smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1	ZINC000003977804	552424270	/nfs/dbraw/zinc/42/42/70/552424270.db2.gz	VAAUVRVFOQPIGI-AXXXVOGZSA-N	-2	1	554.592	-1.611	50	30	biogenic,in-vitro	KAEAML
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1	ZINC000008584434	553080426	/nfs/dbraw/zinc/08/04/26/553080426.db2.gz	VAAUVRVFOQPIGI-TYHRLYECSA-N	-2	1	554.592	-1.611	50	30	biogenic,in-man	KAEAML
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@@H]12)c1csc(N)n1	ZINC000028467868	553842513	/nfs/dbraw/zinc/84/25/13/553842513.db2.gz	VAAUVRVFOQPIGI-PPYCAHBASA-N	-2	1	554.592	-1.199	50	30	biogenic,in-vitro	KAEAML
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@@H]12)c1csc(N)n1	ZINC000028467872	553842581	/nfs/dbraw/zinc/84/25/81/553842581.db2.gz	VAAUVRVFOQPIGI-MVZQZQSYSA-N	-2	1	554.592	-1.199	50	30	biogenic,in-vitro	KAEAML
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1	ZINC000028467879	553842450	/nfs/dbraw/zinc/84/24/50/553842450.db2.gz	VAAUVRVFOQPIGI-SPQHTLEESA-N	-2	1	554.592	-1.199	50	30	biogenic,fda	KAEAML
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@@H]12)c1csc(N)n1	ZINC000033185495	553911740	/nfs/dbraw/zinc/91/17/40/553911740.db2.gz	VAAUVRVFOQPIGI-HJZOYJAESA-N	-2	1	554.592	-1.199	50	30		KAEAML
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@@H]12)c1csc(N)n1	ZINC000033185497	553911765	/nfs/dbraw/zinc/91/17/65/553911765.db2.gz	VAAUVRVFOQPIGI-ZFBJEEMXSA-N	-2	1	554.592	-1.199	50	30		KAEAML
O=C[C@@H](O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)n1cnc2c1nc[nH]c2=O	ZINC000034848192	554021047	/nfs/dbraw/zinc/02/10/47/554021047.db2.gz	FOMFUVPLGRLZNH-RNFRBKRXSA-N	-3	1	506.150	-1.256	50	30		KAEAML
O=C[C@@H](O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)n1cnc2c1nc[nH]c2=O	ZINC000034848192	554021044	/nfs/dbraw/zinc/02/10/44/554021044.db2.gz	FOMFUVPLGRLZNH-RNFRBKRXSA-N	-3	1	506.150	-1.256	50	30		KAEAML
O=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](C=O)n1cnc2c1nc[nH]c2=O	ZINC000034848193	554021101	/nfs/dbraw/zinc/02/11/01/554021101.db2.gz	FOMFUVPLGRLZNH-RQJHMYQMSA-N	-3	1	506.150	-1.256	50	30		KAEAML
O=C[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](C=O)n1cnc2c1nc[nH]c2=O	ZINC000034848193	554021098	/nfs/dbraw/zinc/02/10/98/554021098.db2.gz	FOMFUVPLGRLZNH-RQJHMYQMSA-N	-3	1	506.150	-1.256	50	30		KAEAML
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N)n1	ZINC000038147281	554270223	/nfs/dbraw/zinc/27/02/23/554270223.db2.gz	VAAUVRVFOQPIGI-HPNLPVOLSA-N	-2	1	554.592	-1.199	50	30		KAEAML
Nc1nc2c(ncn2[C@@H](C=O)O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(=O)[nH]1	ZINC000100076986	554204843	/nfs/dbraw/zinc/20/48/43/554204843.db2.gz	WLWJABWDNIDWJX-PHDIDXHHSA-N	-3	1	521.165	-1.673	50	30		KAEAML
Nc1nc2c(ncn2[C@@H](C=O)O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000100076986	554204839	/nfs/dbraw/zinc/20/48/39/554204839.db2.gz	WLWJABWDNIDWJX-PHDIDXHHSA-N	-3	1	521.165	-1.673	50	30		KAEAML
Nc1ncnc2c1ncn2[C@@H](C=O)O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000169730935	571559651	/nfs/dbraw/zinc/55/96/51/571559651.db2.gz	HLEGICBKOTYWLZ-SYQHCUMBSA-N	-5	1	912.338	-1.005	50	30		KAEAML
Nc1ncnc2c1ncn2[C@H](C=O)O[C@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000169730936	571559821	/nfs/dbraw/zinc/55/98/21/571559821.db2.gz	HLEGICBKOTYWLZ-MQYQWHSLSA-N	-5	1	912.338	-1.005	50	30		KAEAML
Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000169730937	571559809	/nfs/dbraw/zinc/55/98/09/571559809.db2.gz	HLEGICBKOTYWLZ-LVEBTZEWSA-N	-5	1	912.338	-1.005	50	30		KAEAML
Nc1ncnc2c1ncn2[C@H](C=O)O[C@@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000169730938	571559818	/nfs/dbraw/zinc/55/98/18/571559818.db2.gz	HLEGICBKOTYWLZ-CRWXNKLISA-N	-5	1	912.338	-1.005	50	30		KAEAML
C#CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000257355124	572321873	/nfs/dbraw/zinc/32/18/73/572321873.db2.gz	MUOIWXPACQCYQC-QYVSTXNMSA-N	-3	1	545.231	-1.166	50	30		KAEAML
C#CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000257355124	572321872	/nfs/dbraw/zinc/32/18/72/572321872.db2.gz	MUOIWXPACQCYQC-QYVSTXNMSA-N	-3	1	545.231	-1.166	50	30		KAEAML