smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=[NH+][N-]c1ccnc2cc(Cl)ccc12)c1ccc(N)cc1	ZINC000005479920	181247928	/nfs/dbraw/zinc/24/79/28/181247928.db2.gz	SIXYGYZZIPIIQY-NHDPSOOVSA-N	0	2	310.788	4.307	10	30		DIEELN
O=[N+]([O-])c1ccc(OCc2cccc3ccccc32)c(/C=N/O)c1	ZINC000253566199	333776379	/nfs/dbraw/zinc/77/63/79/333776379.db2.gz	IQVDHVIDURBOIB-YBFXNURJSA-N	0	2	322.320	4.135	10	30		DIEELN
C=CCNC(=S)NN=Cc1c(Cl)ccc(Cl)c1Cl	ZINC000006692240	181371057	/nfs/dbraw/zinc/37/10/57/181371057.db2.gz	QKHYANPVFUPYAU-OMCISZLKSA-N	0	2	322.648	4.042	10	30		DIEELN
CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1	ZINC000005476498	181247949	/nfs/dbraw/zinc/24/79/49/181247949.db2.gz	PQBIIIVVRWCGAT-AWEZNQCLSA-N	0	2	308.381	4.088	10	30		DIEELN
O=C(/C=C\c1cccs1)c1cc(Br)ccc1O	ZINC000033448002	527659342	/nfs/dbraw/zinc/65/93/42/527659342.db2.gz	HXCSYQIVFFLNNV-XQRVVYSFSA-N	0	2	309.184	4.112	10	30		DIEELN
CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccccc2C#N)cc1	ZINC000005476499	181247943	/nfs/dbraw/zinc/24/79/43/181247943.db2.gz	PQBIIIVVRWCGAT-CQSZACIVSA-N	0	2	308.381	4.088	10	30		DIEELN
O=[N+]([O-])c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1O	ZINC000005344632	181232548	/nfs/dbraw/zinc/23/25/48/181232548.db2.gz	BNCHSOJPHNTVRM-APSNUPSMSA-N	0	2	311.124	4.358	10	30		DIEELN
CC(C)(C)/C(=N/C(=O)NC(=O)c1ccccc1)c1ccccc1	ZINC000211747813	333364277	/nfs/dbraw/zinc/36/42/77/333364277.db2.gz	KBQXFULGJCRNSV-CAPFRKAQSA-N	0	2	308.381	4.072	10	30		DIEELN
O=[N+]([O-])c1ccc(O)c(/C=N\c2cc(Cl)cc(Cl)c2)c1	ZINC000083328113	185222036	/nfs/dbraw/zinc/22/20/36/185222036.db2.gz	KKIFYNWMVTYQAC-APSNUPSMSA-N	0	2	311.124	4.358	10	30		DIEELN
Cc1ccc(-c2n[nH]c(=O)c(C#N)c2-c2ccc(C)cc2)cc1	ZINC000017174697	182078903	/nfs/dbraw/zinc/07/89/03/182078903.db2.gz	XUJIGBQTLGXGRD-UHFFFAOYSA-N	0	2	301.349	4.005	10	30		DIEELN
O=[N+]([O-])c1ccc(/N=C/c2ccc(Cl)cc2Cl)c(O)c1	ZINC000017024378	182068222	/nfs/dbraw/zinc/06/82/22/182068222.db2.gz	ACXNOFIKMILEHH-FRKPEAEDSA-N	0	2	311.124	4.358	10	30		DIEELN
CC(C)c1nc2cc(N=Cc3cc([N+](=O)[O-])ccc3O)ccc2[nH]1	ZINC000005911470	181295778	/nfs/dbraw/zinc/29/57/78/181295778.db2.gz	FBHDLSCQTPOLKJ-GIJQJNRQSA-N	0	2	324.340	4.051	10	30		DIEELN
O=C(/C=C/c1cc(Cl)ccc1O)c1cc(Cl)ccc1O	ZINC000073635049	527603077	/nfs/dbraw/zinc/60/30/77/527603077.db2.gz	VCTUEIVUGZTRIK-DAFODLJHSA-N	0	2	309.148	4.301	10	30		DIEELN