source_row,mol_id,original_smiles,label,structure_status,standardized_smiles,identity,scaffold_group,removed_fragments,error,disposition,retained_identity_id,identity_split
752,TOX28711,O=C(N[C@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0.0,valid,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0,,conflicting_identity_labels,,
755,TOX28712,O=C(N[C@@H]1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,1.0,valid,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,O=C(NC1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1,0,,conflicting_identity_labels,,
916,TOX4538,O=C1c2c(O)cccc2Cc2cccc(O)c21,0.0,valid,Oc1cccc2cc3cccc(O)c3c(O)c12,Oc1cccc2cc3cccc(O)c3c(O)c12,c1ccc2cc3ccccc3cc2c1,0,,conflicting_identity_labels,,
1207,TOX686,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,,valid,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,missing_label,,
1802,TOX7321,O=S(=O)([O-])c1ccc(O)cc1,0.0,valid,O=S(=O)(O)c1ccc(O)cc1,O=S(=O)(O)c1ccc(O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
2029,TOX24758,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21,1.0,valid,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,c1ccc(-c2c[nH]c3ccccc23)cc1,0,,conflicting_identity_labels,,
2384,TOX29302,CCCC[n+]1ccc(C)cc1,1.0,valid,CCCC[n+]1ccc(C)cc1,CCCC[n+]1ccc(C)cc1,c1cc[nH+]cc1,0,,conflicting_identity_labels,,
2913,TOX28650,CC(C)Cc1ccc([C@H](C)C(=O)O)cc1,0.0,valid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,CC(C)Cc1ccc(C(C)C(=O)O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
3500,TOX20783,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,1.0,valid,C=CC(C)(O)CC/C=C(\C)CCC=C(C)C,C=CC(C)(O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,conflicting_identity_labels,,
3510,TOX22322,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-],1.0,valid,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,CCCCCCC(O)CC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,conflicting_identity_labels,,
3755,TOX27239,C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,0.0,valid,C=CC(C)(O)CC/C=C(/C)CCC=C(C)C,C=CC(C)(O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,conflicting_identity_labels,,
3867,TOX636,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0.0,valid,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,c1ccc(-c2c[nH]c3ccccc23)cc1,0,,conflicting_identity_labels,,
4592,TOX6231,Oc1cccc2cc3cccc(O)c3c(O)c12,1.0,valid,Oc1cccc2cc3cccc(O)c3c(O)c12,Oc1cccc2cc3cccc(O)c3c(O)c12,c1ccc2cc3ccccc3cc2c1,0,,conflicting_identity_labels,,
4780,TOX21567,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,0.0,valid,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,CCCCCCC(O)CC=CCCCCCCCC(=O)O,__ACYCLIC__,0,,conflicting_identity_labels,,
4895,TOX732,CC(C)Cc1ccc(C(C)C(=O)O)cc1,1.0,valid,CC(C)Cc1ccc(C(C)C(=O)O)cc1,CC(C)Cc1ccc(C(C)C(=O)O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
5336,TOX2247,C=CC(C)(O)CCC=C(C)CCC=C(C)C,1.0,valid,C=CC(C)(O)CCC=C(C)CCC=C(C)C,C=CC(C)(O)CCC=C(C)CCC=C(C)C,__ACYCLIC__,0,,conflicting_identity_labels,,
5812,TOX26421,O=S(=O)(O)c1ccc(O)cc1,1.0,valid,O=S(=O)(O)c1ccc(O)cc1,O=S(=O)(O)c1ccc(O)cc1,c1ccccc1,0,,conflicting_identity_labels,,
7316,TOX29131,CCCC[n+]1ccc(C)cc1.F[B-](F)(F)F,0.0,valid,CCCC[n+]1ccc(C)cc1,CCCC[n+]1ccc(C)cc1,c1cc[nH+]cc1,1,,conflicting_identity_labels,,
7375,TOX687,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.0,valid,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,conflicting_identity_labels,,
7378,TOX685,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0,valid,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,conflicting_identity_labels,,
7379,TOX684,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,1.0,valid,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,0,,conflicting_identity_labels,,
