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
N1c2ccccc2C=Cc3ccccc13
256-96-2
['H302', '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
0
0
0
1
0
null
331753-56-1
['H301', 'H332', '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
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
24967-27-9
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
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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
0
0
0
0
0
0
CCOC(OCC)(OCC)c1ccccc1
1663-61-2
['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
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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
OCc1ccc(cc1)[N+]([O-])=O
619-73-8
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
null
14284-92-5
['H302', 'H312', 'H315', 'H319', 'H332', 'H335', '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
1
0
0
0
1
0
1
0
0
1
0
0
1
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
CSCCC(N)C(O)=O
63-68-3
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
Cc1ccc(O)c(N)c1
95-84-1
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
CCCOC(=O)c1ccc(O)cc1
94-13-3
['H280']
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
0
0
0
0
0
CCCC[Si](C)(C)N(C)C(=O)C(F)(F)F
77377-52-7
['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
[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O
100-25-4
['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
O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cr+3]
10025-73-7
['H290', 'H302', 'H317', '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
1
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
1
0
[H+].[Cl-].CCCN
556-53-6
['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
O=C=Nc1ccccc1
103-71-9
['H226', 'H302', 'H314', 'H317', 'H318', 'H330', '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
0
1
0
0
0
0
1
0
1
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC(=O)c1ccc(Cl)nc1
5326-23-8
['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
CC1COC(=O)O1
108-32-7
['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
[O-]C(=O)C[NH+](CC([O-])=O)[C@@H]1CCCC[C@H]1[NH+](CC([O-])=O)CC([O-])=O
125572-95-4
['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(C=C)C=C
922-65-6
['H226', 'H302', 'H317', 'H318', 'H341', 'H351', '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
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
1
0
0
[S--].[Ba++]
21109-95-5
['H290', 'H301', 'H314', 'H318', 'H332', '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
1
0
1
0
0
0
0
0
1
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ClCC(=O)Nc1ccccc1
587-65-5
['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
O[P](O)(=O)N[P](O)(O)=O
26039-10-1
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=CC=[P](c1ccccc1)(c2ccccc2)c3ccccc3
2136-75-6
['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
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0
0
0
0
0
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
C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
500-38-9
['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
[Cl-].[NH3+]C1CCCc2ccccc12
2217-40-5
['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
CC(C)(C)OC(=O)NO
36016-38-3
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
[Li+].[H-].CNC
3585-33-9
['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
Nc1ccc2NC(=S)Sc2c1
7442-07-1
['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
Nc1ccc(CCC(O)=O)cc1
2393-17-1
['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
CC1CCC(=O)N1C
5075-92-3
['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
Brc1cc2ccccc2c3ccccc13
573-17-1
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
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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
CC(C)(O)C#N
75-86-5
['H300', 'H310', 'H330', '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
0
1
1
0
0
null
139754-38-4
['H302', 'H315', 'H319', '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
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COc1cc(CCC(O)=O)cc(OC)c1OC
25173-72-2
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
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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
[F-].[Rb+]
13446-74-7
['H302', 'H312', 'H332', '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
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
OC(=O)c1ccc(cc1)c2ccccc2
92-92-2
['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
null
206996-61-4
['H315', 'H319', 'H335', '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
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
C1CC(CCN1)c2ccncc2
581-45-3
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
OC(CC(O)=O)C(O)=O
636-61-3
['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
0
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
[F-].[F-].[F-].[Bi+3]
7787-61-3
['H314', 'H318']
0
0
0
0
0
0
0
0
0
0
0
0
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1
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
CC(=O)c1cccnc1
350-03-8
['H301', 'H315']
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
[NH3+]Cc1sccc1
27757-85-3
['H314', 'H318']
0
0
0
0
0
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0
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0
0
0
0
0
0
Nc1cc(N)nc(N)n1
1004-38-2
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
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1
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0
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1
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
[O-][N+](=O)c1ccc(Cl)nc1Cl
16013-85-7
['H315', 'H317', 'H319', 'H335']
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
null
285977-83-5
['H302', 'H351', 'H361', 'H411']
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
1
0
1
0
0
0
0
0
0
1
0
C[S](O)(=O)=O
75-75-2
['H290', 'H302', 'H312', 'H314', 'H318', 'H335']
0
0
0
0
0
0
0
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1
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0
0
0
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0
0
0
0
0
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CCCCCCCC(C)=O
821-55-6
null
0
0
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0
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0
0
0
0
0
0
0
CCOC(OCC)C(Cl)Cl
619-33-0
['H226', 'H315', 'H319', 'H335']
0
0
0
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
S(Sc1ccccn1)c2ccccn2
2127-03-9
['H315', 'H319', 'H335']
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
1
0
0
0
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0
0
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0
0
0
0
0
0
0
0
null
9032-75-1
['H334']
0
0
0
0
0
0
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1
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0
0
0
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0
0
0
0
0
0
0
0
0
null
1282-37-7
['H314', 'H318']
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
NCC1CCCCC1
3218-02-8
['H226', 'H314', 'H318']
0
0
0
0
0
0
0
0
0
1
0
0
0
0
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0
0
0
0
0
0
Oc1ccc(F)cc1
371-41-5
['H302', 'H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
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0
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0
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[O--].[O--].[O--].[Nd+3].[Nd+3]
1313-97-9
null
0
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Br\C=C\c1ccccc1
103-64-0
['H302']
0
0
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0
0
CC(C)(C)OC(=O)C(CCC(O)=O)NC(=O)OCC1c2ccccc2c3ccccc13
71989-18-9
null
0
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Cc1cccc(C)c1N=C=S
19241-16-8
['H302', 'H315', 'H317', 'H319', 'H335']
0
0
0
0
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0
0
0
0
0
0
0
OC1C(O)C(O)C(O)C(O)C1O
643-12-9
null
0
0
0
0
0
0
0
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[O-][N+](=O)c1c2ccccc2cc3ccccc13
602-60-8
null
0
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[Cl-].[Cl-].[Pd++].CC#N.CC#N
14592-56-4
['H301', 'H311', 'H331']
0
0
0
0
0
0
0
0
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
BrCC1CO1
3132-64-7
['H226', 'H301', 'H311', 'H314', 'H317', 'H318', 'H331', 'H335', 'H351']
0
0
0
0
0
0
0
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1
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0
0
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0
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O=Cc1[nH]ccc1
1003-29-8
null
0
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C\C=C(/C)C(Cl)=O
35660-94-7
['H226', 'H302', 'H314', 'H318', 'H331']
0
0
0
0
0
0
0
0
0
1
0
0
0
0
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0
0
0
[I-]([n+]1ccccc1)[n+]2ccccc2
15656-28-7
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
360-68-9
null
0
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ClCC(=C)CCl
1871-57-4
['H226', 'H301', 'H315', 'H319', 'H330', 'H335']
0
0
0
0
0
0
0
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0
1
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COC(=O)c1ccc(I)cc1
619-44-3
['H411']
0
0
0
0
0
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