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([O-])C[C@@H](O)CCC(=O)c1cccc([O-])c1C(=O)c1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000003934193	561688181	/nfs/dbraw/zinc/68/81/81/561688181.db2.gz	XFESZXMDORIFAO-NSHDSACASA-N	-3	0	548.456	2.307	1	10	in-vivo	KECFRL
O=C([O-])C[C@H](O)CCC(=O)c1cccc([O-])c1C(=O)c1c(C(=O)[O-])c(O)cc2c1C(=O)c1c(O)cccc1C2=O	ZINC000014140207	561737105	/nfs/dbraw/zinc/73/71/05/561737105.db2.gz	XFESZXMDORIFAO-LLVKDONJSA-N	-3	0	548.456	2.307	1	10	in-vivo	KECFRL
CC(=O)Oc1c(C)nc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c2c1CO[P@@](=O)([O-])OC2	ZINC000027094571	561837849	/nfs/dbraw/zinc/83/78/49/561837849.db2.gz	XPMYHPWFEKFFJU-VHEBQXMUSA-N	-3	0	537.421	2.371	1	10		KECFRL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(N(C)C)cc1	ZINC000027853420	561886329	/nfs/dbraw/zinc/88/63/29/561886329.db2.gz	ZMVHTMAZNLIMMI-ZEQRLZLVSA-N	-2	0	548.577	2.119	1	10		KECFRL
CC1=CC(=NNc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000040917879	562084262	/nfs/dbraw/zinc/08/42/62/562084262.db2.gz	FFLAALLXNFGXRL-WUKNDPDISA-N	-4	0	510.395	2.031	1	10		KECFRL
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c([O-])c3c(cnn(CC(=O)[O-])c3=O)cc1CC2	ZINC000043120224	562646108	/nfs/dbraw/zinc/64/61/08/562646108.db2.gz	MURQBPHRFKKIGW-UHFFFAOYSA-N	-2	0	544.472	2.162	1	10		KECFRL
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@](=O)([O-])[N-][N+]#N)O2)c(=O)[nH]c1=O	ZINC000043552881	562649713	/nfs/dbraw/zinc/64/97/13/562649713.db2.gz	WZEWPGJYEFLFFD-CSMHCCOUSA-N	-3	0	566.204	2.176	1	10		KECFRL
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](=O)([O-])c3ccccc3)O2)c(=O)[nH]c1=O	ZINC000044221185	562652700	/nfs/dbraw/zinc/65/27/00/562652700.db2.gz	CQKNHPVWQMVNPV-RDBSUJKOSA-N	-3	0	601.289	2.277	1	10		KECFRL
COc1ccc2oc3c(c([O-])c-2c1=O)C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@@](C)(C4)OC(=O)[C@]1(C)CO)C3=O	ZINC000044305025	562653302	/nfs/dbraw/zinc/65/33/02/562653302.db2.gz	YDSUTHJTPFUHBP-XZWHSSHBSA-N	-2	0	571.494	2.164	1	10	in-vitro	KECFRL
COc1ccc2oc3c(c([O-])c-2c1=O)C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@](C)(C4)OC(=O)[C@]1(C)CO)C3=O	ZINC000044305027	562653311	/nfs/dbraw/zinc/65/33/11/562653311.db2.gz	YDSUTHJTPFUHBP-KYJUHHDHSA-N	-2	0	571.494	2.164	1	10	in-vitro	KECFRL
COc1ccc2oc3c(c([O-])c-2c1=O)C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@@](C)(C4)OC(=O)[C@@]1(C)CO)C3=O	ZINC000044305030	562653307	/nfs/dbraw/zinc/65/33/07/562653307.db2.gz	YDSUTHJTPFUHBP-LOYHVIPDSA-N	-2	0	571.494	2.164	1	10	in-vitro	KECFRL
COc1ccc2oc3c(c([O-])c-2c1=O)C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1[C@](C)(CO)C(=O)O[C@@]1(C)C4)C3=O	ZINC000044305032	562653279	/nfs/dbraw/zinc/65/32/79/562653279.db2.gz	YDSUTHJTPFUHBP-IHLOFXLRSA-N	-2	0	571.494	2.164	1	10	in-vitro	KECFRL
O=C([O-])[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)c1cccn1Cc1ccc(F)cc1)C(=O)[O-]	ZINC000064426723	562705188	/nfs/dbraw/zinc/70/51/88/562705188.db2.gz	ATCFMRIFIFZOQF-DLQFXZFOSA-N	-2	0	513.430	2.407	1	10		KECFRL
O=C([O-])CC[C@@H](NC(=O)c1cccc(CN(C(=O)CC(=O)[O-])c2ccc(C=C3SC(=S)NC3=O)cc2)c1)C(=O)[O-]	ZINC000072108964	562721486	/nfs/dbraw/zinc/72/14/86/562721486.db2.gz	IOIJRIMMRWHQQK-NPBUNYCVSA-N	-3	0	585.616	2.231	1	10		KECFRL
O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4C4=Cc5ccccc5CC4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085507082	560074368	/nfs/dbraw/zinc/07/43/68/560074368.db2.gz	NZHVNKZYBRSWDT-SQQOACJHSA-N	-3	0	590.537	2.335	1	10	biogenic,in-vitro	KECFRL
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c(O)c(CN(C)C(=O)Cc5nnn[n-]5)c4)c(=O)oc3c2C)OC1(C)C	ZINC000095539542	562755104	/nfs/dbraw/zinc/75/51/04/562755104.db2.gz	ITAAVVXUUYRUIK-KGXZHFCSSA-N	-2	0	765.777	2.341	1	10		KECFRL
CC1=NC(=NNc2cc3c(cc([N+](=O)[O-])cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)C(COP(=O)([O-])[O-])=C(C=O)C1=O	ZINC000100324033	562806912	/nfs/dbraw/zinc/80/69/12/562806912.db2.gz	CMVLDSZYDWJTCG-MRCUWXFGSA-N	-4	0	606.440	2.488	1	10		KECFRL
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169366858	562864525	/nfs/dbraw/zinc/86/45/25/562864525.db2.gz	BFXZQQOCJUUSMU-IZSATBMKSA-N	-3	0	781.686	2.307	1	10		KECFRL
CC[NH+]1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1	ZINC000299835560	562886904	/nfs/dbraw/zinc/88/69/04/562886904.db2.gz	XJEITSMTCAHSFW-UHFFFAOYSA-N	-2	0	521.643	2.242	1	10		KECFRL
CC(=O)NCCc1ccc(O)c(-c2cc3c(c(O)c2[O-])C(=O)c2cc(O)c(C(=O)[O-])c(C(=O)[O-])c2C3=O)c1	ZINC000299863021	562893752	/nfs/dbraw/zinc/89/37/52/562893752.db2.gz	OLEDPXIGUWUDBM-UHFFFAOYSA-N	-3	0	521.434	2.026	1	10		KECFRL