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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1cccc2sc(N)nc12
1477-42-5
['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
Cc1cc(Br)ccc1N
583-75-5
['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
Cc1cc2[nH]cnc2cc1C
582-60-5
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(C)N(C(C)C)C(Cl)=O
19009-39-3
['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
CCOC(=O)C#CC
4341-76-8
['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
O=C1Nc2ccccc2NC1=O
15804-19-0
['H302', 'H315', '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
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
0
0
0
0
0
CCN(C(=O)N(CC)c1ccccc1)c2ccccc2
85-98-3
['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[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C
22567-21-1
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
OCCO
25322-68-3
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
[In+3].[I-].[I-].[I-]
13510-35-5
['H317', 'H361']
0
0
0
0
0
0
0
0
0
0
0
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
1
0
0
0
0
0
0
0
0
CC(C)NCc1ccccc1
102-97-6
['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
OC(=O)c1ccccc1NN=C2C=CC(=O)C=C2
1634-82-8
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
CN(C)C(=S)SC(=S)N(C)C
97-74-5
['H302', 'H317', 'H334', '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
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
[Rb]
7440-17-7
['H260', 'H314', 'H318']
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
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
O=C1C=CC(=O)N1c2ccccc2
941-69-5
['H301', '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
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
Nc1cccc(Oc2ccccc2)c1
3586-12-7
['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
Brc1ncccn1
4595-60-2
['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
Fc1ccc(Cl)cc1
352-33-0
['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
COc1cccc(I)c1
766-85-8
['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
Nc1ccccc1[N+]([O-])=O
88-74-4
['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
CC(O)CC(O)=O
300-85-6
['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
CC(C)(C)OC(=O)CC(N)C(O)=O
3057-74-7
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=C1CCCC(=O)N1
1121-89-7
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
null
868272-85-9
['H302', 'H319', 'H341', '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
0
0
0
1
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
[O-]N=O.C1CCC(CC1)[NH2+]C2CCCCC2
3129-91-7
['H228', 'H302', 'H332']
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
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
[K+].[K+].[O-][S](=O)(=O)O[S]([O-])(=O)=O
7790-62-7
['H314', 'H318', 'H330']
0
0
0
0
0
0
0
0
0
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CN1C(=O)c2ccccc2C1=O
550-44-7
['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-][N+](=O)c1ccccc1[N+]([O-])=O
528-29-0
['H300', 'H310', 'H330', '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
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
1
1
1
0
0
Oc1cc2ccccc2cc1O
92-44-4
['H302', '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
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C[C@@H]1CCC(=C(C)C)C(=O)C1
89-82-7
['H302', '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
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
Oc1c(Cl)cccc1Cl
87-65-0
['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
CCCCCCCCCCCC(O)=O
143-07-7
['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
CCN(CC)C(=O)CCl
2315-36-8
['H302', 'H311', 'H315', 'H319', 'H330', '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
1
0
0
1
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC(=O)CNC=O
2491-15-8
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
Cc1cncc(C)c1
591-22-0
['H226', 'H301', 'H312', 'H314', '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
1
0
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
[K+].CC(C)(C)[O-]
865-47-4
['H228', 'H252', 'H260', 'H314', 'H318']
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
1
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
C=CSc1ccccc1
1822-73-7
['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
Oc1cccc2ccccc12
90-15-3
['H302', 'H311', 'H315', 'H317', 'H318', 'H335', '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
1
0
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
NC#N
420-04-2
['H301', 'H311', 'H314', 'H317', 'H318', 'H351', 'H361', 'H373']
0
0
0
0
0
0
0
0
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0
0
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0
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0
0
0
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1
0
1
0
0
0
1
0
0
0
0
CNCCc1ccccn1
5638-76-6
['H315', 'H319', 'H335']
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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1
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0
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0
1
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0
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0
0
0
0
0
0
0
0
0
0
[O-][N+](=O)c1cccc(c1)[N+]([O-])=O
99-65-0
['H300', 'H310', 'H330', 'H373', 'H400', 'H410']
0
0
0
0
0
0
0
0
0
0
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0
0
0
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1
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0
1
0
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0
0
0
0
0
0
0
0
1
1
1
0
0
CCCCC(=O)c1ccc(Br)cc1
7295-44-5
null
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
ClC(=O)C1CC1
4023-34-1
['H226', 'H301', 'H314', 'H318']
0
0
0
0
0
0
0
0
0
1
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
OC(=O)C1CCC=CC1
4771-80-6
['H312', 'H314', 'H318']
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
0
0
0
0
0
0
0
0
0
0
Cc1oc(C)cc1
625-86-5
['H225', 'H302', 'H315', 'H317', 'H319', 'H335']
0
0
0
0
0
0
0
0
1
0
0
0
0
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1
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1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Oc1ccc(OC(F)(F)F)cc1
828-27-3
['H301', 'H314', 'H318']
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
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0
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0
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0
0
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0
0
0
0
0
0
[K+].[Ag+].O=C1[N-]C(=O)C=C1.O=C2[N-]C(=O)C=C2
541-59-3
['H300', 'H314', 'H317', 'H318']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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1
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1
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0
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0
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null
352-97-6
null
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
CC(=O)Cc1ccccn1
6302-02-9
['H302', 'H315', 'H318', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1cscn1
693-95-8
['H226', 'H302', 'H315', 'H318', 'H335']
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
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0
0
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0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC(=O)c1sccc1
527-72-0
null
0
0
0
0
0
0
0
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0
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0
0
0
0
0
0
0
COC(=O)c1ccc(F)cc1
403-33-8
['H302', 'H315', 'H318', 'H335', 'H411']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
1
0
0
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0
0
0
0
0
0
0
0
0
0
1
0
O=C1N(CC#C)C(=O)c2ccccc12
7223-50-9
['H302', 'H319']
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
0
0
0
0
0
0
0
0
0
0
N#Cc1cccnc1
100-54-9
['H302', 'H315', 'H318']
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
CCCC[Sn](=O)CCCC
818-08-6
['H302', 'H315', 'H317', 'H318', 'H341', 'H360', 'H370', 'H372', 'H411']
0
0
0
0
0
0
0
0
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1
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0
1
0
1
0
1
0
0
0
1
0
Clc1ccc(Br)cc1
106-39-8
null
0
0
0
0
0
0
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0
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0
0
0
0
0
BrCC1CCCO1
1192-30-9
['H302', 'H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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1
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0
0
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0
0
0
0
0
0
0
0
0
0
0
Fc1ccc(CBr)cc1
459-46-1
['H314', 'H318']
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
CCCCCCCCCCCCCCCCCC[Si](C)(C)Cl
18643-08-8
['H314', 'H318', 'H335']
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
Cl[I](Cl)Cl
865-44-1
['H290', 'H314', 'H318', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
CC(=O)c1cccc(N)c1
99-03-6
['H302']
0
0
0
0
0
0
0
0
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0
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0
0
0
F[S](=O)(=O)c1ccccc1
368-43-4
['H302', 'H312', 'H314', 'H318', 'H331']
0
0
0
0
0
0
0
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OC(=O)C1=C[NH++]([O-])[CH-]C=C1
2398-81-4
null
0
0
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CCCCCCC(CO)CCCC
3913-02-8
['H400', 'H410']
0
0
0
0
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