Split (1)

train · 6.42k rows

SMILES stringlengths 1 1.49k ⌀	cas_nr stringlengths 7 12	h_statements stringlengths 8 136 ⌀	H225 int64 0 1	H240 int64 0 1	H302 int64 0 1	H304 int64 0 1	H314 int64 0 1	H315 int64 0 1	H317 int64 0 1	H318 int64 0 1	H319 int64 0 1	H330 int64 0 1	H332 int64 0 1	H334 int64 0 1	H335 int64 0 1	H336 int64 0 1	H373 int64 0 1	H400 int64 0 1	H410 int64 0 1	H411 int64 0 1
[H+].[H+].[Cl-].[Cl-].NC(=N)c1ccc(N)cc1	2498-50-2	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O[S]([O-])(=O)=O)[C@H](O3)O[C@@H]4[C@@H](O)[C@@H](O[C@H](CO)[C@@H]4O[S]([O-])(=O)=O)O[C@H]5[C@H]6CO[C@@H]5[C@@H](O[S]([O-])(=O)=O)[C@@H](O)O6)[C@H](O)[C@@H](O)[C@H]1O[S]([O-])(=O)=O	9062-07-1	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC(C)CC	589-81-1	['H225', 'H304', 'H315', 'H336', 'H400', 'H410']	1	0	0	1	0	1	0	0	0	0	0	0	0	1	0	1	1	0
ClC(=O)c1ccc(Cl)cc1Cl	89-75-8	['H314', 'H318']	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0
COc1ccc(C=O)cc1	123-11-5	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)c1ccccc1F	445-27-2	['H315', 'H319']	0	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0
CC(N=C=O)c1ccccc1	33375-06-3	['H315', 'H317', 'H319', 'H330', 'H334', 'H335']	0	0	0	0	0	1	1	0	1	1	0	1	1	0	0	0	0	0
[O-][N+](=O)c1cccc(C=O)c1	99-61-6	['H302', 'H411']	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1
OC(=O)c1c(F)c(F)c(F)c(F)c1F	602-94-8	['H315', 'H319', 'H335']	0	0	0	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0
CN\1c2ccccc2C(C)(C)C1=C\C=O	84-83-3	['H315', 'H319', 'H335']	0	0	0	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0
Nc1nc(N)nc(n1)c2ccccc2	91-76-9	['H302', 'H319', 'H332']	0	0	1	0	0	0	0	0	1	0	1	0	0	0	0	0	0	0
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	507-63-1	['H315', 'H319', 'H335']	0	0	0	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0
[Na+].F[B-](F)(F)F	13755-29-8	['H314', 'H318']	0	0	0	0	1	0	0	1	0	0	0	0	0	0	0	0	0	0
Oc1ccc(cc1)C2(NC(=O)NC2=O)c3ccccc3	2784-27-2	['H315', 'H319', 'H335']	0	0	0	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0
Cc1[nH]nc(C)c1	67-51-6	['H302', 'H373']	0	0	1	0	0	0	0	0	0	0	0	0	0	0	1	0	0	0
Cc1ccc(c(O)c1)C(C)(C)C	88-60-8	['H302', 'H315', 'H319', 'H335']	0	0	1	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0
[Fe++].[O-]C(=O)\C=C/C([O-])=O	141-01-5	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Oc1ccc2C=CC(=O)Oc2c1	93-35-6	['H240']	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
BrC12CC3CC(CC(C3)C1)C2	768-90-1	null	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
CO[C@H](C([O-])=O)c1ccccc1	26164-26-1	['H315', 'H319', 'H335']	0	0	0	0	0	1	0	0	1	0	0	0	1	0	0	0	0	0

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