Datasets:
chemNLP
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msds_sigma_aldrich

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0
0
0
Cc1cc(C)c(c(C)c1)[S](Cl)(=O)=O
773-64-8
['H314', 'H318']
0
0
0
0
0
0
0
0
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0
0
0
CCCCP(CCCC)CCCC
998-40-3
['H251', 'H302', 'H314', 'H411']
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
1
0
Cc1cccc(O)c1O
488-17-5
['H315', 'H319', 'H335']
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
S1c2ccccc2Sc3ccccc13
92-85-3
null
0
0
0
0
0
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0
0
0
Cl[Si]1(Cl)CCC1
2351-33-9
['H225', 'H260', 'H314', 'H318']
0
0
0
0
0
0
0
0
1
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FC(F)(F)c1ccccc1CBr
395-44-8
['H314', 'H318']
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
N#C/C=C/c1ccccc1
1885-38-7
['H301']
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
COc1cccc(C)c1
100-84-5
['H226', 'H302']
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
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1
0
0
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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
CO[Si](CCc1ccccc1)(OC)OC
49539-88-0
['H315', 'H319', 'H335']
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cc1cc(N)c2ccccc2n1
6628-04-2
['H315', 'H319', 'H335']
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
0
1
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
[H+].[Cl-].ClCc1ccc2ccccc2n1
3747-74-8
['H302', 'H315', 'H317', 'H318']
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
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1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OC(=O)CN(C[P](O)(O)=O)C[P](O)(O)=O
2439-99-8
['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
0
0
0
0
0
0
0
0
0
0
NCc1cccc(Cl)c1
4152-90-3
['H314', 'H318']
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
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O
7536-55-2
null
0
0
0
0
0
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0
0
0
Fc1ccc(Br)c(F)c1
348-57-2
['H226', 'H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
1
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0
0
0
CC(C)=CC(C)(C)C
107-40-4
['H225', 'H411']
0
0
0
0
0
0
0
0
1
0
0
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1
0
CC(=O)c1ccc(Cl)c(Cl)c1
2642-63-9
null
0
0
0
0
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0
0
Ic1cccnc1
1120-90-7
['H315', 'H319', 'H335']
0
0
0
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0
0
[nH]1ccc2cccnc12
271-63-6
null
0
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O=C(c1ccccc1)c2ccccn2
91-02-1
null
0
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null
15230-79-2
null
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CC1CCC(C)O1
1003-38-9
['H226']
0
0
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1
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O.O.O.O.[Cl-].[Cl-].[Cl-].[In+3]
22519-64-8
['H314', 'H318']
0
0
0
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0
0
CN1CC(=O)N=C1N
60-27-5
null
0
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[H+].[Cl-].C1CSCCN1
5967-90-8
null
0
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null
99-26-3
null
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Brc1ccc(cc1)C(=O)c2ccc(Br)cc2
3988-03-2
null
0
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0
CCC(C)Nc1ccc(NC(C)CC)cc1
101-96-2
['H301', 'H315', 'H317', 'H318', 'H400', 'H410']
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
1
1
0
0
O.[Zn++].[O-][S]([O-])(=O)=O
7446-19-7
['H302', 'H318', 'H400', 'H410']
0
0
0
0
0
0
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1
1
0
0
[O-][N+](=O)c1cc(Cl)ccc1Cl
89-61-2
['H302']
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
Cc1ccc(F)cc1I
13194-67-7
['H301']
0
0
0
0
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0
0
0
0
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0
0
0
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
514-10-3
['H315', 'H319', 'H335', 'H400', 'H410']
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
1
0
0
[Br-].C(c1ccccc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4
1449-46-3
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
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0
0
0
CCCCCCCCCCI
2050-77-3
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
0
0
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0
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CC[C@H](C)[C@@H](N)C(O)=O
1509-35-9
null
0
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0
O.O.[Ca++].O[P]([O-])([O-])=O
7789-77-7
['H315', 'H319', 'H335']
0
0
0
0
0
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0
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CCc1sc(N)nn1
14068-53-2
['H315', 'H319', 'H335']
0
0
0
0
0
0
0
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0
NC(=O)c1ccc(Cl)cc1
619-56-7
['H302', 'H319']
0
0
0
0
0
0
0
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null
14941-52-7
['H225', 'H304', 'H315', 'H319', 'H340', 'H350', 'H372']
0
0
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0
1
0
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0
0
0
1
0
0
0
0
0
[Cl-].[Ag+]
7783-90-6
['H290', '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
0
0
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
OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O
39236-46-9
['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
CC[NH+]1CCC(=O)CC1
3612-18-8
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
Cc1cccc(Br)c1
591-17-3
['H226', 'H302', 'H315', 'H319', 'H331', '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
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
null
31687-58-8
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
[Cl]|[W](|[Cl])(|[Cl])(|[Cl])(|[Cl])|[Cl]
13283-01-7
['H314', '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
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
[Ag+].[O-][Cl](=O)(=O)=O
7783-93-9
['H272', 'H314', 'H318']
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
null
10031-51-3
['H272', 'H315', 'H318', '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
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC(C)(c1cccnc1)C(=O)c2cccnc2
54-36-4
['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
CCCCOC(=O)\C=C/C(=O)OCCCC
105-76-0
['H317', 'H373', '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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
COC1OC(CO)C(O)C(O)C1O
97-30-3
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
FC(F)(F)c1cc(Br)cc(c1)C(F)(F)F
328-70-1
['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
CC(=O)OCc1oc(C=O)cc1
10551-58-3
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
O=C1CC2CCC1C2
497-38-1
['H228']
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
0
0
0
0
0
0
0
0
N#Cc1cccc(c1)C#N
626-17-5
['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
CC/C=C/CC1C(CCC1=O)CC(=O)OC
39924-52-2
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
CCN(CC)CCNCCN(CC)CC
123-12-6
['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
C1CC=CCN1
694-05-3
['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
OC(=O)CCS
107-96-0
['H290', 'H301', 'H314', '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
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
0
0
0
0
FC1(F)C(=C(Cl)C(F)(F)C1(F)F)Cl
706-79-6
['H301', '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
0
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
Ic1c[nH]nc1
3469-69-0
['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
CO[Si](CCCN(C)C)(OC)OC
2530-86-1
['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
OCCO
107-21-1
['H302', '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
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
0
0
CN=C=S
556-61-6
['H301', 'H310', 'H314', 'H317', 'H318', 'H330', 'H335', '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
1
0
0
1
0
1
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
O=COc1ccccc1
1864-94-4
['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
C1Cc2ccccc2N1
496-15-1
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
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