smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@]2(COP(=O)([O-])[O-])C[C@H]12	ZINC000003926308	552422588	/nfs/dbraw/zinc/42/25/88/552422588.db2.gz	NMVWLEUONAKGCD-SMWKGLLFSA-N	-4	0	561.166	1.011	10	0	in-vitro	KDAERL
C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(CCC(=O)[O-])c2C)NC1=O	ZINC000008218505	561705264	/nfs/dbraw/zinc/70/52/64/561705264.db2.gz	ARBDURHEPGRPSR-LCNKTQGVSA-N	-2	0	760.797	1.882	10	0	in-vitro	KDAERL
O=S(=O)([O-])c1cc2nc(-c3ccc(-c4nc5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c5[nH]4)cc3)[nH]c2c(S(=O)(=O)[O-])c1	ZINC000011726213	561709938	/nfs/dbraw/zinc/70/99/38/561709938.db2.gz	LYLOSUMZZKYEDT-UHFFFAOYSA-N	-4	0	630.616	1.760	10	0	in-man	KDAERL
COc1c(C)c(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)c(OC)c2ccccc21	ZINC000027419266	561857423	/nfs/dbraw/zinc/85/74/23/561857423.db2.gz	GPKLMBQOEQLVIH-GVDBMIGSSA-N	-2	0	508.420	1.440	10	0		KDAERL
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OP(=O)([O-])[O-])cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000027436267	561860070	/nfs/dbraw/zinc/86/00/70/561860070.db2.gz	WDWOYRXCDMLVRA-KEOOTSPTSA-N	-2	0	701.780	1.013	10	0		KDAERL
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])C[C@H](CO[P@](=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000028108825	561902713	/nfs/dbraw/zinc/90/27/13/561902713.db2.gz	NZLPWFTXPYJYSS-AREMUKBSSA-N	-5	0	737.696	1.747	10	0	fda	KDAERL
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	ZINC000029124639	561997145	/nfs/dbraw/zinc/99/71/45/561997145.db2.gz	NXHAXEBZOXCDKD-XIXRRVGJSA-N	-2	0	532.450	1.798	10	0	investigational	KDAERL
CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000029207981	562005370	/nfs/dbraw/zinc/00/53/70/562005370.db2.gz	BGAFRSMYVYPPOT-PWRODBHTSA-N	-2	0	516.595	1.816	10	0		KDAERL
Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc([C@H](O)CC(C)C)[n+]1Cc1cnc(C)nc1N	ZINC000030730133	571742094	/nfs/dbraw/zinc/74/20/94/571742094.db2.gz	OZAWOYZVNPQFFO-CQSZACIVSA-O	-2	0	511.454	1.921	10	0	endogenous,in-man	KDAERL
Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc([C@@H](O)CC(C)C)[n+]1Cc1cnc(C)nc1N	ZINC000030730137	571742106	/nfs/dbraw/zinc/74/21/06/571742106.db2.gz	OZAWOYZVNPQFFO-AWEZNQCLSA-O	-2	0	511.454	1.921	10	0	endogenous,in-man	KDAERL
CC[C@H](C)[C@@H](O)c1sc(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])c(C)[n+]1Cc1cnc(C)nc1N	ZINC000030730165	571742874	/nfs/dbraw/zinc/74/28/74/571742874.db2.gz	CUBSXOWPMAOFDG-ZUZCIYMTSA-O	-2	0	511.454	1.921	10	0	endogenous,in-man	KDAERL
CC[C@H](C)[C@H](O)c1sc(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])c(C)[n+]1Cc1cnc(C)nc1N	ZINC000030730169	571742889	/nfs/dbraw/zinc/74/28/89/571742889.db2.gz	CUBSXOWPMAOFDG-BONVTDFDSA-O	-2	0	511.454	1.921	10	0	endogenous,in-man	KDAERL
O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccccc1-c1nnc(SC(=O)C[C@H]2SC(=O)[N-]C2=O)o1	ZINC000036633769	554229813	/nfs/dbraw/zinc/22/98/13/554229813.db2.gz	HYIWBYYAHRQNFP-NXEZZACHSA-N	-2	0	508.515	1.744	10	0		KDAERL
O=C(C[C@H]1SC(=O)[N-]C1=O)Oc1ccccc1-c1nnc(SC(=O)C[C@@H]2SC(=O)[N-]C2=O)o1	ZINC000036633770	554229774	/nfs/dbraw/zinc/22/97/74/554229774.db2.gz	HYIWBYYAHRQNFP-ZJUUUORDSA-N	-2	0	508.515	1.744	10	0		KDAERL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Oc1ccccc1-c1nnc(SC(=O)C[C@H]2SC(=O)[N-]C2=O)o1	ZINC000036633771	554229761	/nfs/dbraw/zinc/22/97/61/554229761.db2.gz	HYIWBYYAHRQNFP-VHSXEESVSA-N	-2	0	508.515	1.744	10	0		KDAERL
O=C(C[C@@H]1SC(=O)[N-]C1=O)Oc1ccccc1-c1nnc(SC(=O)C[C@@H]2SC(=O)[N-]C2=O)o1	ZINC000036633772	554229823	/nfs/dbraw/zinc/22/98/23/554229823.db2.gz	HYIWBYYAHRQNFP-UWVGGRQHSA-N	-2	0	508.515	1.744	10	0		KDAERL
O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCC[NH2+]Cc1ccc(I)cc1)C(=O)[O-])C(=O)[O-]	ZINC000043177324	562646658	/nfs/dbraw/zinc/64/66/58/562646658.db2.gz	OXUUJYOSVPMNKP-GJZGRUSLSA-N	-2	0	535.335	1.622	10	0	investigational	KDAERL
Nc1ncnc2c1c(Cc1cccc3ccccc31)nn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000077271347	553656281	/nfs/dbraw/zinc/65/62/81/553656281.db2.gz	NPKUTVNELHUNPS-QTQZEZTPSA-N	-4	0	647.367	1.115	10	0	in-vitro	KDAERL
C[C@H]1C(S[C@@H]2C[NH2+][C@H](C(=O)Nc3cccc(C(=O)[O-])c3)C2)=C(C(=O)[O-])N2C(=O)O[C@H](C)[C@H](C(=O)[O-])[C@@H]12	ZINC000077285363	553657815	/nfs/dbraw/zinc/65/78/15/553657815.db2.gz	GXFHAVHBDSPPAG-FKTXGUMASA-N	-2	0	519.532	1.643	10	0	in-vitro	KDAERL
COC(=O)[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(OS(=O)(=O)[O-])cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077293048	553659934	/nfs/dbraw/zinc/65/99/34/553659934.db2.gz	RGMSZZAWXFJQNL-YYDZWWTMSA-N	-2	0	666.566	1.419	10	0	in-vitro	KDAERL
COc1c(O)c(C)c(CCCCCCCCCC(=O)[O-])c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1OC	ZINC000077293553	553660240	/nfs/dbraw/zinc/66/02/40/553660240.db2.gz	WYULJZYKVBLTPM-ASSRNRPHSA-N	-2	0	530.567	1.737	10	0	in-vitro	KDAERL
COc1c(O)c(CCCCCCCCCC(=O)[O-])c(C)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1OC	ZINC000077293556	553660209	/nfs/dbraw/zinc/66/02/09/553660209.db2.gz	LUEDJUIGOVRORA-ASSRNRPHSA-N	-2	0	530.567	1.737	10	0	in-vitro	KDAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000085552271	574416660	/nfs/dbraw/zinc/41/66/60/574416660.db2.gz	RBLDVEUUCHVWMW-SXYQVCRBSA-N	-2	0	584.703	1.365	10	0	endogenous,world	KDAERL
CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnnn2[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000095617635	571795404	/nfs/dbraw/zinc/79/54/04/571795404.db2.gz	RGWIRVSYWBHDIC-DKLFHUDLSA-N	-2	0	616.587	1.567	10	0	endogenous,world	KDAERL
CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnnn2[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000095617636	571795505	/nfs/dbraw/zinc/79/55/05/571795505.db2.gz	RGWIRVSYWBHDIC-GAYSTUHSSA-N	-2	0	616.587	1.567	10	0	endogenous,world	KDAERL
Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)Cc2cnc3nc(N)[nH]c(=O)c3n2)cc1	ZINC000141255619	562833526	/nfs/dbraw/zinc/83/35/26/562833526.db2.gz	MFBHBNCBSHCMEA-FQEVSTJZSA-N	-2	0	609.621	1.043	10	0		KDAERL
Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc3cc(/C=C4/NC(=S)NC4=O)oc3cc2N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000150347533	571460906	/nfs/dbraw/zinc/46/09/06/571460906.db2.gz	NDZJHHSXSQASIG-GIJQJNRQSA-N	-4	0	656.626	1.495	10	0	in-vitro	KDAERL
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000158909958	571529936	/nfs/dbraw/zinc/52/99/36/571529936.db2.gz	ILXFKEOLRYLPJG-JMLLCIOISA-N	-3	0	719.110	1.190	10	0		KDAERL
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000158910095	571529944	/nfs/dbraw/zinc/52/99/44/571529944.db2.gz	ILXFKEOLRYLPJG-RTOGKPCTSA-N	-3	0	719.110	1.190	10	0		KDAERL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000163902304	717154652	/nfs/dbraw/zinc/15/46/52/717154652.db2.gz	DBPPRLRVDVJOCL-FQRUVTKNSA-O	-2	0	753.236	1.153	10	0	in-man	KDAERL