Datasets:
chemNLP
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msds_sigma_aldrich

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CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC
82985-35-1
['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
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
CC(C)(C)c1ccc(O)c(O)c1
98-29-3
['H302', 'H312', 'H314', 'H317', 'H318', 'H400', '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
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
CC(=O)Oc1ccccc1
122-79-2
['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
[Na+].[Na+].O[P]([O-])([O-])=O
7558-79-4
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(=O)c1cccc2ccccc12
941-98-0
['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
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
111-01-3
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
O=C1C=CC=C2[C@@H]3CNC[C@H](C3)CN12
485-35-8
['H301', 'H311', 'H331']
0
0
0
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
0
Oc1cccc(O)c1
108-46-3
['H302', 'H315', 'H317', 'H318', 'H370', 'H371', '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
1
1
0
0
1
0
0
0
OCCN(CCO)c1ccccc1
120-07-0
['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
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
OC(=O)/C=C/c1occc1
539-47-9
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
Nc1ccncc1
504-24-5
['H300', 'H311', 'H314', 'H318', 'H331', '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
1
0
0
0
0
1
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
Cc1oc(C=O)cc1
620-02-0
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
O=[S](=O)(n1ccnc1)n2ccnc2
7189-69-7
['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--].[O--].[O--].[Eu+3].[Eu+3]
1308-96-9
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
O|[In](|O)|O
20661-21-6
['H372', '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
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
O=C(OCc1ccccc1)c2cccnc2
94-44-0
['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
CO[S](=O)(=O)c1ccc(C)cc1
80-48-8
['H302', 'H314', 'H317', '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
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[K+].[I-]
7681-11-0
['H372']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
[O-][N+](=O)c1ccc(Cl)c(C=O)c1
6361-21-3
['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
0
0
0
0
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
OCC1OC(=O)C(O)C1O
5336-08-3
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-].OC1=CC=CC(=O)N1
10357-84-3
['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
NCCCCCCO
4048-33-3
['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
ClC12CC3CC(CC(C3)C1)C2
935-56-8
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
o1cccn1
288-14-2
['H225']
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
0
null
3932-97-6
['H300', '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
1
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
CCC(C(=O)OC)C(=O)OC
26717-67-9
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
C(c1c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])([2H])([2H])[2H]
2037-26-5
['H225', 'H304', 'H315', 'H336', 'H361', 'H373']
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
1
0
0
0
1
0
0
0
0
Cc1c(Br)c(O)c(Br)cc1C2(O[S](=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4C
76-60-8
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
OC(=O)/C=C/c1ccc(cc1)[N+]([O-])=O
882-06-4
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
[nH]1c2ccccc2nc1c3ccccn3
1137-68-4
['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
[Li+].O.O.O.[O-][Cl](=O)(=O)=O
7791-03-9
['H272', 'H302', 'H314', 'H318', 'H335']
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
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
Nc1c(O)cccc1C(O)=O
548-93-6
['H302', 'H312', 'H315', 'H319', 'H332', 'H335', '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
0
1
0
0
0
1
0
1
0
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
null
816-43-3
['H250', 'H261', 'H314', 'H318']
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
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
CCOC(=O)CBr
105-36-2
['H226', 'H300', 'H310', '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
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
0
0
[Li+]|O=[Ni][O-]
12031-65-1
['H317', 'H350', 'H372']
0
0
0
0
0
0
0
0
0
0
0
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
1
0
0
0
0
0
1
0
0
0
0
0
Cc1cccc(c1)[N+]([O-])=O
99-08-1
['H302', 'H373', '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
1
0
0
1
0
CC1=CC(=O)CC1
2758-18-1
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
CCCCCCCCCCO
112-30-1
['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
[Cu++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O
149-11-1
['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
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null
207300-91-2
null
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null
100641-16-5
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[H+].[Cl-].NNc1ccccc1
100-63-0
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COc1ccccc1N
90-04-0
['H301', 'H311', 'H331', 'H341', 'H350']
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OC(=O)C(Cc1ccccc1)NC(=O)OCC2c3ccccc3c4ccccc24
35661-40-6
null
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CC(Br)Cc1ccccc1
2114-39-8
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O=CN1CCOCC1
4394-85-8
['H317']
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[Na].C[S](O)(=O)=O
2386-57-4
['H315', 'H319', 'H335']
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S=C=Nc1cccc2ccccc12
551-06-4
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CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
58846-77-8
null
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[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O
10031-43-3
['H272', 'H314', 'H318', 'H400', 'H410']
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C(I)([2H])([2H])[2H]
865-50-9
['H301', 'H312', 'H315', 'H319', 'H331', 'H335', 'H351', 'H400', 'H410']
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N.N.O.OC(=O)C(O)=O
6009-70-7
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F[B-](F)(F)F.F[B-](F)(F)F.F[N+]12CC[N+](CCl)(CC1)CC2
140681-55-6
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C(CC1CCNCC1)CC2CCNCC2
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SCCCCCS
928-98-3
null
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Cc1ccc(nc1)c2ccc(C)cn2
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ClC(=O)Cc1ccccc1
103-80-0
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OC(=O)\C=C\C=C\C(O)=O
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[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O
3012-65-5
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C/C=N/O
107-29-9
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CCOC(=O)C(F)(F)Cl
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[NH3+][C@@H](CS)C([O-])=O
345909-32-2
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O=Cc1ccncc1
872-85-5
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Cc1ccc(cc1)[S](=O)(=O)C#N
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CC(C)N1C(=S)SC(=C\c2cccc(Cl)c2)/C1=O
7061-54-3
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