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
[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]
7550-45-0
['H314', 'H318', '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
0
0
0
0
0
1
0
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
null
188595-68-8
['H225', 'H315']
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
1
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[S](=O)(=O)C=C
77-77-0
['H300', 'H310', '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
1
0
0
0
1
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
OCCCCCc1ccccc1
10521-91-2
['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
[n-]1nnc(n1)c2ccccc2
18039-42-4
['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
NCCc1ccc(O)cc1
51-67-2
['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
null
12035-36-8
['H272', 'H317', 'H350', 'H372']
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
0
0
1
0
0
0
0
0
1
0
0
0
0
0
CC(C)(C)c1ccncc1
3978-81-2
['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
OCC1CCC2C3CC(CC3CO)C12
26896-48-0
['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
[NH4+].[I-]
12027-06-4
['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
NCC(=O)NCC(=O)NCC(O)=O
556-33-2
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
O=CNC(NC=O)NC=O
4774-33-8
['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=[Zn]
1314-13-2
['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
0
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
0
BrCBr
74-95-3
['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
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
[NH4+].CC([O-])=O
631-61-8
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COc1cccc(c1)N2CCNCC2
16015-71-7
['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
[Na+].[O-]C(=O)C(Cl)(Cl)Cl
650-51-1
['H335', 'H351', '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
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
1
1
0
0
[Na+].CC([O-])=O
127-09-3
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
CNN
60-34-4
['H225', 'H300', 'H310', 'H314', 'H318', 'H330', 'H350', 'H400', 'H410']
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
1
0
0
1
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
1
0
0
COc1ccc2NC(=S)Nc2c1
37052-78-1
['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
CC1OC(=O)C(C)OC1=O
95-96-5
['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--].[O--].[O--].[Lu+3].[Lu+3]
12032-20-1
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
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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
CCC(C(O)=O)c1ccccc1
90-27-7
['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
COC1OCCO1
19693-75-5
['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
CCCCCCCCCCCCSC
3698-89-3
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
0
0
0
0
0
CC1(C)[C@H]2CC[C@](C)(C2)C1=O
7787-20-4
['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
OB(O)O
10043-35-3
['H360']
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
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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
C[Si](C)Cl
1066-35-9
['H224', 'H261', 'H314', 'H318', 'H331']
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
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
null
18851-33-7
['H301', '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
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
1
0
0
CC(Br)=C
557-93-7
['H225', 'H315', 'H319', '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
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)=CCC\C(C)=C\C(O)=O
459-80-3
['H312', '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
1
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
Cc1ccc(cc1)[S](O)(=O)=O.c2ccncc2
24057-28-1
null
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N#Cc1c2ccccc2cc3ccccc13
1210-12-4
['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
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1
0
0
0
1
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
OCCCCCCCCCCCCO
5675-51-4
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
0
0
0
CCOC(CN(C)C)OCC
3616-56-6
['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
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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
Cc1ccc(O)c(F)c1
452-81-3
['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
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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
CCOC(=O)C(CC)(CC)C(=O)OCC
77-25-8
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
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0
0
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0
0
0
0
0
0
COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
128-62-1
['H302', 'H336']
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
0
0
0
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0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C[Si](C)(C)CCO
2916-68-9
['H226']
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(=O)c1ccc(cc1)c2ccccc2
92-91-1
['H315', 'H319']
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
0
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0
0
0
0
0
0
0
0
0
0
0
0
Brc1ccc(I)cc1
589-87-7
['H315', 'H319']
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
CCN(CC)CC
121-44-8
['H225', 'H302', 'H311', 'H314', 'H318', 'H331', 'H335']
0
0
0
0
0
0
0
0
1
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1
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0
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0
0
0
0
0
0
0
0
0
0
OC(=O)c1cocc1
488-93-7
['H315', 'H319']
0
0
0
0
0
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0
0
0
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0
0
0
0
0
0
0
0
0
0
0
[K+].O[I](=O)=O.[O-][I](=O)=O
13455-24-8
['H272', 'H290', '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
[Na+].COc1cc(O)c(cc1[S]([O-])(=O)=O)C(=O)c2ccccc2
4065-45-6
['H315', 'H319']
0
0
0
0
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0
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0
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0
0
0
0
0
0
CCNc1ccccc1
103-69-5
['H301', 'H311', 'H331', 'H373']
0
0
0
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0
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0
1
0
0
0
0
C[Si](C)(C)n1ccnc1
18156-74-6
['H225', 'H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
1
0
0
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1
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0
1
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0
0
0
0
0
0
0
0
0
0
0
0
0
O.O.O.O.O.[Cu++].[O-][S]([O-])(=O)=O
7758-99-8
['H302', 'H318', 'H400', 'H410']
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
1
1
0
0
CC(C)c1cccc(C(C)C)c1N
24544-04-5
['H319']
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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1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
[NH4+].[Br-]
12124-97-9
['H319']
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
OC(=O)CCc1c[nH]c2ccccc12
830-96-6
null
0
0
0
0
0
0
0
0
0
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0
C1CCC=CCC1
628-92-2
['H225']
0
0
0
0
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0
1
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0
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0
0
0
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(O)=O
957-68-6
['H317', 'H334']
0
0
0
0
0
0
0
0
0
0
0
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1
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0
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0
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0
0
0
0
0
CO[Si](CCCBr)(OC)OC
51826-90-5
['H315', 'H319', 'H335']
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
0
0
[Ag+].F[B-](F)(F)F
14104-20-2
['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
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
355-02-2
null
0
0
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OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
130-85-8
null
0
0
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0
CC(=O)C(C)(C)O
115-22-0
['H226']
0
0
0
0
0
0
0
0
0
1
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NCCc1ccc(cc1)[S](N)(=O)=O
35303-76-5
['H290', 'H315', 'H319']
0
0
0
0
0
0
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0
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0
0
0
0
0
0
0
[H+].[H+].[Cl-].[Cl-].Nc1cccc(N)c1
541-69-5
['H301', 'H311', 'H317', 'H319', 'H331', 'H341', 'H400', 'H410']
0
0
0
0
0
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0
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0
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1
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0
0
0
0
0
0
0
1
1
0
0
NC([Se])=N
630-10-4
['H300', 'H331', 'H373', 'H400', 'H410']
0
0
0
0
0
0
0
0
0
0
0
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1
1
1
0
0
CCOc1ccccc1CN
37806-29-4
['H315', 'H319', 'H335']
0
0
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0
0
CCC(O)(CC)CC
597-49-9
['H226']
0
0
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NC(N)=O
57-13-6
null
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CCCCCCCCCC(O)=O
334-48-5
['H315', 'H319']
0
0
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0
CC(=O)Oc1ccc(C=O)cc1
878-00-2
['H315', 'H319', 'H335']
0
0
0
0
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