Datasets:
chemNLP
/
msds_sigma_aldrich

Dataset card Viewer Files Community
1
SMILES
stringlengths
1
1.49k
⌀
cas_nr
stringlengths
7
12
h_statements
stringlengths
8
136
⌀
H200
int64
0
1
H201
int64
0
1
H206
int64
0
1
H208
int64
0
1
H211
int64
0
1
H220
int64
0
1
H221
int64
0
1
H224
int64
0
1
H225
int64
0
1
H226
int64
0
1
H228
int64
0
1
H240
int64
0
1
H241
int64
0
1
H242
int64
0
1
H250
int64
0
1
H251
int64
0
1
H252
int64
0
1
H260
int64
0
1
H261
int64
0
1
H270
int64
0
1
H271
int64
0
1
H272
int64
0
1
H280
int64
0
1
H282
int64
0
1
H284
int64
0
1
H290
int64
0
1
H300
int64
0
1
H301
int64
0
1
H302
int64
0
1
H304
int64
0
1
H310
int64
0
1
H311
int64
0
1
H312
int64
0
1
H314
int64
0
1
H315
int64
0
1
H317
int64
0
1
H318
int64
0
1
H319
int64
0
1
H330
int64
0
1
H331
int64
0
1
H332
int64
0
1
H334
int64
0
1
H335
int64
0
1
H336
int64
0
1
H340
int64
0
1
H341
int64
0
1
H350
int64
0
1
H351
int64
0
1
H360
int64
0
1
H361
int64
0
1
H370
int64
0
1
H371
int64
0
1
H372
int64
0
1
H373
int64
0
1
H400
int64
0
1
H410
int64
0
1
H411
int64
0
1
H420
int64
0
1
[H+].[H+].[Cl-].[Cl-].NC(=N)c1ccc(N)cc1
2498-50-2
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O[S]([O-])(=O)=O)[C@H](O3)O[C@@H]4[C@@H](O)[C@@H](O[C@H](CO)[C@@H]4O[S]([O-])(=O)=O)O[C@H]5[C@H]6CO[C@@H]5[C@@H](O[S]([O-])(=O)=O)[C@@H](O)O6)[C@H](O)[C@@H](O)[C@H]1O[S]([O-])(=O)=O
9062-07-1
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCCC(C)CC
589-81-1
['H225', 'H304', 'H315', 'H336', 'H400', 'H410']
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
ClC(=O)c1ccc(Cl)cc1Cl
89-75-8
['H314', 'H318']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COc1ccc(C=O)cc1
123-11-5
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(=O)c1ccccc1F
445-27-2
['H315', 'H319']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(N=C=O)c1ccccc1
33375-06-3
['H315', 'H317', 'H319', 'H330', 'H334', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[O-][N+](=O)c1cccc(C=O)c1
99-61-6
['H302', 'H411']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
OC(=O)c1c(F)c(F)c(F)c(F)c1F
602-94-8
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CN\1c2ccccc2C(C)(C)C1=C\C=O
84-83-3
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Nc1nc(N)nc(n1)c2ccccc2
91-76-9
['H302', 'H319', 'H332']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
507-63-1
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Na+].F[B-](F)(F)F
13755-29-8
['H314', 'H318']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Oc1ccc(cc1)C2(NC(=O)NC2=O)c3ccccc3
2784-27-2
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1[nH]nc(C)c1
67-51-6
['H302', 'H373']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
Cc1ccc(c(O)c1)C(C)(C)C
88-60-8
['H302', 'H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Fe++].[O-]C(=O)\C=C/C([O-])=O
141-01-5
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Oc1ccc2C=CC(=O)Oc2c1
93-35-6
['H240']
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BrC12CC3CC(CC(C3)C1)C2
768-90-1
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CO[C@H](C([O-])=O)c1ccccc1
26164-26-1
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0