0 0 0 0 0 0 0 0999 V2000
44771
4.9447 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44772
3.9048 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44773
2.8664 -5.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44774
3.9021 -3.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44775
2.6015 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44776
1.5631 -3.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44777
2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44778
1.5601 -2.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44779
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44780
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44781
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44782
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44783
-2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
44784
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44785
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44786
3.8990 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44787
5.1977 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44788
6.4971 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44789
6.4979 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44790
7.5374 1.3474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
44791
5.1992 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44792
3.8998 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44793
1 2 1 0
44794
2 3 1 0
44795
2 4 1 0
44796
4 5 1 0
44797
5 6 2 0
44798
5 7 1 0
44799
7 8 1 0
44800
7 9 1 0
44801
9 10 2 0
44802
10 11 1 0
44803
11 12 2 0
44804
12 13 1 0
44805
12 14 1 0
44806
14 15 2 0
44807
15 9 1 0
44808
7 16 1 0
44809
16 17 2 0
44810
17 18 1 0
44811
18 19 2 0
44812
19 20 1 0
44813
19 21 1 0
44814
21 22 2 0
44815
22 16 1 0
44816
M END
44817
> <ID> (974)
44818
1230
44819
44820
> <NAME> (974)
44821
Chloropropylate
44822
44823
> <SOL> (974)
44824
-4.53
44825
44826
> <SOL_classification> (974)
44827
(A) low
44828
44829
> <smiles> (974)
44830
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2
44831
44832
$$$$
44833
Triflupromazine
44834
RDKit 2D
44835
44836
24 26 0 0 0 0 0 0 0 0999 V2000
44837
2.6443 7.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44838
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44839
3.6692 5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44840
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44841
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44842
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44843
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44844
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44845
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44846
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44847
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44848
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44849
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44850
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44851
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44852
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44853
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44854
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44855
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44856
6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
44857
5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
44858
6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
44859
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44860
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44861
1 2 1 0
44862
2 3 1 0
44863
2 4 1 0
44864
4 5 1 0
44865
5 6 1 0
44866
6 7 1 0
44867
7 8 1 0
44868
8 9 2 0
44869
9 10 1 0
44870
10 11 2 0
44871
11 12 1 0
44872
12 13 2 0
44873
13 8 1 0
44874
13 14 1 0
44875
14 15 1 0
44876
15 16 2 0
44877
16 17 1 0
44878
17 18 2 0
44879
18 19 1 0
44880
19 20 1 0
44881
19 21 1 0
44882
19 22 1 0
44883
18 23 1 0
44884
23 24 2 0
44885
24 7 1 0
44886
24 15 1 0
44887
M END
44888
> <ID> (975)
44889
1231
44890
44891
> <NAME> (975)
44892
Triflupromazine
44893
44894
> <SOL> (975)
44895
-5.3
44896
44897
> <SOL_classification> (975)
44898
(A) low
44899
44900
> <smiles> (975)
44901
CN(C)CCCN2c1ccccc1Sc3ccc(C(F)(F)F)cc23
44902
44903
$$$$
44904
Piperine
44905
RDKit 2D
44906
44907
21 23 0 0 0 0 0 0 0 0999 V2000
44908
-7.2775 5.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44909
-6.2413 5.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44910
-6.2494 7.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44911
-7.5509 8.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44912
-7.5559 9.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44913
-6.2593 10.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44914
-4.9578 9.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44915
-4.9528 8.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44916
-4.9380 5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44917
-4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44918
-3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44919
-3.6187 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44920
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44921
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44922
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44923
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44924
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44925
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44926
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44927
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44928
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44929
1 2 2 0
44930
2 3 1 0
44931
3 4 1 0
44932
4 5 1 0
44933
5 6 1 0
44934
6 7 1 0
44935
3 8 1 0
44936
8 7 1 0
44937
2 9 1 0
44938
9 10 2 3
44939
10 11 1 0
44940
11 12 2 3
44941
12 13 1 0
44942
13 14 2 0
44943
14 15 1 0
44944
15 16 2 0
44945
16 17 1 0
44946
17 18 1 0
44947
18 19 1 0
44948
16 20 1 0
44949
20 19 1 0
44950
13 21 1 0
44951
21 20 2 0
44952
M END
44953
> <ID> (976)
44954
1232
44955
44956
> <NAME> (976)
44957
Piperine
44958
44959
> <SOL> (976)
44960
-3.46
44961
44962
> <SOL_classification> (976)
44963
(A) low
44964
44965
> <smiles> (976)
44966
O=C(N(CCCC1)C1)C=CC=Cc(ccc(OCO2)c23)c3
44967
44968
$$$$
44969
Napropamide
44970
RDKit 2D
44971
44972
20 21 0 0 0 0 0 0 0 0999 V2000
44973
-4.9082 8.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44974
-3.8717 7.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44975
-3.8775 6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44976
-5.1820 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44977
-6.2178 5.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44978
-2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44979
-1.5395 5.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44980
-2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44981
-3.6288 3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44982
-1.2907 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44983
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44984
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44985
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44986
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44987
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44988
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44989
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44990
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44991
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44992
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44993
1 2 1 0
44994
2 3 1 0
44995
3 4 1 0
44996
4 5 1 0
44997
3 6 1 0
44998
6 7 2 0
44999
6 8 1 0
45000
8 9 1 0
45001
8 10 1 0
45002
10 11 1 0
45003
11 12 2 0
45004
12 13 1 0
45005
13 14 2 0
45006
14 15 1 0
45007
15 16 2 0
45008
16 17 1 0
45009
17 18 2 0
45010
18 19 1 0
45011
19 20 2 0
45012
20 11 1 0
45013
20 15 1 0
45014
M END
45015
> <ID> (977)
45016
1234
45017
45018
> <NAME> (977)
45019
Napropamide
45020
45021
> <SOL> (977)
45022
-3.57
45023
45024
> <SOL_classification> (977)
45025
(A) low
45026
45027
> <smiles> (977)
45028
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
45029
45030
$$$$
45031
Scopolamine
45032
RDKit 2D
45033
45034
22 25 0 0 0 0 0 0 0 0999 V2000
45035
-2.5769 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45036
-3.7271 2.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45037
-2.7365 3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45038
-1.3935 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45039
-1.0913 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45040
-1.9978 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45041
-3.4585 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45042
-4.4154 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45043
-5.4059 2.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45044
-4.0796 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45045
0.3789 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45046
0.8613 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45047
0.0698 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45048
2.3331 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45049
3.3207 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45050
2.9337 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45051
2.8155 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45052
4.2861 -2.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45053
4.7653 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45054
3.7740 -4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45055
2.3034 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45056
1.8242 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45057
1 2 1 0
45058
2 3 1 0
45059
3 4 1 0
45060
4 5 1 0
45061
5 6 1 0
45062
6 7 1 0
45063
7 2 1 0
45064
7 8 1 0
45065
8 9 1 0
45066
9 10 1 0
45067
10 3 1 0
45068
10 8 1 0
45069
5 11 1 0
45070
11 12 1 0
45071
12 13 2 0
45072
12 14 1 0
45073
14 15 1 0
45074
15 16 1 0
45075
14 17 1 0
45076
17 18 2 0
45077
18 19 1 0
45078
19 20 2 0
45079
20 21 1 0
45080
21 22 2 0
45081
22 17 1 0
45082
M END
45083
> <ID> (978)
45084
1235
45085
45086
> <NAME> (978)
45087
Scopolamine
45088
45089
> <SOL> (978)
45090
-0.48
45091
45092
> <SOL_classification> (978)
45093
(C) high
45094
45095
> <smiles> (978)
45096
CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4
45097
45098
$$$$
45099
Hyoscyamine
45100
RDKit 2D
45101
45102
21 23 0 0 0 0 0 0 0 0999 V2000
45103
-0.8449 -1.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45104
-1.4451 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45105
-0.6945 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45106
0.8105 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45107
1.6078 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45108
3.2023 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45109
3.9597 0.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45110
3.1624 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45111
2.2057 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45112
5.1597 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45113
2.2057 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45114
1.5812 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45115
-2.9459 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45116
-3.6965 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45117
-5.1965 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45118
-5.9441 -2.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45119
-5.1916 -4.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45120
-3.6916 -4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45121
-2.9441 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45122
-3.6939 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45123
-3.0926 2.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45124
1 2 2 0
45125
2 3 1 0
45126
3 4 1 0
45127
4 5 1 0
45128
5 6 1 0
45129
6 7 1 0
45130
7 8 1 0
45131
8 9 1 0
45132
7 10 1 0
45133
6 11 1 0
45134
11 9 1 0
45135
4 12 1 0
45136
12 8 1 0
45137
2 13 1 0
45138
13 14 1 0
45139
14 15 2 0
45140
15 16 1 0
45141
16 17 2 0
45142
17 18 1 0
45143
14 19 1 0
45144
19 18 2 0
45145
13 20 1 0
45146
20 21 1 0
45147
M END
45148
> <ID> (979)
45149
1236
45150
45151
> <NAME> (979)
45152
Hyoscyamine
45153
45154
> <SOL> (979)
45155
-1.91
45156
45157
> <SOL_classification> (979)
45158
(B) medium
45159
45160
> <smiles> (979)
45161
O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO
45162
45163
$$$$
45164
Butachlor
45165
RDKit 2D
45166
45167
21 21 0 0 0 0 0 0 0 0999 V2000
45168
6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45169
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45170
5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45171
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45172
3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45173
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45174
2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45175
3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45176
3.9040 0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45177
5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45178
6.2387 -0.9161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
45179
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45180
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45181
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45182
2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45183
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45184
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45185
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45186
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45187
-0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45188
-1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45189
1 2 1 0
45190
2 3 1 0
45191
3 4 1 0
45192
4 5 1 0
45193
5 6 1 0
45194
6 7 1 0
45195
7 8 1 0
45196
8 9 2 0
45197
8 10 1 0
45198
10 11 1 0
45199
7 12 1 0
45200
12 13 2 0
45201
13 14 1 0
45202
14 15 1 0
45203
13 16 1 0
45204
16 17 2 0
45205
17 18 1 0
45206
18 19 2 0
45207
19 12 1 0
45208
19 20 1 0
45209
20 21 1 0
45210
M END
45211
> <ID> (980)
45212
1237
45213
45214
> <NAME> (980)
45215
Butachlor
45216
45217
> <SOL> (980)
45218
-4.19
45219
45220
> <SOL_classification> (980)
45221
(A) low
45222
45223
> <smiles> (980)
45224
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
45225
45226
$$$$
45227
Equilenin
45228
RDKit 2D
45229
45230
20 23 0 0 0 0 0 0 0 0999 V2000
45231
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45232
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45233
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45234
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45235
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45236
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45237
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45238
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45239
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45240
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45241
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45242
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45243
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45244
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45245
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45246
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45247
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45248
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45249
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45250
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45251
1 2 2 0
45252
2 3 1 0
45253
2 4 1 0
45254
4 5 2 0
45255
5 6 1 0
45256
6 7 2 0
45257
7 8 1 0
45258
8 9 1 0
45259
9 10 1 0
45260
10 11 1 0
45261
11 12 1 0
45262
12 13 2 0
45263
12 14 1 0
45264
14 9 1 0
45265
14 15 1 0
45266
14 16 1 0
45267
16 17 1 0
45268
17 18 1 0
45269
18 8 2 0
45270
18 19 1 0
45271
19 5 1 0
45272
19 20 2 0
45273
20 1 1 0
45274
M END
45275
> <ID> (981)
45276
1238
45277
45278
> <NAME> (981)
45279
Equilenin
45280
45281
> <SOL> (981)
45282
-5.24
45283
45284
> <SOL_classification> (981)
45285
(A) low
45286
45287
> <smiles> (981)
45288
c1c(O)cc2ccc3C4CCC(=O)C4(C)CCc3c2c1
45289
45290
$$$$
45291
Equilin
45292
RDKit 2D
45293
45294
20 23 0 0 0 0 0 0 0 0999 V2000
45295
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45296
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45297
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45298
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45299
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45300
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45301
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45302
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45303
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45304
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45305
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45306
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45307
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45308
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45309
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45310
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45311
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45312
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45313
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45314
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45315
1 2 2 0
45316
2 3 1 0
45317
2 4 1 0
45318
4 5 2 0
45319
5 6 1 0
45320
6 7 1 0
45321
7 8 2 3
45322
8 9 1 0
45323
9 10 1 0
45324
10 11 1 0
45325
11 12 1 0
45326
12 13 2 0
45327
12 14 1 0
45328
14 9 1 0
45329
14 15 1 0
45330
14 16 1 0
45331
16 17 1 0
45332
17 18 1 0
45333
18 8 1 0
45334
18 19 1 0
45335
19 5 1 0
45336
19 20 2 0
45337
20 1 1 0
45338
M END
45339
> <ID> (982)
45340
1239
45341
45342
> <NAME> (982)
45343
Equilin
45344
45345
> <SOL> (982)
45346
-5.28
45347
45348
> <SOL_classification> (982)
45349
(A) low
45350
45351
> <smiles> (982)
45352
c1c(O)cc2CC=C3C4CCC(=O)C4(C)CCC3c2c1
45353
45354
$$$$
45355
Thebainone_A
45356
RDKit 2D
45357
45358
22 25 0 0 0 0 0 0 0 0999 V2000
45359
-0.3833 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45360
-1.6426 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45361
-2.9396 3.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45362
-2.9440 4.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45363
-1.6426 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45364
-2.6835 0.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45365
-0.3833 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45366
-0.3833 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45367
0.9308 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45368
-1.6426 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45369
-1.6791 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45370
-2.7266 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45371
-0.4015 -3.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45372
0.8213 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45373
0.8213 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45374
2.0441 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45375
3.4312 -1.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45376
3.9737 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45377
3.7597 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45378
2.0441 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45379
0.8213 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45380
0.8213 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45381
1 2 2 0
45382
2 3 1 0
45383
3 4 1 0
45384
2 5 1 0
45385
5 6 1 0
45386
5 7 2 0
45387
7 8 1 0
45388
8 9 1 0
45389
8 10 1 0
45390
10 11 1 0
45391
11 12 2 0
45392
11 13 1 0
45393
13 14 2 3
45394
14 15 1 0
45395
15 8 1 0
45396
15 16 1 0
45397
16 17 1 0
45398
17 18 1 0
45399
17 19 1 0
45400
19 9 1 0
45401
16 20 1 0
45402
20 21 1 0
45403
21 7 1 0
45404
21 22 2 0
45405
22 1 1 0
45406
M END
45407
> <ID> (983)
45408
1240
45409
45410
> <NAME> (983)
45411
Thebainone_A
45412
45413
> <SOL> (983)
45414
-1.87
45415
45416
> <SOL_classification> (983)
45417
(B) medium
45418
45419
> <smiles> (983)
45420
c1c(OC)c(O)c2C3(C4)CC(=O)C=CC3C(N(C)C4)Cc2c1
45421
45422
$$$$
45423
Desipramine
45424
RDKit 2D
45425
45426
20 22 0 0 0 0 0 0 0 0999 V2000
45427
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45428
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45429
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45430
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45431
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45432
0.8722 -1.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45433
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45434
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45435
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45436
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45437
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45438
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45439
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45440
0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45441
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45442
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45443
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45444
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45445
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45446
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45447
1 2 1 0
45448
2 3 1 0
45449
3 4 1 0
45450
4 5 1 0
45451
5 6 1 0
45452
6 7 1 0
45453
7 8 2 0
45454
8 9 1 0
45455
9 10 2 0
45456
10 11 1 0
45457
11 12 2 0
45458
12 7 1 0
45459
12 13 1 0
45460
13 14 1 0
45461
14 15 1 0
45462
15 16 2 0
45463
16 17 1 0
45464
17 18 2 0
45465
18 19 1 0
45466
19 20 2 0
45467
20 6 1 0
45468
20 15 1 0
45469
M END
45470
> <ID> (984)
45471
1241
45472
45473
> <NAME> (984)
45474
Desipramine
45475
45476
> <SOL> (984)
45477
-3.66
45478
45479
> <SOL_classification> (984)
45480
(A) low
45481
45482
> <smiles> (984)
45483
CNCCCN2c1ccccc1CCc3ccccc23
45484
45485
$$$$
45486
alpha-Estradiol
45487
RDKit 2D
45488
45489
20 23 0 0 0 0 0 0 0 0999 V2000
45490
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45491
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45492
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45493
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45494
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45495
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45496
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45497
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45498
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45499
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45500
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45501
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45502
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45503
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45504
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45505
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45506
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45507
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45508
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45509
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45510
1 2 2 0
45511
2 3 1 0
45512
2 4 1 0
45513
4 5 2 0
45514
5 6 1 0
45515
6 7 1 0
45516
7 8 1 0
45517
8 9 1 0
45518
9 10 1 0
45519
10 11 1 0
45520
11 12 1 0
45521
12 13 1 0
45522
12 14 1 0
45523
14 9 1 0
45524
14 15 1 0
45525
14 16 1 0
45526
16 17 1 0
45527
17 18 1 0
45528
18 8 1 0
45529
18 19 1 0
45530
19 5 1 0
45531
19 20 2 0
45532
20 1 1 0
45533
M END
45534
> <ID> (985)
45535
1243
45536
45537
> <NAME> (985)
45538
alpha-Estradiol
45539
45540
> <SOL> (985)
45541
-4.84
45542
45543
> <SOL_classification> (985)
45544
(A) low
45545
45546
> <smiles> (985)
45547
c1c(O)cc2CCC3C4CCC(O)C4(C)CCC3c2c1
45548
45549
$$$$
45550
Cyhexatin
45551
RDKit 2D
45552
45553
20 22 0 0 0 0 0 0 0 0999 V2000
45554
3.1871 -2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45555
2.7771 -1.0106 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0
45556
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45557
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45558
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45559
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45560
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45561
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45562
3.7425 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45563
5.2196 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45564
6.1845 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45565
5.6723 2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45566
4.1953 2.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45567
3.2304 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45568
1.8122 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45569
2.3250 -3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45570
1.3607 -4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45571
-0.1165 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45572
-0.6293 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45573
0.3351 -1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45574
1 2 1 0
45575
2 3 1 0
45576
3 4 1 0
45577
4 5 1 0
45578
5 6 1 0
45579
6 7 1 0
45580
7 8 1 0
45581
8 3 1 0
45582
2 9 1 0
45583
9 10 1 0
45584
10 11 1 0
45585
11 12 1 0
45586
12 13 1 0
45587
13 14 1 0
45588
14 9 1 0
45589
2 15 1 0
45590
15 16 1 0
45591
16 17 1 0
45592
17 18 1 0
45593
18 19 1 0
45594
19 20 1 0
45595
20 15 1 0
45596
M END
45597
> <ID> (986)
45598
1244
45599
45600
> <NAME> (986)
45601
Cyhexatin
45602
45603
> <SOL> (986)
45604
-5.59
45605
45606
> <SOL_classification> (986)
45607
(A) low
45608
45609
> <smiles> (986)
45610
O[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3
45611
45612
$$$$
45613
Stearic_Acid
45614
RDKit 2D
45615
45616
20 19 0 0 0 0 0 0 0 0999 V2000
45617
0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45618
1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45619
1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45620
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45621
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45622
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45623
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45624
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45625
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45626
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45627
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45628
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45629
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45630
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45631
16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45632
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45633
19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45634
20.7998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45635
22.0998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45636
23.1393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45637
1 2 2 0
45638
2 3 1 0
45639
2 4 1 0
45640
4 5 1 0
45641
5 6 1 0
45642
6 7 1 0
45643
7 8 1 0
45644
8 9 1 0
45645
9 10 1 0
45646
10 11 1 0
45647
11 12 1 0
45648
12 13 1 0
45649
13 14 1 0
45650
14 15 1 0
45651
15 16 1 0
45652
16 17 1 0
45653
17 18 1 0
45654
18 19 1 0
45655
19 20 1 0
45656
M END
45657
> <ID> (987)
45658
1245
45659
45660
> <NAME> (987)
45661
Stearic_Acid
45662
45663
> <SOL> (987)
45664
-5.68
45665
45666
> <SOL_classification> (987)
45667
(A) low
45668
45669
> <smiles> (987)
45670
O=C(O)CCCCCCCCCCCCCCCCC
45671
45672
$$$$
45673
Warfarin
45674
RDKit 2D
45675
45676
23 25 0 0 0 0 0 0 0 0999 V2000
45677
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45678
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45679
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45680
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45681
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45682
1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45683
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45684
3.8948 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45685
3.9000 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45686
2.6034 -3.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45687
2.6085 -5.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45688
3.9101 -5.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45689
5.2066 -5.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45690
5.2015 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45691
5.1937 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45692
6.4948 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45693
7.5334 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45694
6.4966 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45695
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45696
3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45697
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45698
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45699
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45700
1 2 2 0
45701
2 3 1 0
45702
3 4 2 0
45703
4 5 1 0
45704
5 6 1 0
45705
5 7 2 3
45706
7 8 1 0
45707
8 9 1 0
45708
9 10 2 0
45709
10 11 1 0
45710
11 12 2 0
45711
12 13 1 0
45712
13 14 2 0
45713
14 9 1 0
45714
8 15 1 0
45715
15 16 1 0
45716
16 17 2 0
45717
16 18 1 0
45718
7 19 1 0
45719
19 20 2 0
45720
19 21 1 0
45721
21 22 1 0
45722
22 4 1 0
45723
22 23 2 0
45724
23 1 1 0
45725
M END
45726
> <ID> (988)
45727
1246
45728
45729
> <NAME> (988)
45730
Warfarin
45731
45732
> <SOL> (988)
45733
-3.89
45734
45735
> <SOL_classification> (988)
45736
(A) low
45737
45738
> <smiles> (988)
45739
c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1
45740
45741
$$$$
45742
Kebuzone
45743
RDKit 2D
45744
45745
24 26 0 0 0 0 0 0 0 0999 V2000
45746
9.3071 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45747
8.8153 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45748
9.5177 -3.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45749
7.3221 -3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45750
6.4437 -1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45751
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45752
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45753
4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45754
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45755
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45756
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45757
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45758
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45759
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45760
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45761
2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45762
1.6115 -3.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45763
0.1606 -3.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45764
-0.8791 -4.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45765
-0.4625 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45766
0.9937 -6.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45767
2.0333 -5.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45768
4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45769
4.6873 -4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45770
1 2 1 0
45771
2 3 2 0
45772
2 4 1 0
45773
4 5 1 0
45774
5 6 1 0
45775
6 7 1 0
45776
7 8 2 0
45777
7 9 1 0
45778
9 10 1 0
45779
10 11 2 0
45780
11 12 1 0
45781
12 13 2 0
45782
13 14 1 0
45783
14 15 2 0
45784
15 10 1 0
45785
9 16 1 0
45786
16 17 1 0
45787
17 18 2 0
45788
18 19 1 0
45789
19 20 2 0
45790
20 21 1 0
45791
21 22 2 0
45792
22 17 1 0
45793
16 23 1 0
45794
23 6 1 0
45795
23 24 2 0
45796
M END
45797
> <ID> (989)
45798
1248
45799
45800
> <NAME> (989)
45801
Kebuzone
45802
45803
> <SOL> (989)
45804
-3.27
45805
45806
> <SOL_classification> (989)
45807
(A) low
45808
45809
> <smiles> (989)
45810
CC(=O)CCC1C(=O)N(c2ccccc2)N(c3ccccc3)C1=O
45811
45812
$$$$
45813
Cinchonidine
45814
RDKit 2D
45815
45816
22 25 0 0 0 0 0 0 0 0999 V2000
45817
-0.2489 -3.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45818
-1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45819
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45820
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45821
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45822
-1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45823
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45824
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45825
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45826
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45827
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45828
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45829
-2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45830
-2.5808 -5.2644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45831
-3.8791 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45832
-3.9340 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45833
-5.2300 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45834
-5.1941 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45835
-6.4766 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45836
-6.4395 -7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45837
-3.8268 -5.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45838
-3.9484 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45839
1 2 1 0
45840
2 3 1 0
45841
3 4 2 0
45842
4 5 1 0
45843
5 6 2 0
45844
6 7 1 0
45845
5 8 1 0
45846
8 9 2 0
45847
9 10 1 0
45848
4 11 1 0
45849
11 10 2 0
45850
3 12 1 0
45851
12 7 2 0
45852
2 13 1 0
45853
13 14 1 0
45854
14 15 1 0
45855
15 16 1 0
45856
16 17 1 0
45857
17 18 1 0
45858
18 19 1 0
45859
19 20 2 0
45860
14 21 1 0
45861
21 18 1 0
45862
13 22 1 0
45863
22 17 1 0
45864
M END
45865
> <ID> (990)
45866
1249
45867
45868
> <NAME> (990)
45869
Cinchonidine
45870
45871
> <SOL> (990)
45872
-3.07
45873
45874
> <SOL_classification> (990)
45875
(A) low
45876
45877
> <smiles> (990)
45878
OC(c(c(c(nc1)ccc2)c2)c1)C(N(CCC3C4C=C)C4)C3
45879
45880
$$$$
45881
Mepazine
45882
RDKit 2D
45883
45884
22 25 0 0 0 0 0 0 0 0999 V2000
45885
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45886
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45887
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45888
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45889
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45890
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45891
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45892
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45893
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45894
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45895
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45896
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45897
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45898
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45899
-1.2869 5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45900
-2.5840 6.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45901
-2.5811 7.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45902
-3.8849 5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45903
-3.8887 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45904
-2.5915 3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45905
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45906
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45907
1 2 2 0
45908
2 3 1 0
45909
3 4 2 0
45910
4 5 1 0
45911
5 6 1 0
45912
6 7 2 0
45913
7 8 1 0
45914
8 9 2 0
45915
9 10 1 0
45916
10 11 2 0
45917
11 6 1 0
45918
11 12 1 0
45919
12 13 1 0
45920
13 14 1 0
45921
14 15 1 0
45922
15 16 1 0
45923
16 17 1 0
45924
16 18 1 0
45925
18 19 1 0
45926
19 20 1 0
45927
20 14 1 0
45928
12 21 1 0
45929
21 4 1 0
45930
21 22 2 0
45931
22 1 1 0
45932
M END
45933
> <ID> (991)
45934
1251
45935
45936
> <NAME> (991)
45937
Mepazine
45938
45939
> <SOL> (991)
45940
-4.74
45941
45942
> <SOL_classification> (991)
45943
(A) low
45944
45945
> <smiles> (991)
45946
c1ccc2Sc3ccccc3N(CC4CN(C)CCC4)c2c1
45947
45948
$$$$
45949
Amitraz
45950
RDKit 2D
45951
45952
22 23 0 0 0 0 0 0 0 0999 V2000
45953
5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45954
5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45955
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45956
2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45957
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45958
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45959
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45960
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45961
-2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45962
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45963
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45964
0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45965
6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45966
7.8003 -1.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45967
9.0990 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45968
9.0939 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45969
10.3903 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45970
11.6919 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45971
12.7291 1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45972
11.6971 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45973
10.4007 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45974
10.4049 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45975
1 2 1 0
45976
2 3 1 0
45977
3 4 2 3
45978
4 5 1 0
45979
5 6 2 0
45980
6 7 1 0
45981
7 8 2 0
45982
8 9 1 0
45983
8 10 1 0
45984
10 11 2 0
45985
11 5 1 0
45986
11 12 1 0
45987
2 13 1 0
45988
13 14 2 3
45989
14 15 1 0
45990
15 16 2 0
45991
16 17 1 0
45992
17 18 2 0
45993
18 19 1 0
45994
18 20 1 0
45995
20 21 2 0
45996
21 15 1 0
45997
21 22 1 0
45998
M END
45999
> <ID> (992)
46000
1252
46001
46002
> <NAME> (992)
46003
Amitraz
46004
46005
> <SOL> (992)
46006
-5.47
46007
46008
> <SOL_classification> (992)
46009
(A) low
46010
46011
> <smiles> (992)
46012
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
46013
46014
$$$$
46015
Methotrimeprazine
46016
RDKit 2D
46017
46018
23 25 0 0 0 0 0 0 0 0999 V2000
46019
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46020
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46021
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46022
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46023
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46024
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46025
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46026
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46027
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46028
5.1950 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46029
5.1933 2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46030
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46031
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46032
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46033
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46034
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46035
-2.3323 3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46036
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46037
-2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46038
-2.5762 7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46039
-3.6227 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46040
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46041
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46042
1 2 2 0
46043
2 3 1 0
46044
3 4 2 0
46045
4 5 1 0
46046
5 6 1 0
46047
6 7 2 0
46048
7 8 1 0
46049
8 9 2 0
46050
9 10 1 0
46051
10 11 1 0
46052
9 12 1 0
46053
12 13 2 0
46054
13 6 1 0
46055
13 14 1 0
46056
14 15 1 0
46057
15 16 1 0
46058
16 17 1 0
46059
16 18 1 0
46060
18 19 1 0
46061
19 20 1 0
46062
19 21 1 0
46063
14 22 1 0
46064
22 4 1 0
46065
22 23 2 0
46066
23 1 1 0
46067
M END
46068
> <ID> (993)
46069
1254
46070
46071
> <NAME> (993)
46072
Methotrimeprazine
46073
46074
> <SOL> (993)
46075
-4.22
46076
46077
> <SOL_classification> (993)
46078
(A) low
46079
46080
> <smiles> (993)
46081
c1ccc2Sc3ccc(OC)cc3N(CC(C)CN(C)C)c2c1
46082
46083
$$$$
46084
Adrenosterone
46085
RDKit 2D
46086
46087
22 25 0 0 0 0 0 0 0 0999 V2000
46088
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46089
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46090
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46091
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46092
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46093
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46094
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46095
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46096
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46097
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46098
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46099
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46100
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46101
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46102
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46103
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46104
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46105
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46106
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46107
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46108
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46109
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46110
1 2 1 0
46111
2 3 2 0
46112
2 4 1 0
46113
4 5 2 3
46114
5 6 1 0
46115
6 7 1 0
46116
7 8 1 0
46117
8 9 1 0
46118
9 10 1 0
46119
10 11 1 0
46120
11 12 1 0
46121
12 13 2 0
46122
12 14 1 0
46123
14 9 1 0
46124
14 15 1 0
46125
14 16 1 0
46126
16 17 1 0
46127
17 18 2 0
46128
17 19 1 0
46129
19 8 1 0
46130
19 20 1 0
46131
20 5 1 0
46132
20 21 1 0
46133
20 22 1 0
46134
22 1 1 0
46135
M END
46136
> <ID> (994)
46137
1255
46138
46139
> <NAME> (994)
46140
Adrenosterone
46141
46142
> <SOL> (994)
46143
-3.48
46144
46145
> <SOL_classification> (994)
46146
(A) low
46147
46148
> <smiles> (994)
46149
C1C(=O)C=C2CCC3C4CCC(=O)C4(C)CC(=O)C3C2(C)C1
46150
46151
$$$$
46152
Prasterone
46153
RDKit 2D
46154
46155
21 24 0 0 0 0 0 0 0 0999 V2000
46156
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46157
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46158
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46159
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46160
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46161
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46162
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46163
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46164
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46165
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46166
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46167
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46168
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46169
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46170
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46171
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46172
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46173
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46174
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46175
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46176
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46177
1 2 1 0
46178
2 3 1 0
46179
2 4 1 0
46180
4 5 1 0
46181
5 6 2 3
46182
6 7 1 0
46183
7 8 1 0
46184
8 9 1 0
46185
9 10 1 0
46186
10 11 1 0
46187
11 12 1 0
46188
12 13 2 0
46189
12 14 1 0
46190
14 9 1 0
46191
14 15 1 0
46192
14 16 1 0
46193
16 17 1 0
46194
17 18 1 0
46195
18 8 1 0
46196
18 19 1 0
46197
19 5 1 0
46198
19 20 1 0
46199
19 21 1 0
46200
21 1 1 0
46201
M END
46202
> <ID> (995)
46203
1256
46204
46205
> <NAME> (995)
46206
Prasterone
46207
46208
> <SOL> (995)
46209
-4.12
46210
46211
> <SOL_classification> (995)
46212
(A) low
46213
46214
> <smiles> (995)
46215
C1C(O)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
46216
46217
$$$$
46218
Androstane-17-one
46219
RDKit 2D
46220
46221
20 23 0 0 0 0 0 0 0 0999 V2000
46222
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46223
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46224
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46225
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46226
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46227
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46228
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46229
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46230
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46231
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46232
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46233
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46234
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46235
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46236
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46237
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46238
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46239
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46240
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46241
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46242
1 2 2 0
46243
2 3 1 0
46244
3 4 1 0
46245
4 5 1 0
46246
5 6 1 0
46247
6 7 1 0
46248
7 8 1 0
46249
8 9 1 0
46250
9 10 1 0
46251
10 5 1 0
46252
10 11 1 0
46253
11 12 1 0
46254
12 3 1 0
46255
9 13 1 0
46256
9 14 1 0
46257
14 15 1 0
46258
15 16 1 0
46259
16 17 1 0
46260
17 8 1 0
46261
4 18 1 0
46262
18 19 1 0
46263
19 2 1 0
46264
3 20 1 0
46265
M END
46266
> <ID> (996)
46267
1257
46268
46269
> <NAME> (996)
46270
Androstane-17-one
46271
46272
> <SOL> (996)
46273
-6.7
46274
46275
> <SOL_classification> (996)
46276
(A) low
46277
46278
> <smiles> (996)
46279
O=C1C2(C(C3CCC4C(C3CC2)(C)CCCC4)CC1)C
46280
46281
$$$$
46282
Androsterone
46283
RDKit 2D
46284
46285
21 24 0 0 0 0 0 0 0 0999 V2000
46286
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46287
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46288
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46289
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46290
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46291
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46292
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46293
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46294
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46295
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46296
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46297
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46298
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46299
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46300
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46301
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46302
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46303
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46304
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46305
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46306
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46307
1 2 1 0
46308
2 3 1 0
46309
2 4 1 0
46310
4 5 1 0
46311
5 6 1 0
46312
6 7 1 0
46313
7 8 1 0
46314
8 9 1 0
46315
9 10 1 0
46316
10 11 1 0
46317
11 12 1 0
46318
12 13 2 0
46319
12 14 1 0
46320
14 9 1 0
46321
14 15 1 0
46322
14 16 1 0
46323
16 17 1 0
46324
17 18 1 0
46325
18 8 1 0
46326
18 19 1 0
46327
19 5 1 0
46328
19 20 1 0
46329
19 21 1 0
46330
21 1 1 0
46331
M END
46332
> <ID> (997)
46333
1259
46334
46335
> <NAME> (997)
46336
Androsterone
46337
46338
> <SOL> (997)
46339
-4.4
46340
46341
> <SOL_classification> (997)
46342
(A) low
46343
46344
> <smiles> (997)
46345
C1C(O)CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
46346
46347
$$$$
46348
Hydroxyisoandrosterone
46349
RDKit 2D
46350
46351
22 25 0 0 0 0 0 0 0 0999 V2000
46352
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46353
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46354
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46355
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46356
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46357
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46358
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46359
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46360
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46361
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46362
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46363
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46364
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46365
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46366
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46367
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46368
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46369
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46370
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46371
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46372
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46373
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46374
1 2 1 0
46375
2 3 1 0
46376
2 4 1 0
46377
4 5 1 0
46378
5 6 1 0
46379
6 7 1 0
46380
7 8 1 0
46381
8 9 1 0
46382
9 10 1 0
46383
10 11 1 0
46384
11 12 1 0
46385
12 13 2 0
46386
12 14 1 0
46387
14 9 1 0
46388
14 15 1 0
46389
14 16 1 0
46390
16 17 1 0
46391
17 18 1 0
46392
17 19 1 0
46393
19 8 1 0
46394
19 20 1 0
46395
20 5 1 0
46396
20 21 1 0
46397
20 22 1 0
46398
22 1 1 0
46399
M END
46400
> <ID> (998)
46401
1261
46402
46403
> <NAME> (998)
46404
Hydroxyisoandrosterone
46405
46406
> <SOL> (998)
46407
-3.59
46408
46409
> <SOL_classification> (998)
46410
(A) low
46411
46412
> <smiles> (998)
46413
C1C(O)CC2CCC3C4CCC(=O)C4(C)CC(O)C3C2(C)C1
46414
46415
$$$$
46416
Methoprene
46417
RDKit 2D
46418
46419
22 21 0 0 0 0 0 0 0 0999 V2000
46420
0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46421
1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46422
2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46423
2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46424
1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46425
3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46426
5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46427
6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46428
7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46429
7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46430
9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46431
10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46432
11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46433
12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46434
12.9999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46435
14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46436
15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46437
15.5999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46438
16.8999 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46439
18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46440
19.2393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46441
18.1999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46442
1 2 1 0
46443
2 3 1 0
46444
3 4 1 0
46445
3 5 1 0
46446
3 6 1 0
46447
6 7 1 0
46448
7 8 1 0
46449
8 9 1 0
46450
9 10 1 0
46451
9 11 1 0
46452
11 12 1 0
46453
12 13 2 3
46454
13 14 1 0
46455
14 15 1 0
46456
14 16 2 3
46457
16 17 1 0
46458
17 18 2 0
46459
17 19 1 0
46460
19 20 1 0
46461
20 21 1 0
46462
20 22 1 0
46463
M END
46464
> <ID> (999)
46465
1262
46466
46467
> <NAME> (999)
46468
Methoprene
46469
46470
> <SOL> (999)
46471
-5.19
46472
46473
> <SOL_classification> (999)
46474
(A) low
46475
46476
> <smiles> (999)
46477
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
46478
46479
$$$$
46480
Amitriptyline
46481
RDKit 2D
46482
46483
21 23 0 0 0 0 0 0 0 0999 V2000
46484
-1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46485
-1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46486
-2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46487
-0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46488
-0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46489
0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46490
0.8722 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46491
2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46492
3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46493
4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46494
5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46495
4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46496
2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46497
1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46498
0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46499
-0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46500
-2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46501
-3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46502
-3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46503
-1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46504
-0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46505
1 2 1 0
46506
2 3 1 0
46507
2 4 1 0
46508
4 5 1 0
46509
5 6 1 0
46510
6 7 2 3
46511
7 8 1 0
46512
8 9 2 0
46513
9 10 1 0
46514
10 11 2 0
46515
11 12 1 0
46516
12 13 2 0
46517
13 8 1 0
46518
13 14 1 0
46519
14 15 1 0
46520
15 16 1 0
46521
16 17 2 0
46522
17 18 1 0
46523
18 19 2 0
46524
19 20 1 0
46525
20 21 2 0
46526
21 7 1 0
46527
21 16 1 0
46528
M END
46529
> <ID> (1000)
46530
1263
46531
46532
> <NAME> (1000)
46533
Amitriptyline
46534
46535
> <SOL> (1000)
46536
-4.46
46537
46538
> <SOL_classification> (1000)
46539
(A) low
46540
46541
> <smiles> (1000)
46542
CN(C)CCC=C2c1ccccc1CCc3ccccc23
46543
46544
$$$$
46545
Quinidine
46546
RDKit 2D
46547
46548
24 27 0 0 0 0 0 0 0 0999 V2000
46549
-3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46550
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46551
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46552
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46553
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46554
1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46555
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46556
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46557
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46558
1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46559
0.2613 3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46560
2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46561
2.6031 5.2567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46562
3.9023 5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46563
3.9469 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46564
5.2434 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46565
5.2161 5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46566
6.5033 6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46567
6.4733 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46568
3.8533 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46569
3.9572 2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46570
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46571
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46572
-3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46573
1 2 1 0
46574
2 3 2 0
46575
3 4 1 0
46576
4 5 2 0
46577
5 6 1 0
46578
6 7 2 0
46579
7 8 1 0
46580
8 9 2 0
46581
9 10 1 0
46582
10 11 1 0
46583
10 12 1 0
46584
12 13 1 0
46585
13 14 1 0
46586
14 15 1 0
46587
15 16 1 0
46588
16 17 1 0
46589
17 18 1 0
46590
18 19 2 0
46591
13 20 1 0
46592
20 17 1 0
46593
12 21 1 0
46594
21 16 1 0
46595
5 22 1 0
46596
22 9 1 0
46597
2 23 1 0
46598
23 22 2 0
46599
1 24 1 0
46600
M END
46601
> <ID> (1001)
46602
1265
46603
46604
> <NAME> (1001)
46605
Quinidine
46606
46607
> <SOL> (1001)
46608
-3.37
46609
46610
> <SOL_classification> (1001)
46611
(A) low
46612
46613
> <smiles> (1001)
46614
O(c(ccc(nccc1C(O)C(N(CCC2C3C=C)C3)C2)c14)c4)C
46615
46616
$$$$
46617
Ethinyl_Estradiol
46618
RDKit 2D
46619
46620
22 25 0 0 0 0 0 0 0 0999 V2000
46621
2.2475 3.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46622
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46623
4.5984 3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46624
5.6339 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46625
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46626
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46627
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46628
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46629
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46630
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46631
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46632
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46633
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46634
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46635
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46636
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46637
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46638
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46639
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46640
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46641
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46642
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46643
1 2 1 0
46644
2 3 1 0
46645
3 4 3 0
46646
2 5 1 0
46647
5 6 1 0
46648
6 7 1 0
46649
7 8 1 0
46650
8 9 1 0
46651
9 10 2 0
46652
10 11 1 0
46653
11 12 2 0
46654
12 13 1 0
46655
12 14 1 0
46656
10 15 1 0
46657
9 16 1 0
46658
16 14 2 0
46659
8 17 1 0
46660
7 18 1 0
46661
18 15 1 0
46662
6 19 1 0
46663
5 20 1 0
46664
20 17 1 0
46665
5 21 1 0
46666
2 22 1 0
46667
22 19 1 0
46668
M END
46669
> <ID> (1002)
46670
1267
46671
46672
> <NAME> (1002)
46673
Ethinyl_Estradiol
46674
46675
> <SOL> (1002)
46676
-4.3
46677
46678
> <SOL_classification> (1002)
46679
(A) low
46680
46681
> <smiles> (1002)
46682
OC(C#C)(C(C(C(C(c(c(cc(O)c1)C2)c1)C3)C2)C4)(C3)C)C4
46683
46684
$$$$
46685
Ajmaline
46686
RDKit 2D
46687
46688
24 29 0 0 0 0 0 0 0 0999 V2000
46689
-4.4200 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46690
-4.8400 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46691
-3.9200 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46692
-2.6200 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46693
-1.5800 -1.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46694
-1.5800 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46695
-0.5100 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46696
0.7500 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46697
1.0300 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46698
1.9300 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46699
3.1600 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46700
4.2573 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46701
5.4018 -2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46702
2.7800 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46703
3.6584 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46704
1.6300 0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46705
1.2500 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46706
1.9600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46707
0.0000 1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46708
-0.8900 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46709
-0.6500 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46710
-1.4213 3.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46711
-2.2100 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46712
-3.0900 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46713
1 2 2 0
46714
2 3 1 0
46715
3 4 2 0
46716
4 5 1 0
46717
5 6 1 0
46718
5 7 1 0
46719
7 8 1 0
46720
8 9 1 0
46721
9 10 1 0
46722
10 11 1 0
46723
11 12 1 0
46724
12 13 1 0
46725
11 14 1 0
46726
14 15 1 0
46727
14 16 1 0
46728
16 8 1 0
46729
16 17 1 0
46730
17 18 1 0
46731
18 10 1 0
46732
17 19 1 0
46733
19 20 1 0
46734
20 7 1 0
46735
20 21 1 0
46736
21 18 1 0
46737
21 22 1 0
46738
20 23 1 0
46739
23 4 1 0
46740
23 24 2 0
46741
24 1 1 0
46742
M END
46743
> <ID> (1003)
46744
1268
46745
46746
> <NAME> (1003)
46747
Ajmaline
46748
46749
> <SOL> (1003)
46750
-2.82
46751
46752
> <SOL_classification> (1003)
46753
(B) medium
46754
46755
> <smiles> (1003)
46756
c1ccc2N(C)C3C4CC5C(CC)C(O)N4C(C56)CC3(C6O)c2c1
46757
46758
$$$$
46759
Amygdalin
46760
RDKit 2D
46761
46762
32 34 0 0 0 0 0 0 0 0999 V2000
46763
1.5766 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46764
2.7581 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46765
4.2359 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46766
5.2015 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46767
6.5015 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46768
7.7996 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46769
7.7977 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46770
6.4977 3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46771
5.1996 2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46772
4.7472 -1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46773
6.2247 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46774
7.6871 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46775
8.1970 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46776
8.9486 -2.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46777
7.2303 -4.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46778
5.7537 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46779
5.2438 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46780
4.3032 -3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46781
3.7924 -2.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46782
2.3150 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46783
0.8652 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46784
-0.1015 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46785
-0.4827 -1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46786
0.4083 -4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46787
1.8849 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46788
2.8517 -3.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46789
3.3483 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46790
3.8117 -5.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46791
-0.7677 -3.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46792
1.6701 -0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46793
6.7959 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46794
7.2402 -0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46795
1 2 3 0
46796
2 3 1 0
46797
3 4 1 0
46798
4 5 2 0
46799
5 6 1 0
46800
6 7 2 0
46801
7 8 1 0
46802
8 9 2 0
46803
9 4 1 0
46804
3 10 1 0
46805
10 11 1 0
46806
11 12 1 0
46807
12 13 1 0
46808
13 14 1 0
46809
13 15 1 0
46810
15 16 1 0
46811
16 17 1 0
46812
17 11 1 0
46813
16 18 1 0
46814
18 19 1 0
46815
19 20 1 0
46816
20 21 1 0
46817
21 22 1 0
46818
22 23 1 0
46819
22 24 1 0
46820
24 25 1 0
46821
25 26 1 0
46822
26 20 1 0
46823
25 27 1 0
46824
27 28 1 0
46825
24 29 1 0
46826
21 30 1 0
46827
15 31 1 0
46828
12 32 1 0
46829
M END
46830
> <ID> (1004)
46831
1269
46832
46833
> <NAME> (1004)
46834
Amygdalin
46835
46836
> <SOL> (1004)
46837
-0.77
46838
46839
> <SOL_classification> (1004)
46840
(C) high
46841
46842
> <smiles> (1004)
46843
N#CC(c2ccccc2)OC3(C(C(O)(H)C(C(O3)(COC1(C(C(O)(H)C(C(O1)(CO)H)(O)H)(O)H)H)H)(O)H)(O)H)H
46844
46845
$$$$
46846
Cinmetacin
46847
RDKit 2D
46848
46849
26 28 0 0 0 0 0 0 0 0999 V2000
46850
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46851
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46852
-3.6187 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46853
-3.6251 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46854
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46855
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46856
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46857
2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46858
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46859
4.0330 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46860
4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46861
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46862
3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46863
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46864
2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46865
1.3808 3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46866
3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46867
4.1182 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46868
5.5870 4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46869
6.0571 6.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46870
7.5257 6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46871
8.5244 5.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46872
8.0544 3.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46873
6.5858 3.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46874
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46875
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46876
1 2 2 0
46877
2 3 1 0
46878
3 4 1 0
46879
2 5 1 0
46880
5 6 2 0
46881
6 7 1 0
46882
7 8 1 0
46883
8 9 1 0
46884
9 10 2 0
46885
9 11 1 0
46886
7 12 2 0
46887
12 13 1 0
46888
12 14 1 0
46889
14 15 1 0
46890
15 16 2 0
46891
15 17 1 0
46892
17 18 2 3
46893
18 19 1 0
46894
19 20 2 0
46895
20 21 1 0
46896
21 22 2 0
46897
22 23 1 0
46898
23 24 2 0
46899
24 19 1 0
46900
14 25 1 0
46901
25 6 1 0
46902
25 26 2 0
46903
26 1 1 0
46904
M END
46905
> <ID> (1005)
46906
1271
46907
46908
> <NAME> (1005)
46909
Cinmetacin
46910
46911
> <SOL> (1005)
46912
-5.54
46913
46914
> <SOL_classification> (1005)
46915
(A) low
46916
46917
> <smiles> (1005)
46918
c1c(OC)cc2c(CC(=O)O)c(C)n(C(=O)C=Cc3ccccc3)c2c1
46919
46920
$$$$
46921
Permethrin
46922
RDKit 2D
46923
46924
26 28 0 0 0 0 0 0 0 0999 V2000
46925
5.6761 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46926
4.6369 -6.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46927
4.6673 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46928
3.1369 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46929
1.8310 -7.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46930
0.5467 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46931
-0.5048 -6.9831 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
46932
0.5713 -5.2051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
46933
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46934
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46935
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46936
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46937
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46938
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46939
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46940
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46941
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46942
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46943
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46944
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46945
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46946
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46947
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46948
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46949
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46950
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46951
1 2 1 0
46952
2 3 1 0
46953
2 4 1 0
46954
4 5 1 0
46955
5 6 2 3
46956
6 7 1 0
46957
6 8 1 0
46958
4 9 1 0
46959
9 2 1 0
46960
9 10 1 0
46961
10 11 2 0
46962
10 12 1 0
46963
12 13 1 0
46964
13 14 1 0
46965
14 15 2 0
46966
15 16 1 0
46967
16 17 2 0
46968
17 18 1 0
46969
18 19 1 0
46970
19 20 1 0
46971
20 21 2 0
46972
21 22 1 0
46973
22 23 2 0
46974
23 24 1 0
46975
24 25 2 0
46976
25 20 1 0
46977
18 26 2 0
46978
26 14 1 0
46979
M END
46980
> <ID> (1006)
46981
1272
46982
46983
> <NAME> (1006)
46984
Permethrin
46985
46986
> <SOL> (1006)
46987
-6.29
46988
46989
> <SOL_classification> (1006)
46990
(A) low
46991
46992
> <smiles> (1006)
46993
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc3cccc(Oc2ccccc2)c3
46994
46995
$$$$
46996
Demeclocycline
46997
RDKit 2D
46998
46999
32 35 0 0 0 0 0 0 0 0999 V2000
47000
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47001
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47002
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47003
3.2691 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47004
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47005
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47006
0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47007
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47008
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47009
-1.9070 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47010
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47011
-3.2050 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47012
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47013
-4.5030 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47014
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47015
-7.1046 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47016
-8.1411 -1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47017
-7.1103 -3.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47018
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47019
-6.8436 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47020
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47021
-4.5061 2.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47022
-5.5462 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47023
-3.4679 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47024
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47025
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47026
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47027
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47028
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47029
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47030
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47031
3.2691 2.1935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
47032
1 2 2 0
47033
2 3 1 0
47034
3 4 1 0
47035
3 5 2 0
47036
5 6 1 0
47037
6 7 2 0
47038
6 8 1 0
47039
8 9 2 3
47040
9 10 1 0
47041
9 11 1 0
47042
11 12 1 0
47043
11 13 1 0
47044
13 14 2 0
47045
13 15 1 0
47046
15 16 1 0
47047
16 17 2 0
47048
16 18 1 0
47049
15 19 2 3
47050
19 20 1 0
47051
19 21 1 0
47052
21 22 1 0
47053
22 23 1 0
47054
22 24 1 0
47055
21 25 1 0
47056
25 11 1 0
47057
25 26 1 0
47058
26 27 1 0
47059
27 8 1 0
47060
27 28 1 0
47061
28 29 1 0
47062
28 30 1 0
47063
30 5 1 0
47064
30 31 2 0
47065
31 1 1 0
47066
31 32 1 0
47067
M END
47068
> <ID> (1007)
47069
1273
47070
47071
> <NAME> (1007)
47072
Demeclocycline
47073
47074
> <SOL> (1007)
47075
-2.52
47076
47077
> <SOL_classification> (1007)
47078
(B) medium
47079
47080
> <smiles> (1007)
47081
c1cc(O)c2C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC3C(O)c2c1Cl
47082
47083
$$$$
47084
Pericyazine
47085
RDKit 2D
47086
47087
26 29 0 0 0 0 0 0 0 0999 V2000
47088
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47089
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47090
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47091
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47092
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47093
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47094
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47095
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47096
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47097
5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47098
6.2357 2.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47099
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47100
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47101
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47102
0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47103
-1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47104
-1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47105
-2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47106
-2.5772 7.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47107
-3.8744 8.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47108
-5.1753 7.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47109
-6.2130 8.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47110
-5.1791 6.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47111
-3.8819 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47112
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47113
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47114
1 2 2 0
47115
2 3 1 0
47116
3 4 2 0
47117
4 5 1 0
47118
5 6 1 0
47119
6 7 2 0
47120
7 8 1 0
47121
8 9 2 0
47122
9 10 1 0
47123
10 11 3 0
47124
9 12 1 0
47125
12 13 2 0
47126
13 6 1 0
47127
13 14 1 0
47128
14 15 1 0
47129
15 16 1 0
47130
16 17 1 0
47131
17 18 1 0
47132
18 19 1 0
47133
19 20 1 0
47134
20 21 1 0
47135
21 22 1 0
47136
21 23 1 0
47137
23 24 1 0
47138
24 18 1 0
47139
14 25 1 0
47140
25 4 1 0
47141
25 26 2 0
47142
26 1 1 0
47143
M END
47144
> <ID> (1008)
47145
1274
47146
47147
> <NAME> (1008)
47148
Pericyazine
47149
47150
> <SOL> (1008)
47151
-3.98
47152
47153
> <SOL_classification> (1008)
47154
(A) low
47155
47156
> <smiles> (1008)
47157
c1ccc2Sc3ccc(C(#N))cc3N(CCCN4CCC(O)CC4)c2c1
47158
47159
$$$$
47160
Aldosterone
47161
RDKit 2D
47162
47163
26 30 0 0 0 0 0 0 0 0999 V2000
47164
-5.0000 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47165
-5.0100 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47166
-6.0538 -3.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47167
-3.6800 -3.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47168
-2.3700 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47169
-1.0200 -3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47170
0.2700 -2.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47171
0.2400 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47172
1.4600 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47173
2.8800 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47174
3.8200 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47175
2.9500 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47176
3.7570 2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47177
3.2012 3.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47178
5.2566 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47179
5.8999 3.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47180
1.4900 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47181
1.2900 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47182
2.0877 3.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47183
0.1800 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47184
-1.1200 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47185
-0.8200 2.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47186
-1.1000 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47187
-2.3700 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47188
-2.3065 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47189
-3.6900 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47190
1 2 1 0
47191
2 3 2 0
47192
2 4 1 0
47193
4 5 2 3
47194
5 6 1 0
47195
6 7 1 0
47196
7 8 1 0
47197
8 9 1 0
47198
9 10 1 0
47199
10 11 1 0
47200
11 12 1 0
47201
12 13 1 0
47202
13 14 2 0
47203
13 15 1 0
47204
15 16 1 0
47205
12 17 1 0
47206
17 9 1 0
47207
17 18 1 0
47208
18 19 1 0
47209
17 20 1 0
47210
20 21 1 0
47211
21 22 1 0
47212
22 18 1 0
47213
21 23 1 0
47214
23 8 1 0
47215
23 24 1 0
47216
24 5 1 0
47217
24 25 1 0
47218
24 26 1 0
47219
26 1 1 0
47220
M END
47221
> <ID> (1009)
47222
1276
47223
47224
> <NAME> (1009)
47225
Aldosterone
47226
47227
> <SOL> (1009)
47228
-3.85
47229
47230
> <SOL_classification> (1009)
47231
(A) low
47232
47233
> <smiles> (1009)
47234
C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C5O)CC(O5)C3C2(C)C1
47235
47236
$$$$
47237
5,6-Dehydroisoandrosterone_Acetate
47238
RDKit 2D
47239
47240
24 27 0 0 0 0 0 0 0 0999 V2000
47241
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47242
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47243
-5.4808 -2.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47244
-5.4842 -4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47245
-6.5244 -4.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47246
-4.4461 -4.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47247
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47248
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47249
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47250
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47251
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47252
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47253
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47254
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47255
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47256
3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47257
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47258
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47259
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47260
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47261
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47262
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47263
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47264
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47265
1 2 1 0
47266
2 3 1 0
47267
3 4 1 0
47268
4 5 2 0
47269
4 6 1 0
47270
2 7 1 0
47271
7 8 1 0
47272
8 9 2 3
47273
9 10 1 0
47274
10 11 1 0
47275
11 12 1 0
47276
12 13 1 0
47277
13 14 1 0
47278
14 15 1 0
47279
15 16 2 0
47280
15 17 1 0
47281
17 12 1 0
47282
17 18 1 0
47283
17 19 1 0
47284
19 20 1 0
47285
20 21 1 0
47286
21 11 1 0
47287
21 22 1 0
47288
22 8 1 0
47289
22 23 1 0
47290
22 24 1 0
47291
24 1 1 0
47292
M END
47293
> <ID> (1010)
47294
1277
47295
47296
> <NAME> (1010)
47297
5,6-Dehydroisoandrosterone_Acetate
47298
47299
> <SOL> (1010)
47300
-4.46
47301
47302
> <SOL_classification> (1010)
47303
(A) low
47304
47305
> <smiles> (1010)
47306
C1C(OC(=O)C)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1
47307
47308
$$$$
47309
Cortisone_Acetate
47310
RDKit 2D
47311
47312
29 32 0 0 0 0 0 0 0 0999 V2000
47313
8.5099 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47314
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47315
9.5395 3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47316
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47317
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47318
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47319
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47320
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47321
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47322
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47323
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47324
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47325
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47326
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47327
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47328
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47329
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47330
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47331
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47332
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47333
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47334
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47335
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47336
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47337
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47338
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47339
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47340
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47341
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47342
1 2 1 0
47343
2 3 2 0
47344
2 4 1 0
47345
4 5 1 0
47346
5 6 1 0
47347
6 7 2 0
47348
6 8 1 0
47349
8 9 1 0
47350
8 10 1 0
47351
10 11 1 0
47352
11 12 1 0
47353
12 13 1 0
47354
13 14 1 0
47355
14 15 1 0
47356
15 16 1 0
47357
16 17 2 3
47358
17 18 1 0
47359
18 19 2 0
47360
18 20 1 0
47361
20 21 1 0
47362
21 22 1 0
47363
22 16 1 0
47364
22 23 1 0
47365
22 24 1 0
47366
24 13 1 0
47367
24 25 1 0
47368
25 26 2 0
47369
25 27 1 0
47370
27 28 1 0
47371
28 8 1 0
47372
28 12 1 0
47373
28 29 1 0
47374
M END
47375
> <ID> (1011)
47376
1278
47377
47378
> <NAME> (1011)
47379
Cortisone_Acetate
47380
47381
> <SOL> (1011)
47382
-4
47383
47384
> <SOL_classification> (1011)
47385
(A) low
47386
47387
> <smiles> (1011)
47388
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
47389
47390
$$$$
47391
Pregnenolone
47392
RDKit 2D
47393
47394
23 26 0 0 0 0 0 0 0 0999 V2000
47395
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47396
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47397
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47398
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47399
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47400
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47401
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47402
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47403
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47404
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47405
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47406
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47407
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47408
4.3386 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47409
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47410
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47411
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47412
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47413
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47414
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47415
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47416
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47417
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47418
1 2 1 0
47419
2 3 1 0
47420
2 4 1 0
47421
4 5 1 0
47422
5 6 2 3
47423
6 7 1 0
47424
7 8 1 0
47425
8 9 1 0
47426
9 10 1 0
47427
10 11 1 0
47428
11 12 1 0
47429
12 13 1 0
47430
13 14 2 0
47431
13 15 1 0
47432
12 16 1 0
47433
16 9 1 0
47434
16 17 1 0
47435
16 18 1 0
47436
18 19 1 0
47437
19 20 1 0
47438
20 8 1 0
47439
20 21 1 0
47440
21 5 1 0
47441
21 22 1 0
47442
21 23 1 0
47443
23 1 1 0
47444
M END
47445
> <ID> (1012)
47446
1279
47447
47448
> <NAME> (1012)
47449
Pregnenolone
47450
47451
> <SOL> (1012)
47452
-4.65
47453
47454
> <SOL_classification> (1012)
47455
(A) low
47456
47457
> <smiles> (1012)
47458
C1C(O)CC2=CCC3C4CCC(C(=O)C)C4(C)CCC3C2(C)C1
47459
47460
$$$$
47461
Chlortetracycline
47462
RDKit 2D
47463
47464
33 36 0 0 0 0 0 0 0 0999 V2000
47465
5.8814 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47466
5.8722 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47467
6.9070 0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47468
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47469
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47470
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47471
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47472
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47473
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47474
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47475
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47476
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47477
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47478
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47479
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47480
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47481
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47482
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47483
-2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47484
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47485
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47486
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47487
-4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47488
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47489
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47490
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47491
-4.5030 -3.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
47492
-0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47493
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47494
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47495
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47496
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47497
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47498
1 2 2 0
47499
2 3 1 0
47500
2 4 1 0
47501
4 5 2 3
47502
5 6 1 0
47503
5 7 1 0
47504
7 8 1 0
47505
8 9 1 0
47506
8 10 1 0
47507
7 11 1 0
47508
11 12 1 0
47509
12 13 1 0
47510
12 14 1 0
47511
14 15 1 0
47512
14 16 2 3
47513
16 17 1 0
47514
17 18 1 0
47515
18 19 1 0
47516
18 20 1 0
47517
20 21 2 0
47518
21 22 1 0
47519
22 23 1 0
47520
22 24 2 0
47521
24 25 1 0
47522
20 26 1 0
47523
26 25 2 0
47524
26 27 1 0
47525
18 28 1 0
47526
16 29 1 0
47527
29 21 1 0
47528
29 30 2 0
47529
11 31 1 0
47530
31 17 1 0
47531
4 32 1 0
47532
32 12 1 0
47533
32 33 2 0
47534
M END
47535
> <ID> (1013)
47536
1281
47537
47538
> <NAME> (1013)
47539
Chlortetracycline
47540
47541
> <SOL> (1013)
47542
-2.88
47543
47544
> <SOL_classification> (1013)
47545
(B) medium
47546
47547
> <smiles> (1013)
47548
O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4Cl)C)C3=O)C2)C1=O
47549
47550
$$$$
47551
Noscapine
47552
RDKit 2D
47553
47554
30 34 0 0 0 0 0 0 0 0999 V2000
47555
-0.5342 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47556
-0.9034 -7.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47557
0.1019 -6.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47558
-0.3712 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47559
0.6318 -3.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47560
2.1020 -3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47561
3.3074 -2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47562
4.5235 -3.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47563
4.0684 -5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47564
4.7795 -6.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47565
2.5751 -5.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47566
1.5895 -6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47567
2.0697 -7.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47568
1.2777 -8.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47569
3.3044 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47570
2.0015 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47571
0.9642 -1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47572
1.9954 0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47573
3.2923 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47574
4.6073 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47575
5.8799 1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47576
7.1828 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47577
8.6023 1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47578
9.4819 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47579
8.6121 -1.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47580
7.1889 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47581
5.8920 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47582
5.8832 -2.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47583
5.0145 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47584
4.6134 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47585
1 2 1 0
47586
2 3 1 0
47587
3 4 2 0
47588
4 5 1 0
47589
5 6 2 0
47590
6 7 1 0
47591
7 8 1 0
47592
8 9 1 0
47593
9 10 2 0
47594
9 11 1 0
47595
11 6 1 0
47596
11 12 2 0
47597
12 3 1 0
47598
12 13 1 0
47599
13 14 1 0
47600
7 15 1 0
47601
15 16 1 0
47602
16 17 1 0
47603
16 18 1 0
47604
18 19 1 0
47605
19 20 1 0
47606
20 21 2 0
47607
21 22 1 0
47608
22 23 1 0
47609
23 24 1 0
47610
24 25 1 0
47611
25 26 1 0
47612
26 22 2 0
47613
26 27 1 0
47614
27 28 1 0
47615
28 29 1 0
47616
27 30 2 0
47617
30 15 1 0
47618
30 20 1 0
47619
M END
47620
> <ID> (1014)
47621
1282
47622
47623
> <NAME> (1014)
47624
Noscapine
47625
47626
> <SOL> (1014)
47627
-3.14
47628
47629
> <SOL_classification> (1014)
47630
(A) low
47631
47632
> <smiles> (1014)
47633
COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3c(OC)c45
47634
47635
$$$$
47636
Doxycycline
47637
RDKit 2D
47638
47639
32 35 0 0 0 0 0 0 0 0999 V2000
47640
-1.9070 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47641
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47642
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47643
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47644
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47645
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47646
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47647
3.2722 2.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47648
4.3122 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47649
2.2340 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47650
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47651
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47652
5.8676 -2.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47653
6.9061 -1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47654
5.8695 -3.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47655
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47656
3.2691 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47657
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47658
1.9743 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47659
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47660
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47661
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47662
-1.9070 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47663
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47664
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47665
-4.5030 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47666
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47667
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47668
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47669
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47670
0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47671
5.6097 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47672
1 2 1 0
47673
2 3 1 0
47674
3 4 1 0
47675
4 5 1 0
47676
4 6 1 0
47677
6 7 1 0
47678
7 8 1 0
47679
8 9 1 0
47680
8 10 1 0
47681
7 11 1 0
47682
11 12 2 3
47683
12 13 1 0
47684
13 14 1 0
47685
13 15 2 0
47686
12 16 1 0
47687
16 17 2 0
47688
16 18 1 0
47689
18 6 1 0
47690
18 19 1 0
47691
18 20 1 0
47692
20 21 2 3
47693
21 3 1 0
47694
21 22 1 0
47695
22 23 2 0
47696
22 24 1 0
47697
24 25 2 0
47698
25 26 1 0
47699
25 27 1 0
47700
27 28 2 0
47701
28 29 1 0
47702
29 30 2 0
47703
30 2 1 0
47704
30 24 1 0
47705
20 31 1 0
47706
11 32 1 0
47707
M END
47708
> <ID> (1015)
47709
1283
47710
47711
> <NAME> (1015)
47712
Doxycycline
47713
47714
> <SOL> (1015)
47715
-2.87
47716
47717
> <SOL_classification> (1015)
47718
(B) medium
47719
47720
> <smiles> (1015)
47721
CC3C2C(O)C1C(N(C)C)C(=C(C(N)=O)C(=O)C1(O)C(=C2C(=O)c4c(O)cccc34)O)O
47722
47723
$$$$
47724
Testosterone_Propionate
47725
RDKit 2D
47726
47727
25 28 0 0 0 0 0 0 0 0999 V2000
47728
5.6392 4.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47729
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47730
3.3007 4.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47731
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47732
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47733
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47734
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47735
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47736
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47737
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47738
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47739
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47740
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47741
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47742
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47743
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47744
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47745
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47746
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47747
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47748
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47749
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47750
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47751
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47752
5.6343 6.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47753
1 2 2 0
47754
2 3 1 0
47755
3 4 1 0
47756
4 5 1 0
47757
5 6 1 0
47758
6 7 1 0
47759
7 8 1 0
47760
8 9 1 0
47761
9 10 1 0
47762
10 11 2 3
47763
11 12 1 0
47764
12 13 2 0
47765
12 14 1 0
47766
10 15 1 0
47767
9 16 1 0
47768
16 14 1 0
47769
9 17 1 0
47770
8 18 1 0
47771
7 19 1 0
47772
19 15 1 0
47773
6 20 1 0
47774
5 21 1 0
47775
21 18 1 0
47776
5 22 1 0
47777
4 23 1 0
47778
23 20 1 0
47779
2 24 1 0
47780
24 25 1 0
47781
M END
47782
> <ID> (1016)
47783
1284
47784
47785
> <NAME> (1016)
47786
Testosterone_Propionate
47787
47788
> <SOL> (1016)
47789
-5.37
47790
47791
> <SOL_classification> (1016)
47792
(A) low
47793
47794
> <smiles> (1016)
47795
O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)CC
47796
47797
$$$$
47798
Rotenone
47799
RDKit 2D
47800
47801
29 33 0 0 0 0 0 0 0 0999 V2000
47802
-6.9056 -4.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47803
-6.8762 -3.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47804
-5.5600 -2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47805
-4.1300 -3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47806
-2.6700 -3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47807
-1.2700 -3.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47808
0.2000 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47809
0.2000 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47810
1.7200 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47811
1.7200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47812
3.2000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47813
4.8000 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47814
5.8100 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47815
4.8000 3.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47816
3.2000 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47817
1.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47818
0.3500 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47819
0.3500 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47820
-1.1200 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47821
-2.1483 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47822
-1.1200 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47823
-2.6700 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47824
-4.0100 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47825
-5.5600 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47826
-6.8436 -0.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47827
-6.8231 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47828
7.3055 2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47829
7.9243 1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47830
7.8868 3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47831
1 2 1 0
47832
2 3 1 0
47833
3 4 2 0
47834
4 5 1 0
47835
5 6 1 0
47836
6 7 1 0
47837
7 8 1 0
47838
8 9 1 0
47839
9 10 1 0
47840
10 11 2 0
47841
11 12 1 0
47842
12 13 1 0
47843
13 14 1 0
47844
14 15 1 0
47845
15 11 1 0
47846
15 16 2 0
47847
16 17 1 0
47848
17 18 2 0
47849
18 10 1 0
47850
18 19 1 0
47851
19 20 2 0
47852
19 21 1 0
47853
21 8 1 0
47854
21 22 1 0
47855
22 5 2 0
47856
22 23 1 0
47857
23 24 2 0
47858
24 3 1 0
47859
24 25 1 0
47860
25 26 1 0
47861
13 27 1 0
47862
27 28 1 0
47863
27 29 2 0
47864
M END
47865
> <ID> (1017)
47866
1286
47867
47868
> <NAME> (1017)
47869
Rotenone
47870
47871
> <SOL> (1017)
47872
-4.42
47873
47874
> <SOL_classification> (1017)
47875
(A) low
47876
47877
> <smiles> (1017)
47878
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
47879
47880
$$$$
47881
Phenothrin
47882
RDKit 2D
47883
47884
26 28 0 0 0 0 0 0 0 0999 V2000
47885
-0.5048 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47886
0.5467 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47887
0.5713 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47888
1.8310 -7.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47889
3.1369 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47890
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47891
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47892
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47893
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47894
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47895
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47896
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47897
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47898
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47899
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47900
-2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47901
-2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47902
-3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47903
-3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47904
-2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47905
-1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47906
-1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47907
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47908
4.6369 -6.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47909
5.6761 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47910
4.6673 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47911
1 2 1 0
47912
2 3 1 0
47913
2 4 2 3
47914
4 5 1 0
47915
5 6 1 0
47916
6 7 1 0
47917
7 8 2 0
47918
7 9 1 0
47919
9 10 1 0
47920
10 11 1 0
47921
11 12 2 0
47922
12 13 1 0
47923
13 14 2 0
47924
14 15 1 0
47925
15 16 1 0
47926
16 17 1 0
47927
17 18 2 0
47928
18 19 1 0
47929
19 20 2 0
47930
20 21 1 0
47931
21 22 2 0
47932
22 17 1 0
47933
15 23 2 0
47934
23 11 1 0
47935
6 24 1 0
47936
24 5 1 0
47937
24 25 1 0
47938
24 26 1 0
47939
M END
47940
> <ID> (1018)
47941
1287
47942
47943
> <NAME> (1018)
47944
Phenothrin
47945
47946
> <SOL> (1018)
47947
-5.24
47948
47949
> <SOL_classification> (1018)
47950
(A) low
47951
47952
> <smiles> (1018)
47953
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
47954
47955
$$$$
47956
Delmadinone_Acetate
47957
RDKit 2D
47958
47959
28 31 0 0 0 0 0 0 0 0999 V2000
47960
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47961
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47962
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47963
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47964
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47965
-0.4094 -3.7549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
47966
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47967
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47968
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47969
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47970
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47971
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47972
4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47973
4.5940 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47974
5.6417 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47975
2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47976
2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47977
1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47978
3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47979
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47980
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47981
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47982
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47983
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47984
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47985
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47986
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47987
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47988
1 2 2 0
47989
2 3 1 0
47990
3 4 2 3
47991
4 5 1 0
47992
5 6 1 0
47993
5 7 2 3
47994
7 8 1 0
47995
8 9 1 0
47996
9 10 1 0
47997
10 11 1 0
47998
11 12 1 0
47999
12 13 1 0
48000
13 14 2 0
48001
13 15 1 0
48002
12 16 1 0
48003
16 17 1 0
48004
17 18 2 0
48005
17 19 1 0
48006
12 20 1 0
48007
20 9 1 0
48008
20 21 1 0
48009
20 22 1 0
48010
22 23 1 0
48011
23 24 1 0
48012
24 8 1 0
48013
24 25 1 0
48014
25 4 1 0
48015
25 26 1 0
48016
25 27 1 0
48017
27 28 2 3
48018
28 2 1 0
48019
M END
48020
> <ID> (1019)
48021
1288
48022
48023
> <NAME> (1019)
48024
Delmadinone_Acetate
48025
48026
> <SOL> (1019)
48027
-4.95
48028
48029
> <SOL_classification> (1019)
48030
(A) low
48031
48032
> <smiles> (1019)
48033
O=C1C=C2C(Cl)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C=C1
48034
48035
$$$$
48036
Thiopropazate
48037
RDKit 2D
48038
48039
30 33 0 0 0 0 0 0 0 0999 V2000
48040
10.4331 6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48041
10.4465 7.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48042
11.4925 7.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48043
9.1550 8.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48044
7.8467 7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48045
6.5551 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48046
5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48047
3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48048
2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48049
2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48050
1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48051
1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48052
0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48053
0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48054
-1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48055
-2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48056
-3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48057
-3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48058
-2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48059
-1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48060
0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48061
1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48062
2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48063
3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48064
3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48065
4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
48066
2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48067
1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48068
3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48069
5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48070
1 2 1 0
48071
2 3 2 0
48072
2 4 1 0
48073
4 5 1 0
48074
5 6 1 0
48075
6 7 1 0
48076
7 8 1 0
48077
8 9 1 0
48078
9 10 1 0
48079
10 11 1 0
48080
11 12 1 0
48081
12 13 1 0
48082
13 14 1 0
48083
14 15 1 0
48084
15 16 2 0
48085
16 17 1 0
48086
17 18 2 0
48087
18 19 1 0
48088
19 20 2 0
48089
20 15 1 0
48090
20 21 1 0
48091
21 22 1 0
48092
22 23 2 0
48093
23 24 1 0
48094
24 25 2 0
48095
25 26 1 0
48096
25 27 1 0
48097
27 28 2 0
48098
28 14 1 0
48099
28 22 1 0
48100
10 29 1 0
48101
29 30 1 0
48102
30 7 1 0
48103
M END
48104
> <ID> (1020)
48105
1289
48106
48107
> <NAME> (1020)
48108
Thiopropazate
48109
48110
> <SOL> (1020)
48111
-4.7
48112
48113
> <SOL_classification> (1020)
48114
(A) low
48115
48116
> <smiles> (1020)
48117
CC(=O)OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4
48118
48119
$$$$
48120
Prednisolone-21-Trimethylacetate
48121
RDKit 2D
48122
48123
32 35 0 0 0 0 0 0 0 0999 V2000
48124
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48125
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48126
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48127
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48128
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48129
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48130
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48131
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48132
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48133
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48134
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48135
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48136
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48137
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48138
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48139
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48140
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48141
8.5099 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48142
9.7992 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48143
10.8419 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48144
10.8350 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48145
9.7926 4.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48146
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48147
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48148
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48149
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48150
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48151
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48152
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48153
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48154
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48155
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48156
1 2 2 0
48157
2 3 1 0
48158
3 4 2 3
48159
4 5 1 0
48160
5 6 1 0
48161
6 7 1 0
48162
7 8 1 0
48163
8 9 1 0
48164
9 10 1 0
48165
10 11 1 0
48166
11 12 1 0
48167
11 13 1 0
48168
13 14 2 0
48169
13 15 1 0
48170
15 16 1 0
48171
16 17 1 0
48172
17 18 2 0
48173
17 19 1 0
48174
19 20 1 0
48175
19 21 1 0
48176
19 22 1 0
48177
11 23 1 0
48178
23 8 1 0
48179
23 24 1 0
48180
23 25 1 0
48181
25 26 1 0
48182
26 27 1 0
48183
26 28 1 0
48184
28 7 1 0
48185
28 29 1 0
48186
29 4 1 0
48187
29 30 1 0
48188
29 31 1 0
48189
31 32 2 3
48190
32 2 1 0
48191
M END
48192
> <ID> (1021)
48193
1291
48194
48195
> <NAME> (1021)
48196
Prednisolone-21-Trimethylacetate
48197
48198
> <SOL> (1021)
48199
-4.58
48200
48201
> <SOL_classification> (1021)
48202
(A) low
48203
48204
> <smiles> (1021)
48205
O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C3C2(C)C=C1
48206
48207
$$$$
48208
Glycocholic_Acid
48209
RDKit 2D
48210
48211
33 36 0 0 0 0 0 0 0 0999 V2000
48212
6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48213
5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48214
5.8920 8.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48215
7.1901 9.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48216
7.1877 10.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48217
8.2256 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48218
6.1473 11.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48219
4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48220
4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48221
3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48222
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48223
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48224
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48225
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48226
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48227
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48228
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48229
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48230
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48231
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48232
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48233
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48234
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48235
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48236
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48237
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48238
1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48239
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48240
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48241
0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48242
2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48243
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48244
2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48245
1 2 2 0
48246
2 3 1 0
48247
3 4 1 0
48248
4 5 1 0
48249
5 6 2 0
48250
5 7 1 0
48251
2 8 1 0
48252
8 9 1 0
48253
9 10 1 0
48254
10 11 1 0
48255
11 12 1 0
48256
12 13 1 0
48257
13 14 1 0
48258
14 15 1 0
48259
15 16 1 0
48260
16 17 1 0
48261
17 18 1 0
48262
17 19 1 0
48263
19 20 1 0
48264
20 21 1 0
48265
20 22 1 0
48266
16 23 1 0
48267
23 22 1 0
48268
16 24 1 0
48269
15 25 1 0
48270
14 26 1 0
48271
26 18 1 0
48272
26 27 1 0
48273
13 28 1 0
48274
12 29 1 0
48275
29 25 1 0
48276
29 30 1 0
48277
12 31 1 0
48278
11 32 1 0
48279
32 28 1 0
48280
10 33 1 0
48281
M END
48282
> <ID> (1022)
48283
1292
48284
48285
> <NAME> (1022)
48286
Glycocholic_Acid
48287
48288
> <SOL> (1022)
48289
-5.15
48290
48291
> <SOL_classification> (1022)
48292
(A) low
48293
48294
> <smiles> (1022)
48295
O=C(NCC(=O)O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
48296
48297
$$$$
48298
Rolitetracycline
48299
RDKit 2D
48300
48301
28 31 0 0 0 0 0 0 0 0999 V2000
48302
-3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48303
-1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48304
-1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48305
-0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48306
0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48307
0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48308
1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48309
1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48310
3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48311
3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48312
4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48313
4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48314
5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48315
3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48316
3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48317
4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48318
2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48319
1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48320
0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48321
-0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48322
-1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48323
-2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48324
-0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48325
-3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48326
-4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48327
-5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48328
-5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48329
-4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48330
1 2 1 0
48331
2 3 2 0
48332
2 4 1 0
48333
4 5 2 3
48334
5 6 1 0
48335
5 7 1 0
48336
7 8 1 0
48337
7 9 1 0
48338
9 10 2 0
48339
9 11 1 0
48340
11 12 2 3
48341
12 13 1 0
48342
12 14 1 0
48343
14 15 1 0
48344
15 16 1 0
48345
15 17 1 0
48346
14 18 1 0
48347
18 7 1 0
48348
18 19 1 0
48349
19 20 1 0
48350
20 4 1 0
48351
20 21 1 0
48352
21 22 1 0
48353
21 23 1 0
48354
21 24 1 0
48355
24 1 2 0
48356
24 25 1 0
48357
25 26 2 0
48358
26 27 1 0
48359
27 28 2 0
48360
28 1 1 0
48361
M END
48362
> <ID> (1023)
48363
1293
48364
48365
> <NAME> (1023)
48366
Rolitetracycline
48367
48368
> <SOL> (1023)
48369
-1.42
48370
48371
> <SOL_classification> (1023)
48372
(B) medium
48373
48374
> <smiles> (1023)
48375
c12C(=O)C3=C(O)C4(O)C(=O)C=C(O)C(N(C)C)C4CC3C(O)(C)c1cccc2
48376
48377
$$$$
48378
Hydrocortisone_Tebutate
48379
RDKit 2D
48380
48381
33 36 0 0 0 0 0 0 0 0999 V2000
48382
-4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48383
-4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48384
-5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48385
-2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48386
-1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48387
-0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48388
0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48389
0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48390
2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48391
4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48392
4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48393
3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48394
2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48395
4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48396
4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48397
5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48398
7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48399
8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48400
8.5099 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48401
9.7992 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48402
11.1033 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48403
12.1394 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48404
12.1457 1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48405
11.1099 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48406
2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48407
1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48408
0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48409
-0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48410
-1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48411
-0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48412
-1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48413
-1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48414
-2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48415
1 2 1 0
48416
2 3 2 0
48417
2 4 1 0
48418
4 5 2 3
48419
5 6 1 0
48420
6 7 1 0
48421
7 8 1 0
48422
8 9 1 0
48423
9 10 1 0
48424
10 11 1 0
48425
11 12 1 0
48426
12 13 1 0
48427
12 14 1 0
48428
14 15 2 0
48429
14 16 1 0
48430
16 17 1 0
48431
17 18 1 0
48432
18 19 2 0
48433
18 20 1 0
48434
20 21 1 0
48435
21 22 1 0
48436
21 23 1 0
48437
21 24 1 0
48438
12 25 1 0
48439
25 9 1 0
48440
25 26 1 0
48441
25 27 1 0
48442
27 28 1 0
48443
28 29 1 0
48444
28 30 1 0
48445
30 8 1 0
48446
30 31 1 0
48447
31 5 1 0
48448
31 32 1 0
48449
31 33 1 0
48450
33 1 1 0
48451
M END
48452
> <ID> (1024)
48453
1294
48454
48455
> <NAME> (1024)
48456
Hydrocortisone_Tebutate
48457
48458
> <SOL> (1024)
48459
-5.51
48460
48461
> <SOL_classification> (1024)
48462
(A) low
48463
48464
> <smiles> (1024)
48465
C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CC(C)(C)C)C4(C)CC(O)C3C2(C)C1
48466
48467
$$$$
48468
Natamycin
48469
RDKit 2D
48470
48471
47 50 0 0 0 0 0 0 0 0999 V2000
48472
5.1239 2.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48473
6.1035 3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48474
5.7082 4.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48475
7.5770 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48476
8.3607 4.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48477
8.0711 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48478
9.2500 1.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48479
7.0916 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48480
7.4869 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48481
5.6180 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48482
4.6354 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48483
3.1600 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48484
1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48485
1.6900 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48486
0.3900 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48487
0.3900 -4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48488
-0.9300 -5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48489
-2.1900 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48490
-3.5100 -5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48491
-4.7900 -4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48492
-6.1600 -5.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48493
-7.6200 -4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48494
-8.7504 -4.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48495
-7.5900 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48496
-8.9700 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48497
-9.9662 -2.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48498
-8.9400 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48499
-7.5700 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48500
-7.5500 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48501
-7.5500 3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48502
-6.2600 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48503
-4.7400 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48504
-3.4400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48505
-3.4242 3.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48506
-2.1600 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48507
-0.8300 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48508
-0.8300 1.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48509
0.5100 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48510
1.8300 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48511
1.8300 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48512
3.1318 4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48513
3.1318 5.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48514
4.1713 4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48515
0.5100 4.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48516
0.5100 5.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48517
-0.8300 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48518
3.1600 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48519
1 2 1 0
48520
2 3 1 0
48521
2 4 1 0
48522
4 5 1 0
48523
4 6 1 0
48524
6 7 1 0
48525
6 8 1 0
48526
8 9 1 0
48527
8 10 1 0
48528
10 1 1 0
48529
10 11 1 0
48530
11 12 1 0
48531
12 13 1 0
48532
13 14 2 3
48533
14 15 1 0
48534
15 16 2 3
48535
16 17 1 0
48536
17 18 2 3
48537
18 19 1 0
48538
19 20 2 3
48539
20 21 1 0
48540
21 22 1 0
48541
22 23 1 0
48542
22 24 1 0
48543
24 25 1 0
48544
25 26 2 0
48545
25 27 1 0
48546
27 28 2 3
48547
28 29 1 0
48548
29 30 1 0
48549
29 31 1 0
48550
31 30 1 0
48551
31 32 1 0
48552
32 33 1 0
48553
33 34 1 0
48554
33 35 1 0
48555
35 36 1 0
48556
36 37 1 0
48557
36 38 1 0
48558
38 39 1 0
48559
39 40 1 0
48560
40 41 1 0
48561
41 42 2 0
48562
41 43 1 0
48563
40 44 1 0
48564
44 45 1 0
48565
44 46 1 0
48566
46 36 1 0
48567
39 47 1 0
48568
47 12 1 0
48569
M END
48570
> <ID> (1025)
48571
1296
48572
48573
> <NAME> (1025)
48574
Natamycin
48575
48576
> <SOL> (1025)
48577
-3.21
48578
48579
> <SOL_classification> (1025)
48580
(A) low
48581
48582
> <smiles> (1025)
48583
O1C(C)C(O)C(N)C(O)C1OC2C=CC=CC=CC=CCC(C)OC(=O)C=CC(O3)C3CC(O)CC4(O)OC(C(C(=O)O)C(O)C4)C2
48584
48585
$$$$
Loggerhead is a web-based interface for Breezy
Version: 2.0.1