smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1ccn(O)c(=O)n1Cc1ccccc1	ZINC000045286800	183004003	/nfs/dbraw/zinc/00/40/03/183004003.db2.gz	WSQAYXUOXHJDKE-UHFFFAOYSA-N	0	2	218.212	0.296	1	0		BCAFLN
CC[C@H](C(=O)[O-])C1=c2ccccc2=[NH+]C1	ZINC000306121936	171234828	/nfs/dbraw/zinc/23/48/28/171234828.db2.gz	NKYFPILXUPNSSA-QMMMGPOBSA-N	0	2	203.241	0.581	2	0		BCAFLN
COc1ccc2c(c1)[nH]cc(-c1nn[nH]n1)c2=O	ZINC000095318032	175202633	/nfs/dbraw/zinc/20/26/33/175202633.db2.gz	IKCAICINBIOLSG-UHFFFAOYSA-N	0	2	243.226	0.717	1	0		BCAFLN
Cc1ccccc1N1CCn2c1n[nH]c(=O)c2=O	ZINC000101108519	179295622	/nfs/dbraw/zinc/29/56/22/179295622.db2.gz	FEUFIBGFJGPUKD-UHFFFAOYSA-N	0	2	244.254	0.392	1	0		BCAFLN
O[C@@H]1SC2=[SH][C@@H](O)SC2=[SH]1	ZINC000306122517	183249431	/nfs/dbraw/zinc/24/94/31/183249431.db2.gz	VRRLGXMNNFZSCU-JPYJGEKTSA-N	0	2	212.342	0.758	2	0		BCAFLN
CCOC(=O)C=C([O-])c1[nH+]ccn1CCOC	ZINC000084670070	170197433	/nfs/dbraw/zinc/19/74/33/170197433.db2.gz	UHHBRGBCNUZAFO-UHFFFAOYSA-N	0	2	240.259	0.665	1	0		BCAFLN
CNC(=O)Nc1ccccc1[C@@H]1OC(=O)NC1=O	ZINC000027861834	173293203	/nfs/dbraw/zinc/29/32/03/173293203.db2.gz	HDAZMONPDJYAMT-QMMMGPOBSA-N	0	2	249.226	0.745	1	0		BCAFLN
CC[S@@](=O)[C@H](C(=O)[O-])[NH+]1CCC(C)CC1	ZINC000205425385	348515237	/nfs/dbraw/zinc/51/52/37/348515237.db2.gz	XUBGMSJXTNTXMW-RFAUZJTJSA-N	0	2	233.333	0.898	2	0		BCAFLN
[O-][n+]1nc2ccnn2c2cc(O)ccc21	ZINC000038916926	183318426	/nfs/dbraw/zinc/31/84/26/183318426.db2.gz	XPMDZFKXRUHEEU-UHFFFAOYSA-N	0	2	202.173	0.222	1	0		BCAFLN
CCOC(=O)c1nc2onc(C)c2c(=O)[nH]1	ZINC000021365041	170307108	/nfs/dbraw/zinc/30/71/08/170307108.db2.gz	CJRKNMHZSIVXCN-UHFFFAOYSA-N	0	2	223.188	0.809	1	0		BCAFLN
Cc1c(O)c(=O)n(-c2ccccc2)n1C	ZINC000104855513	176041624	/nfs/dbraw/zinc/04/16/24/176041624.db2.gz	SPKAAVODBUNOOV-MRVPVSSYSA-N	0	2	204.229	0.838	2	0		BCAFLN
COc1cccc(NC(=O)c2nn[nH]n2)c1O	ZINC000100945480	175278221	/nfs/dbraw/zinc/27/82/21/175278221.db2.gz	OZXMQUISYKBFKS-UHFFFAOYSA-N	0	2	235.203	0.166	1	0		BCAFLN
O=C1NC(=O)[C@H](c2ccc3c(c2)OCO3)O1	ZINC000027872857	182792941	/nfs/dbraw/zinc/79/29/41/182792941.db2.gz	TZYLURNGAZGSOL-QMMMGPOBSA-N	0	2	221.168	0.723	1	0		BCAFLN
CNC(=O)Nc1ccccc1[C@H]1OC(=O)NC1=O	ZINC000027861840	173293008	/nfs/dbraw/zinc/29/30/08/173293008.db2.gz	HDAZMONPDJYAMT-MRVPVSSYSA-N	0	2	249.226	0.745	1	0		BCAFLN
CC[S@@](=O)[C@@H](C(=O)[O-])[NH+]1CCC(C)CC1	ZINC000205425359	388583747	/nfs/dbraw/zinc/58/37/47/388583747.db2.gz	XUBGMSJXTNTXMW-BJOHPYRUSA-N	0	2	233.333	0.898	2	0		BCAFLN
CC[S@](=O)[C@H](C(=O)[O-])[NH+]1CCC(C)CC1	ZINC000205425400	348515249	/nfs/dbraw/zinc/51/52/49/348515249.db2.gz	XUBGMSJXTNTXMW-PSLIRLAXSA-N	0	2	233.333	0.898	2	0		BCAFLN
COc1ccc(-c2nc(N)nc(N)n2)c(O)c1	ZINC000036387977	175039292	/nfs/dbraw/zinc/03/92/92/175039292.db2.gz	GZZCIIGPVLBUOP-UHFFFAOYSA-N	0	2	233.231	0.417	1	0		BCAFLN
Cc1c(O)c(=O)n(-c2ccccc2)n1C	ZINC000104855515	177056561	/nfs/dbraw/zinc/05/65/61/177056561.db2.gz	SPKAAVODBUNOOV-QMMMGPOBSA-N	0	2	204.229	0.838	2	0		BCAFLN
CC[S@](=O)[C@@H](C(=O)[O-])[NH+]1CCC(C)CC1	ZINC000205425375	348515267	/nfs/dbraw/zinc/51/52/67/348515267.db2.gz	XUBGMSJXTNTXMW-VFZGTOFNSA-N	0	2	233.333	0.898	2	0		BCAFLN
CC(=O)Nc1ccccc1[C@@H]1OC(=O)NC1=O	ZINC000027878029	188110550	/nfs/dbraw/zinc/11/05/50/188110550.db2.gz	NQRAFAJRALBNII-VIFPVBQESA-N	0	2	234.211	0.953	1	0		BCAFLN
CCCCn1c(=O)nc2cc(C)[nH]n2c1=O	ZINC000103210242	169031936	/nfs/dbraw/zinc/03/19/36/169031936.db2.gz	TVXWTROIVJKTSR-UHFFFAOYSA-N	0	2	222.248	0.293	1	0		BCAFLN
O[C@@H]1SC2=[SH][C@H](O)SC2=[SH]1	ZINC000306122518	183213128	/nfs/dbraw/zinc/21/31/28/183213128.db2.gz	VRRLGXMNNFZSCU-ZXZARUISSA-N	0	2	212.342	0.758	2	0		BCAFLN
NC(=O)CC[C@@H]([NH2+]c1ccc(O)cc1)C(=O)[O-]	ZINC000015261253	571737841	/nfs/dbraw/zinc/73/78/41/571737841.db2.gz	SKLQABVRGGRTIT-SECBINFHSA-N	0	2	238.243	0.523	1	0	endogenous,in-man	BCAFLN