Datasets:
chemNLP
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msds_sigma_aldrich

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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
1173022-17-7
['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
[NH3+][C@H](C([O-])=O)C(F)(F)F
17463-43-3
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
CCCCCCCC[Si](CCCCCCCC)CCCCCCCC
18765-09-8
['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
COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC
2672-58-4
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
COC(=O)c1ccc(C)c(c1)[N+]([O-])=O
7356-11-8
['H302', 'H317']
0
0
0
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BrC1CCOC1=O
5061-21-2
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
CCc1ccccc1C
611-14-3
['H226', 'H304']
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COc1ccc2[nH]c(cc2c1)C(O)=O
4382-54-1
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
OCC1CCC1
4415-82-1
['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
ClCO[S](=O)(=O)OCl
49715-04-0
['H302', 'H314', 'H318', 'H330', 'H350']
0
0
0
0
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
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
null
207300-90-1
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
[O--].[O--].[O--].[V].[Cs+]
14644-55-4
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
[Ca]
7440-70-2
['H261']
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
0
0
0
0
0
0
0
0
0
Cc1ccc(N)nc1
1603-41-4
['H301', 'H311', '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
1
0
0
0
1
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
Oc1cc(O)cc(O)c1
108-73-6
['H315', 'H317', '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
1
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCCOCCOC(C)=O
112-07-2
['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
[Ba++].CC([O-])=O.CC([O-])=O
543-80-6
['H302', '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
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CN1CCN(C)CC1
106-58-1
['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
null
1311-10-0
['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
ClC(Cl)(Cl)C(=O)OC(=O)C(Cl)(Cl)Cl
4124-31-6
['H302', '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
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
C1CCN(C1)c2cc[nH+]cc2
2456-81-7
['H301', '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
1
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
Cc1ccc(cc1)C(O)=O
99-94-5
['H317']
0
0
0
0
0
0
0
0
0
0
0
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
NN=C(N)N.O[N+]([O-])=O
10308-82-4
['H272', 'H315', 'H319', '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
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=C1CCCN1c2ccccc2
4641-57-0
['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
O.O.O.[Na+].CCN(CC)C([S-])=S
20624-25-3
['H302', 'H315', '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
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Li+].[NH2-]
7782-89-0
['H261', 'H314', 'H318']
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
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
CC(O)C=C
598-32-3
['H225', 'H411']
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
1
0
CC1CCCCN1
109-05-7
['H225', 'H302', 'H311', '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
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
0
0
[Cr]
7440-47-3
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
CCO[P](=O)(CC(=O)OC)OCC
1067-74-9
['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
CCOC(=O)C(CC)C(C)=O
607-97-6
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
c1ccc(cc1)C#Cc2c3ccccc3c(C#Cc4ccccc4)c5ccccc25
10075-85-1
['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
CCN(CC)c1ccc(C=O)c(O)c1
17754-90-4
['H315', 'H319', '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
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
1
0
N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
56-89-3
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
Nc1ccc(Cc2ccc(N)cc2)cc1
101-77-9
['H301', 'H317', 'H341', 'H350', 'H370', 'H373', '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
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
0
1
0
0
1
1
0
1
0
CCC(CC)(CO)CO
115-76-4
['H302', '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
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
0
0
0
OCC1OC(O)C(O)C1O
50-69-1
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
CCCC[Sn](CCCC)(CCCC)C=C
7486-35-3
['H226', 'H301', 'H312', 'H315', 'H319', 'H360', 'H372', 'H373', 'H400', 'H410']
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
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
1
1
1
0
0
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O
10236-47-2
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CSCC[C@H](NC(=O)OC(C)(C)C)C([O-])=O
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[Br-].C[N+](C)(C)CCBr
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['H301', 'H311', 'H314', 'H318', 'H331']
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[Na+].[Na+].[O-]C(=O)CC([O-])=O
141-95-7
null
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null
121359-48-6
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CC(N)c1ccccc1
3886-69-9
['H302', 'H312', 'H314', 'H318']
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CC(O)=O
64-19-7
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CCCCCCCBr
629-04-9
['H226', 'H411']
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4712-55-4
['H302', 'H315', 'H318', 'H335']
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BrCCCCCCCCCBr
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OC=O
64-18-6
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CC(=O)c1c(C)cc(C)cc1C
1667-01-2
null
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CC(C)(C)OC(=O)C=[P](c1ccccc1)(c2ccccc2)c3ccccc3
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['H301', 'H317', 'H319', 'H373', 'H411']
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Oc1ccccc1I
533-58-4
['H302', 'H312', 'H315', 'H319', 'H332', 'H335']
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O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O[P]([O-])([O-])=O
10039-32-4
null
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COC(=N)C(Cl)(Cl)Cl
2533-69-9
['H315', 'H319', 'H335']
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[Cl-].[Cl-].[Pt++].C\1C\C=C/CC\C=C1
12080-32-9
['H315', 'H319', 'H335']
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[Ru].CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O
14284-93-6
null
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Cc1cnc(C)c(C)c1
695-98-7
['H315', 'H319', 'H335']
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O=[Cd]
1306-19-0
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OC(=O)c1ccccc1O
69-72-7
['H302', 'H318', 'H361']
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[Br-].CCCCCCCCCCCC[N+](C)(C)C
1119-94-4
['H301', 'H315', 'H319', 'H400', 'H410']
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[Na+].[O-][S](=O)(=O)c1ccc2ccccc2c1
532-02-5
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OCc1oc(C=O)cc1
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CSCC=C
10152-76-8
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CCCCCCCCCCCCCC
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[Cl-].[Cl-].[Cl-].[Sc+3]
10361-84-9
null
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