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
[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
7789-02-8
['H272', 'H315', 'H317', 'H319']
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
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Ce+3].[Ce+3].[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O.[O-][S]([O-])(=O)=O
13454-94-9
['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(C)C(N)=O
598-94-7
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
Nc1ccc(cc1)C(F)(F)F
455-14-1
['H301', 'H318', 'H400', 'H410']
0
0
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
CSc1ccc(C=O)cc1
3446-89-7
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
O.O.O.O.O.O.[Ni++].[O-][N+]([O-])=O.[O-][N](=O)=O
13478-00-7
['H272', 'H302', 'H315', 'H317', 'H318', 'H332', 'H334', 'H341', 'H350', 'H360', 'H372', 'H373', 'H400', 'H410']
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
1
0
0
0
0
0
1
1
1
0
0
0
1
1
0
0
0
1
1
0
1
0
0
0
1
1
1
1
0
0
CC(=O)C1C(=O)OC(=CC1=O)C
520-45-6
['H302']
0
0
0
0
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
0
0
FC(F)(F)c1ccc(Br)cc1
402-43-7
['H226', 'H315', 'H319']
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FC1=CNC(=O)NC1=O
51-21-8
['H301', 'H351']
0
0
0
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
1
0
0
0
0
0
0
0
0
0
0
[O-][N+](=O)c1cc(CCl)cc(c1)[N+]([O-])=O
74367-78-5
['H314', 'H318', '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
1
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
S=C1NC=CC=N1
1450-85-7
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(S)=O
507-09-5
['H225', 'H301', 'H317', 'H318', 'H332']
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
1
0
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(C)=CC=O
107-86-8
['H226', 'H302', 'H314', 'H317', 'H318', 'H331']
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
1
0
0
0
0
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCOC(=O)[C@H](C)O
687-47-8
['H226', 'H318', 'H335']
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
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[H+].[Cl-].CCOC(=O)CCN
4244-84-2
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
OCc1ccc(O)cc1
623-05-2
['H208', 'H319']
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(=C)C=O
78-85-3
['H225', 'H301', 'H311', 'H314', 'H318', 'H330', 'H341', '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
1
0
0
0
1
0
1
0
0
1
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
C[SiH2]c1ccccc1
766-08-5
['H226', 'H315', 'H319', 'H335']
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
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
null
9001-42-7
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(C)C(NC(=O)OC(C)(C)C)C(O)=O
13734-41-3
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
[H+].[Cl-].CN1CCCCC1
626-67-5
['H225', 'H302', 'H312', 'H314', 'H318', 'H331']
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
1
0
0
0
1
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[O--].[O--].[O--].[Tm+3].[Tm+3]
12036-44-1
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
null
57219-64-4
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(C)COC(Cl)=O
543-27-1
['H226', 'H302', 'H314', 'H318', 'H330']
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
1
0
0
0
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCCCN
110-58-7
['H225', 'H302', 'H312', 'H314', 'H318']
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
1
0
0
0
1
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
Cc1cccc(c1)C(O)=O
99-04-7
['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
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC(=O)c1cccc[n+]1[O-]
824-40-8
['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
NCC(F)(F)F
753-90-2
['H225', 'H302', 'H314', 'H318']
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
1
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
CC1(C)CCCC(C)(C)N1[O]
2564-83-2
['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
[F-].[Cs+]
13400-13-0
['H302', 'H318', 'H361', '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
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
C1Cc2ccccc2c3ccccc13
776-35-2
['H400', 'H410']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
0
Nc1ccccc1Oc2ccccc2
2688-84-8
['H302', 'H312', 'H315', 'H319', 'H332', '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
1
0
1
0
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1ccc(O)cc1Cl
615-62-3
['H302', 'H312', 'H315', 'H318', 'H332', '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
1
0
1
0
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCCC(O)=O
109-52-4
['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
CCCCCCCCCCCCCCBr
112-71-0
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
CCCCOCCOCCO
112-34-5
['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
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1cc(nc(c1)C(C)(C)C)C(C)(C)C
38222-83-2
['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
O.O.[K+].[K+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O
25102-12-9
['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
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
ClC(=O)\C=C\C(Cl)=O
627-63-4
['H302', 'H312', '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
1
0
0
0
1
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
Nc1cc(ccc1O)[N+]([O-])=O
99-57-0
['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
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
141-62-8
['H400', 'H410']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
0
CCC(C)(C)C(O)=O
595-37-9
['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
NC(CCCN=C(N)N)C(O)=O
74-79-3
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
OCCSCCO
111-48-8
['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
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Nc1ccccc1Nc2ccccc2
534-85-0
['H302', 'H315', '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
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(C)O[P](=O)(OC(C)C)OC(C)C
513-02-0
['H226', 'H315', 'H319', 'H335', 'H400']
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
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
C[Si](C)(C)CCOCCl
76513-69-4
['H226', 'H314', 'H318']
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
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
Nc1cccc2c(N)cccc12
2243-62-1
['H351', 'H400', 'H410']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
1
1
0
0
null
1318-93-0
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
Cn1cc(C=O)c2ccccc12
19012-03-4
['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
CCCCCl
109-69-3
['H225', 'H304']
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Cl-].[Cl-].[Sn++]
7772-99-8
['H290', 'H302', 'H314', 'H317', 'H318', 'H332', 'H335', '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
1
0
0
1
0
0
0
0
1
0
1
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
CC#CC
503-17-3
['H224', 'H315', 'H319', 'H335']
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
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
O=[Cr](=O)=O
1333-82-0
['H271', 'H301', 'H311', 'H314', 'H317', 'H318', 'H330', 'H334', 'H335', 'H340', 'H350', 'H361', 'H372', 'H400', 'H410']
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
1
0
0
0
1
0
1
0
1
1
0
1
0
0
1
1
0
1
0
1
0
0
1
0
0
1
0
1
1
0
0
[nH]1cnc2ccccc12
51-17-2
['H302']
0
0
0
0
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
0
0
C[CH]=[C]1CC[CH2]CC1
1003-64-1
['H226']
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
0
0
[Br-].[Br-].[Br-].[Ce+3]
14457-87-5
['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
C[Si](C)(C)N=C=S
2290-65-5
['H226', 'H301', 'H311', 'H315', 'H319', 'H331', 'H334', 'H335']
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
1
0
0
0
1
0
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C1COC2(CCC=C2)O1
695-56-7
['H226']
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
0
0
[NH4+].O.[O--].[Mo]
12054-85-2
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
CCCCCCCCN
111-86-4
['H226', 'H301', 'H311', 'H314', 'H318', 'H332', 'H335', 'H400', 'H411']
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
1
0
0
0
1
0
1
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
[OH-].[OH-].[Mg++]
1309-42-8
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
FC(F)(F)[S](Cl)(=O)=O
421-83-0
['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
CN[C@@H](C)[C@@H](O)c1ccccc1
90-82-4
['H302', 'H312', 'H315', 'H319', 'H332', '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
1
0
1
0
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Na+].Oc1ccc(Oc2c(I)cc(CC([O-])=O)cc2I)cc1I
51-24-1
['H302', 'H312', '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
1
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
null
13874-02-7
['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
O=C(OCc1ccccc1)ON2C(=O)CCC2=O
13139-17-8
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(C)=CCO
556-82-1
['H226', 'H302', 'H314', 'H318', 'H332', 'H335']
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
1
0
0
0
0
1
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CN1CCOCC1
109-02-4
['H225', 'H302', 'H314', 'H318']
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
1
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
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
2043-47-2
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
CN(C)P(N(C)C)N(C)C
1608-26-0
['H226', 'H314', 'H315', 'H318', 'H319', 'H340', 'H350']
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
1
1
0
1
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
CCN(CC)CCCN
104-78-9
['H226', 'H302', 'H311', 'H314', 'H317', 'H318', 'H335']
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
1
0
0
1
0
1
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
S=C1NNC(=S)S1
1072-71-5
['H302', 'H318', '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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
null
9000-90-2
['H334']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
C[Si](C)(C)OCCO[Si](C)(C)C
7381-30-8
['H226']
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
0
0
N[S](=O)(=O)c1ccc(F)cc1
402-46-0
['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
Fc1c(F)c(F)c(CC=C)c(F)c1F
1736-60-3
['H226', 'H315', 'H319', 'H335']
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
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC1=CC(=O)c2ccccc2O1
1076-38-6
['H302']
0
0
0
0
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
0
0
CN1CCC(=O)CC1
1445-73-4
['H226']
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
0
0
O=Cc1occc1
98-01-1
['H226', 'H301', 'H312', 'H315', 'H319', 'H330', 'H335', 'H351']
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
1
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
Cc1cnc(C)cn1
123-32-0
['H302']
0
0
0
0
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
0
0
CS
74-93-1
['H220', 'H280', 'H331', 'H400', 'H410']
0
0
0
0
0
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
null
122734-32-1
['H301']
0
0
0
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
0
0
0
CCCCNC(N)=O
592-31-4
['H302']
0
0
0
0
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
0
0
O=C1NSc2ccccc12
2634-33-5
['H302', 'H315', 'H317', 'H318', 'H400']
0
0
0
0
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
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Clc1ccccc1[S](Cl)(=O)=O
2905-23-9
['H226', 'H314', 'H318']
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
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
Cc1cc(C=O)cc(C)c1O
2233-18-3
['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
COc1ccc(cc1)C(=O)c2ccccc2
611-94-9
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
S
7704-34-9
['H315']
0
0
0
0
0
0
0
0
0
0
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
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C
57-09-0
['H302', 'H315', 'H318', 'H335', 'H373', 'H400', 'H410']
0
0
0
0
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
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
C=C[C@H]1COC(=O)O1
4427-96-7
['H301']
0
0
0
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
0
0
0
CN(c1ccccc1)c2ccccc2
552-82-9
['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
null
14516-54-2
['H302', 'H312', '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
1
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
Fc1c(F)c(F)c(C#N)c(C#N)c1F
1835-65-0
['H302', 'H312', 'H315', 'H319', 'H332', '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
1
0
1
0
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1cnc2ccccc2n1
7251-61-8
['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
CCCCCCCCCCCCCCCCN
143-27-1
['H304', 'H314', 'H318', 'H373', 'H400', 'H410']
0
0
0
0
0
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
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
[K+].[K+].[K+].[Cr+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N
13601-11-1
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
COC(=O)CBr
96-32-2
['H301', 'H314', 'H317', 'H318', '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
1
0
0
0
0
0
1
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
IC(I)I
75-47-8
['H302', 'H312', 'H315', 'H319', 'H331', 'H335', '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
1
0
1
0
0
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
CC(C)(C)OC(=O)N1CC[NH2+]CC1
57260-71-6
['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