smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nc(=O)o[nH]3)c2)nc1	ZINC000013491981	562969684	/nfs/dbraw/zinc/96/96/84/562969684.db2.gz	IOBPWVWEMXSDBY-AWEZNQCLSA-N	-1	2	475.439	0.088	1	30		JCEFLM
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013834244	563000842	/nfs/dbraw/zinc/00/08/42/563000842.db2.gz	APHPFWMKTDOADY-SDBHATRESA-N	-1	2	461.437	0.585	1	30		JCEFLM
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013834244	563000841	/nfs/dbraw/zinc/00/08/41/563000841.db2.gz	APHPFWMKTDOADY-SDBHATRESA-N	-1	2	461.437	0.585	1	30		JCEFLM
N#CCCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013834245	563000881	/nfs/dbraw/zinc/00/08/81/563000881.db2.gz	ZDKZOJBCVISCCN-XNIJJKJLSA-N	-1	2	488.463	0.703	1	30		JCEFLM
N#CCCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013834245	563000879	/nfs/dbraw/zinc/00/08/79/563000879.db2.gz	ZDKZOJBCVISCCN-XNIJJKJLSA-N	-1	2	488.463	0.703	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408861	581092974	/nfs/dbraw/zinc/09/29/74/581092974.db2.gz	AYDMSLLRSYVYSO-KFWWJZLASA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408861	581092973	/nfs/dbraw/zinc/09/29/73/581092973.db2.gz	AYDMSLLRSYVYSO-KFWWJZLASA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408865	581092962	/nfs/dbraw/zinc/09/29/62/581092962.db2.gz	AYDMSLLRSYVYSO-RBSFLKMASA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408865	581092961	/nfs/dbraw/zinc/09/29/61/581092961.db2.gz	AYDMSLLRSYVYSO-RBSFLKMASA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408870	581093132	/nfs/dbraw/zinc/09/31/32/581093132.db2.gz	AYDMSLLRSYVYSO-ZNMIVQPWSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408870	581093131	/nfs/dbraw/zinc/09/31/31/581093131.db2.gz	AYDMSLLRSYVYSO-ZNMIVQPWSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408874	563043408	/nfs/dbraw/zinc/04/34/08/563043408.db2.gz	AYDMSLLRSYVYSO-RRFJBIMHSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000027408874	563043407	/nfs/dbraw/zinc/04/34/07/563043407.db2.gz	AYDMSLLRSYVYSO-RRFJBIMHSA-N	-1	2	478.350	0.147	1	30		JCEFLM
C/C=C(\C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)[C@H]2SC1	ZINC000027725680	563050490	/nfs/dbraw/zinc/05/04/90/563050490.db2.gz	ACCJAJAAJMTSPA-NWTSILKMSA-N	-1	2	481.512	0.152	1	30		JCEFLM
CC(C)=CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cnc(N)s3)[C@H]2SC1	ZINC000027737672	563050994	/nfs/dbraw/zinc/05/09/94/563050994.db2.gz	RNFIECFUFVLOET-WGHMCSAXSA-N	-1	2	481.512	0.152	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@H](O)[C@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238132	581093148	/nfs/dbraw/zinc/09/31/48/581093148.db2.gz	AYDMSLLRSYVYSO-KKUMJFAQSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@H](O)[C@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238132	581093147	/nfs/dbraw/zinc/09/31/47/581093147.db2.gz	AYDMSLLRSYVYSO-KKUMJFAQSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@H](O)[C@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238134	581092955	/nfs/dbraw/zinc/09/29/55/581092955.db2.gz	AYDMSLLRSYVYSO-SOUVJXGZSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@H](O)[C@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238134	581092954	/nfs/dbraw/zinc/09/29/54/581092954.db2.gz	AYDMSLLRSYVYSO-SOUVJXGZSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@@H](O)[C@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238135	581093121	/nfs/dbraw/zinc/09/31/21/581093121.db2.gz	AYDMSLLRSYVYSO-ILXRZTDVSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@@H]3C[C@@H](O)[C@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238135	581093120	/nfs/dbraw/zinc/09/31/20/581093120.db2.gz	AYDMSLLRSYVYSO-ILXRZTDVSA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@@H](O)[C@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238137	581093127	/nfs/dbraw/zinc/09/31/27/581093127.db2.gz	AYDMSLLRSYVYSO-QLFBSQMISA-N	-1	2	478.350	0.147	1	30		JCEFLM
CC1=C(c2cn([C@H]3C[C@@H](O)[C@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)C(=O)c2ccccc2C1=O	ZINC000036238137	581093125	/nfs/dbraw/zinc/09/31/25/581093125.db2.gz	AYDMSLLRSYVYSO-QLFBSQMISA-N	-1	2	478.350	0.147	1	30		JCEFLM
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049014254	563197034	/nfs/dbraw/zinc/19/70/34/563197034.db2.gz	APHPFWMKTDOADY-CGEWXTDFSA-N	-1	2	461.437	0.585	1	30		JCEFLM
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049014254	563197033	/nfs/dbraw/zinc/19/70/33/563197033.db2.gz	APHPFWMKTDOADY-CGEWXTDFSA-N	-1	2	461.437	0.585	1	30		JCEFLM
N#CCCCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049018928	563197503	/nfs/dbraw/zinc/19/75/03/563197503.db2.gz	ZDKZOJBCVISCCN-VSBTWAGUSA-N	-1	2	488.463	0.703	1	30		JCEFLM
N#CCCCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049018928	563197501	/nfs/dbraw/zinc/19/75/01/563197501.db2.gz	ZDKZOJBCVISCCN-VSBTWAGUSA-N	-1	2	488.463	0.703	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049053137	563200195	/nfs/dbraw/zinc/20/01/95/563200195.db2.gz	FIZGZEAJLKVWBV-GDLHICMESA-N	-1	2	495.410	0.012	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049053137	563200193	/nfs/dbraw/zinc/20/01/93/563200193.db2.gz	FIZGZEAJLKVWBV-GDLHICMESA-N	-1	2	495.410	0.012	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049053141	563200204	/nfs/dbraw/zinc/20/02/04/563200204.db2.gz	FIZGZEAJLKVWBV-LSCFUAHRSA-N	-1	2	495.410	0.012	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049053141	563200202	/nfs/dbraw/zinc/20/02/02/563200202.db2.gz	FIZGZEAJLKVWBV-LSCFUAHRSA-N	-1	2	495.410	0.012	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(ncnc3N)n2[C@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049113357	563202676	/nfs/dbraw/zinc/20/26/76/563202676.db2.gz	ZXDUQGNRGINEFQ-GDLHICMESA-N	-1	2	494.426	0.301	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(ncnc3N)n2[C@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049113357	563202675	/nfs/dbraw/zinc/20/26/75/563202675.db2.gz	ZXDUQGNRGINEFQ-GDLHICMESA-N	-1	2	494.426	0.301	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049113359	563202680	/nfs/dbraw/zinc/20/26/80/563202680.db2.gz	ZXDUQGNRGINEFQ-LSCFUAHRSA-N	-1	2	494.426	0.301	1	30		JCEFLM
N#Cc1ccc(CSc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)cc1	ZINC000049113359	563202679	/nfs/dbraw/zinc/20/26/79/563202679.db2.gz	ZXDUQGNRGINEFQ-LSCFUAHRSA-N	-1	2	494.426	0.301	1	30		JCEFLM