Datasets:
chemNLP
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msds_sigma_aldrich

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0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COCCOC
24991-55-7
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
Cc1cccc(C)c1O
576-26-1
['H301', 'H311', 'H314', 'H318', '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
1
0
0
0
1
0
1
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
CCCCCCCCC=O
124-19-6
['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
CCN(CC)C#N
617-83-4
['H301', 'H311', 'H315', 'H319', 'H331', '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
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1ccc2n[nH]nc2c1
136-85-6
['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
CC1=C(O)C(=O)C=CO1
118-71-8
['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
Oc1ccc(cc1O)C#N
17345-61-8
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
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0
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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
CCOP(Cl)OCC
589-57-1
['H225', 'H314', 'H318', 'H335']
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC1OCCO1
497-26-7
['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
OC(=O)CCl
79-11-8
['H301', 'H311', 'H314', 'H318', 'H331', 'H335', '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
1
0
0
0
1
0
1
0
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
CNc1ccc(C)cc1
623-08-5
['H301', 'H311', 'H331', '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
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
1
0
0
0
0
null
20765-98-4
['H290', 'H302', 'H318', 'H341', '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
1
0
0
1
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
1
1
0
0
O.O.O.O.O.O.[Mg++].[O-][N+]([O-])=O.[O-][N](=O)=O
13446-18-9
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
O.O.[Cl-].[Cl-].[Cu++]
10125-13-0
['H302', 'H312', 'H315', 'H318', 'H400', 'H411']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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1
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
CN(C)C(Cl)=O
79-44-7
['H302', 'H315', 'H319', 'H331', 'H335', '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
0
1
0
0
1
0
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
2438-80-4
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24
1415-73-2
['H302']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
CC1OC(=O)C(C)OC1=O
4511-42-6
['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
CCCCCCCC[Sn](=O)CCCCCCCC
870-08-6
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ON\C=C/1C=CC=CC1=O
94-67-7
['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
CCCC[Sn](|[O]C(C)=O)(|[O]C(C)=O)CCCC
1067-33-0
['H314', 'H317', 'H318', 'H341', 'H360', 'H370', 'H372', 'H400', 'H410']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
0
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
0
1
0
1
0
1
1
0
0
CCCCCCCCCCCCN
124-22-1
['H304', 'H314', '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
0
1
0
0
0
1
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
N[C@H](Cc1[nH]cnc1)C(O)=O
351-50-8
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
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0
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0
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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
Brc1ccc2[nH]ccc2c1
10075-50-0
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
O.O.O.O.O.[OH-].C[N+](C)(C)C
10424-65-4
['H300', 'H310', 'H311', 'H312', 'H314', 'H318', 'H370', '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
1
0
0
0
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
1
0
OC(=O)CCC(=O)c1ccccc1
2051-95-8
['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
null
14024-18-1
['H302', 'H312', 'H318', '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
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Br-].BrC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
1034-49-7
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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](Cl)(Cl)Cl
75-79-6
['H225', 'H302', 'H312', 'H314', 'H315', 'H318', 'H319', 'H331', 'H335']
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
1
0
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
NCCc1c[nH]c2ccccc12
61-54-1
['H302', '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
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(C)CC(NC(=O)OCC1c2ccccc2c3ccccc13)C(O)=O
35661-60-0
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I
375-50-8
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCCCCCCCCCCCCCCCCCCBr
4276-49-7
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
[NH4+].N[S]([O-])(=O)=O
7773-06-0
null
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCO.O[P](O)(O)=O
37203-76-2
['H314', 'H318']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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1
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0
1
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
O=C\1C=CC=CC1=C2/Nc3ccccc3S2
3411-95-8
['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
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0
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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
Cc1c(Cl)cccc1Cl
118-69-4
['H411']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
CC(C)(C)[Si](Cl)(c1ccccc1)c2ccccc2
58479-61-1
['H314', 'H318', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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1
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0
1
0
0
0
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0
1
0
0
0
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0
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0
0
0
0
0
0
0
0
null
15059-52-6
['H315', 'H319', 'H335']
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CC1(C)CCCC2(C)C1CCC3(C)OC(=O)CC23
564-20-5
null
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[Na+].[O-][S](=O)(=O)CCCS
17636-10-1
['H315', 'H319', 'H335']
0
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CC(C)(Br)[N+]([O-])=O
5447-97-2
['H302', 'H312', 'H315', 'H319', 'H332', 'H335']
0
0
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1
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1
0
0
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0
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0
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0
0
0
0
0
0
ClCc1ccccc1CCl
612-12-4
['H302', 'H315', 'H319', 'H335', 'H400', 'H410']
0
0
0
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1
1
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0
[OH-].[K+]
1310-58-3
['H290', 'H302', 'H314', 'H315', 'H318', 'H319']
0
0
0
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[Na+].[S-]c1ccccc1
930-69-8
['H314', 'H318']
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N.N.O[S](O)(=O)=O
7783-20-2
null
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Cc1ccc(cc1N)[N+]([O-])=O
99-55-8
['H301', 'H311', 'H331', 'H351']
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Nc1nccnn1
1120-99-6
['H315', 'H319', 'H335']
0
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COc1cc(CC=C)ccc1O
97-53-0
['H317', 'H319']
0
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CCOC(C[P](=O)(OCC)OCC)OCC
7598-61-0
['H315', 'H319', 'H335']
0
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CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
90-72-2
['H302', 'H314', 'H318']
0
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Fc1cccc(I)c1
1121-86-4
['H315', 'H319', 'H335']
0
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null
9000-30-0
null
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Cc1cc(c2ccccc2c1N)c3cc(C)c(N)c4ccccc34
13138-48-2
null
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Cc1ccc(O)c(O)c1
452-86-8
null
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Brc1ccccc1C#N
2042-37-7
['H301', 'H312', 'H319']
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Cc1ccc(OC(=O)c2ccccc2)cc1
614-34-6
null
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CN(C)c1ccc(cc1)N=Nc2ccccc2C(O)=O
493-52-7
null
0
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CC1=CC(=O)C=C(C)C1=O
527-61-7
null
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Fc1cccc(c1)C(F)(F)F
401-80-9
['H225', 'H315', 'H319', 'H335']
0
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O.O.O.O.O.O.[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1
10486-00-7
['H302', 'H318', 'H332', 'H335', 'H360']
0
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COC(=O)c1ccccc1Cl
610-96-8
null
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CC/C=C/CCO
928-97-2
['H226', 'H319']
0
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[I-].[I-].[Eu++]
22015-35-6
null
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CCCC[Sn](CCCC)(CCCC)CC=C
24850-33-7
['H301', 'H312', 'H315', 'H319', 'H360', 'H372', 'H373', 'H400', 'H410']
0
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