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
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
[Bi]
7440-69-9
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
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
OCCCCCO
111-29-5
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCOC(=O)C#CC(=O)OCC
762-21-0
['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
CNC(=O)c1ccccc1
613-93-4
['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
null
93489-13-5
['H302', 'H312', 'H315', 'H317', 'H319', 'H332', 'H334', '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
1
0
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Cn1ccnc1
616-47-7
['H302', 'H311', '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
1
0
0
1
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=C(NCc1ccccc1)c2ccccc2
1485-70-7
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
ClC(Cl)(Cl)C(Cl)(Cl)Cl
67-72-1
['H319', '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
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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
1
0
0
0
0
0
0
1
1
0
0
[Cl].COC(=O)C(N)Cc1ccc(O)cc1
3417-91-2
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
null
207386-91-2
['H302']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
O=C(Oc1ccccc1)Oc2ccccc2
102-09-0
['H302', 'H400', '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
1
0
1
0
[Li+].[Li+].[O-][O-]
12031-80-0
['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
2237-14-1
['H228', 'H301', 'H314', 'H317', 'H318', 'H331', 'H335', 'H341', 'H400', 'H410']
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
1
0
0
0
0
0
1
0
1
1
0
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
O=C1N[S](=O)(=O)c2ccccc12
81-07-2
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
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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
[Mg++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
10034-81-8
['H272', 'H315', 'H319', '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
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCOC(C)OCC
105-57-7
['H225', 'H315', 'H319']
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
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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
0
0
0
0
0
0
null
84133-50-6
['H302', 'H315', '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
0
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C[Si](C)(Cl)CCl
1719-57-9
['H225', 'H302', 'H314', 'H318']
0
0
0
0
0
0
0
0
1
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
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0
1
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0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
O.[Na+].[Na+].[Na+].[O-]C(=O)CN(CC([O-])=O)CC([O-])=O
18662-53-8
['H302', 'H319', 'H351']
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
0
0
0
0
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0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
O=C1CCCN1
616-45-5
['H319', 'H360']
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
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
[H+].[Cl-].NC(C=O)C(O)C(O)C(O)CO
66-84-2
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
null
1415-93-6
null
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
FC(F)(F)C(=O)OC(=O)C(F)(F)F
407-25-0
['H314', 'H318', 'H332']
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
1
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
null
358730-89-9
['H360', 'H400', 'H410']
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
1
0
0
0
0
0
1
1
0
0
CN(CC(O)=O)CC(O)=O
4408-64-4
['H315', 'H319', '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
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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[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
32449-92-6
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
0
0
0
0
0
0
0
0
0
0
0
0
Clc1cccc(Cl)c1
541-73-1
['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
NC(=O)c1cn[nH]c1N.NC(=O)c2cn[nH]c2N.O[S](O)(=O)=O
27511-79-1
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
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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
0
0
0
0
[Cl-].[Cl-].[Cl-].[Os+3]
13444-93-4
['H301', 'H311', 'H314', 'H318', 'H331']
0
0
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCC[C@H](O)CO
6920-22-5
['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
CC(C)CS
513-44-0
['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
[Cl].COc1ccccc1N2CCNCC2
5464-78-8
['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
[Cr++].[cH-]1cccc1.[cH-]2cccc2
1271-24-5
['H302', 'H312', 'H314', 'H317', '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
1
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Ic1cccc(I)c1
626-00-6
['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
CC(O)C#C
2028-63-9
['H225', 'H300', 'H310', 'H315', 'H318', 'H330']
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
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CC[S](=O)(=O)C=C
1889-59-4
['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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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
COc1ccc2[nH]cc(CCN)c2c1
608-07-1
['H302']
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CCCCCCCCCCCCCCCCC=C
112-88-9
['H304']
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BrCCCC#N
5332-06-9
null
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
0
0
0
0
0
0
0
0
0
O.O.O.O.O.O.[Co++].[O-][N+]([O-])=O.[O-][N](=O)=O
10026-22-9
['H272', 'H302', 'H317', 'H318', 'H334', 'H341', 'H350', 'H360', 'H373', 'H400', 'H410']
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
0
1
1
0
0
0
0
1
0
0
0
1
1
0
1
0
0
0
0
1
1
1
0
0
Oc1ccc2[nH]ccc2c1
1953-54-4
['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
OC(=O)C(c1ccccc1)(c2ccccc2)c3ccccc3
595-91-5
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
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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
0
0
0
0
0
O.O.O.O.O.[Bi+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O
10035-06-0
['H272', '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
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
CC(=O)NC(C(O)=O)C(C)(C)S
15537-71-0
['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
COc1ccc(Br)cc1
104-92-7
['H302', '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
1
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
CCOc1ccc(Br)cc1
588-96-5
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
null
90076-65-6
['H301', 'H311', 'H314', 'H318', '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
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
OC(=O)c1cc(SSc2ccc(c(c2)C(O)=O)[N+]([O-])=O)ccc1[N+]([O-])=O
69-78-3
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
CC1(C)COC(=O)C1O
599-04-2
['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
CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2
35836-73-8
['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.O.O.O.O.O.O.O.O.[Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N](=O)=O
7784-27-2
['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
Fc1cccc(F)c1Br
64248-56-2
['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
[Ca++].[Ca++].[Ca++].[O-][P]([O-])([O-])=O.[O-][P]([O-])([O-])=O
7758-87-4
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
O.[Na].O[P](O)(O)=O
10049-21-5
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
[Ba++].[O-]C([O-])=O
513-77-9
['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
OC(c1ccccc1)(c2ccccc2)C(O)(c3ccccc3)c4ccccc4
464-72-2
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1
1778-02-5
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Brc1ccccc1
108-86-1
['H226', 'H315', 'H411']
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
CCO\C=C/C#N
61310-53-0
['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
CCN(CC)CN(CC)CC
102-53-4
['H226', 'H314', 'H318']
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
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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
OCCc1cccc2ccccc12
773-99-9
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
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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
0
0
0
0
0
0
0
[Na+].[Na+].[O-][S](=O)(=O)c1ccc2NC(/C(=O)c2c1)=C\3Nc4ccc(cc4C3=O)[S]([O-])(=O)=O
860-22-0
['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
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0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
COc1ccccc1CC(O)=O
93-25-4
['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
Nc1ccc(Cl)cc1I
63069-48-7
['H301', 'H315', '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
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
1
0
[H+].[Cl-].CNO
4229-44-1
['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
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0
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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
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0
0