smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(CC(=O)C=C(O)c1ccccc1)=Nc1ccc(Cl)cc1	ZINC000100478305	563551042	/nfs/dbraw/zinc/55/10/42/563551042.db2.gz	REGQHMXYKZEPGI-DEDYPNTBSA-N	0	2	313.784	4.665	40	30		DJEBLN
Cc1cc(NC(=S)SC(C)C)ccc1Br	ZINC000006484546	181345154	/nfs/dbraw/zinc/34/51/54/181345154.db2.gz	FYEQSFZOWCLDJX-UHFFFAOYSA-N	0	2	304.278	4.816	40	30		DJEBLN
CC(CC(=O)C=C(O)c1ccccc1)=Nc1ccc(Cl)cc1	ZINC000100478307	563550842	/nfs/dbraw/zinc/55/08/42/563550842.db2.gz	REGQHMXYKZEPGI-MOSHPQCFSA-N	0	2	313.784	4.665	40	30		DJEBLN
O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O	ZINC000409097152	257222861	/nfs/dbraw/zinc/22/28/61/257222861.db2.gz	LQBHUTNWAIIDCA-DEDYPNTBSA-N	0	2	318.332	4.718	40	30		DJEBLN
O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ccccc3)cc2)ccc1O	ZINC000408961772	257225561	/nfs/dbraw/zinc/22/55/61/257225561.db2.gz	DWRUUUCZYBUSCW-DEDYPNTBSA-N	0	2	318.332	4.718	40	30		DJEBLN
CCCCCCCCCCC(=O)C=C(O)c1c(O)cccc1O	ZINC000001616954	563288104	/nfs/dbraw/zinc/28/81/04/563288104.db2.gz	NCZAVPKHTDWZMN-UHFFFAOYSA-N	0	2	320.429	4.771	40	30		DJEBLN
CCCCCC(=CN=Nc1nc(C)cc(=O)[nH]1)Cc1ccccc1	ZINC000008619307	519921484	/nfs/dbraw/zinc/92/14/84/519921484.db2.gz	PJLHLMWDNLVTGO-DVAGZOOOSA-N	0	2	324.428	4.552	40	30		DJEBLN
CCCCCCCCCCCC(=O)C(=O)c1ccc(O)cc1O	ZINC000001563294	568412273	/nfs/dbraw/zinc/41/22/73/568412273.db2.gz	YUOWXXUSJKVRHV-UHFFFAOYSA-N	0	2	320.429	4.771	40	30		DJEBLN
Cc1cc(C(C)(C)C)cc(C)c1C(O)=C(C#N)C(=O)C(C)(C)C	ZINC000101002328	563555337	/nfs/dbraw/zinc/55/53/37/563555337.db2.gz	XJWAYHHXRAWYEA-HNNXBMFYSA-N	0	2	313.441	4.539	40	30		DJEBLN
Cc1cc(/C=N/c2ccc3ccccc3c2)c(O)c([N+](=O)[O-])c1	ZINC000003148071	563942454	/nfs/dbraw/zinc/94/24/54/563942454.db2.gz	RJULDGRNKQSOJH-YBFXNURJSA-N	0	2	306.321	4.513	40	30		DJEBLN
CC[C@@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O	ZINC000005907522	563924481	/nfs/dbraw/zinc/92/44/81/563924481.db2.gz	IBHHPLUVLCUOMN-OTGIAGGSSA-N	0	2	312.369	4.873	40	30		DJEBLN
Oc1ccc2ccccc2c1CN=Nc1ccc2ccccc2n1	ZINC000005010916	563960025	/nfs/dbraw/zinc/96/00/25/563960025.db2.gz	TWWDFHURQFXRJN-BKUYFWCQSA-N	0	2	313.360	4.540	40	30		DJEBLN
CC[C@H](C)c1ccccc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O	ZINC000005908039	563924464	/nfs/dbraw/zinc/92/44/64/563924464.db2.gz	IBHHPLUVLCUOMN-MDBUFAAASA-N	0	2	312.369	4.873	40	30		DJEBLN
CC(=CC(=O)c1ccccc1)Nc1cccc(Br)c1	ZINC000032100282	182634619	/nfs/dbraw/zinc/63/46/19/182634619.db2.gz	RNENZBMWXAUSDR-ZRDIBKRKSA-N	0	2	316.198	4.648	40	30		DJEBLN
CCCCc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1	ZINC000006398061	181337298	/nfs/dbraw/zinc/33/72/98/181337298.db2.gz	HPQRRJPFYSWJRP-XDHOZWIPSA-N	0	2	312.369	4.702	40	30		DJEBLN
CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O	ZINC000001611537	519986333	/nfs/dbraw/zinc/98/63/33/519986333.db2.gz	LTADLMJNGHICOX-UHFFFAOYSA-N	0	2	308.418	4.757	40	30		DJEBLN
Cc1cc(C(C)(C)C)cc(C)c1C(O)=C(C#N)C(=O)C(C)(C)C	ZINC000101002326	563555427	/nfs/dbraw/zinc/55/54/27/563555427.db2.gz	XJWAYHHXRAWYEA-OAHLLOKOSA-N	0	2	313.441	4.539	40	30		DJEBLN