smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c-3c2[O-])cc1	ZINC000004654799	561695181	/nfs/dbraw/zinc/69/51/81/561695181.db2.gz	VRCBYTZZZFFKEN-RBZNUJCTSA-N	-2	1	532.454	0.379	10	0	in-vitro	KCAEML
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc([O-])c3c2=O)cc1	ZINC000004654799	561695179	/nfs/dbraw/zinc/69/51/79/561695179.db2.gz	VRCBYTZZZFFKEN-RBZNUJCTSA-N	-2	1	532.454	0.379	10	0	in-vitro	KCAEML
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)sc[n+]1Cc1cnc(C)nc1N	ZINC000008218065	561705301	/nfs/dbraw/zinc/70/53/01/561705301.db2.gz	IWLROWZYZPNOFC-UHFFFAOYSA-O	-2	1	505.299	0.959	10	0	endogenous,in-man	KCAEML
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)sc[n+]1Cc1cnc(C)nc1N	ZINC000008218065	561705299	/nfs/dbraw/zinc/70/52/99/561705299.db2.gz	IWLROWZYZPNOFC-UHFFFAOYSA-O	-2	1	505.299	0.959	10	0	endogenous,in-man	KCAEML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000014811803	553520728	/nfs/dbraw/zinc/52/07/28/553520728.db2.gz	FRAUJUKWSKMNJY-RSEYPYQYSA-N	-2	1	518.427	0.076	10	0	endogenous,in-man	KCAEML
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000014811803	553520726	/nfs/dbraw/zinc/52/07/26/553520726.db2.gz	FRAUJUKWSKMNJY-RSEYPYQYSA-N	-2	1	518.427	0.076	10	0	endogenous,in-man	KCAEML
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000027432243	561859482	/nfs/dbraw/zinc/85/94/82/561859482.db2.gz	MCTGLJXYRBPMOZ-KEOOTSPTSA-N	-2	1	700.796	0.414	10	0		KCAEML
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)([O-])[O-])cc1)C(C)C)C(=O)[O-]	ZINC000027438126	561860459	/nfs/dbraw/zinc/86/04/59/561860459.db2.gz	MCOQGYPLWXQRDE-MUGJNUQGSA-N	-3	1	588.620	0.482	10	0		KCAEML
Cc1c(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)sc([C@@H](O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N	ZINC000030725622	571742346	/nfs/dbraw/zinc/74/23/46/571742346.db2.gz	ZWUKRGPVMMTMAF-LBPRGKRZSA-O	-2	1	527.409	0.740	10	0	endogenous,in-man	KCAEML
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)sc([C@@H](O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N	ZINC000030725622	571742341	/nfs/dbraw/zinc/74/23/41/571742341.db2.gz	ZWUKRGPVMMTMAF-LBPRGKRZSA-O	-2	1	527.409	0.740	10	0	endogenous,in-man	KCAEML
Cc1c(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)sc([C@H](O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N	ZINC000030725630	571742292	/nfs/dbraw/zinc/74/22/92/571742292.db2.gz	ZWUKRGPVMMTMAF-GFCCVEGCSA-O	-2	1	527.409	0.740	10	0	endogenous,in-man	KCAEML
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)sc([C@H](O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N	ZINC000030725630	571742287	/nfs/dbraw/zinc/74/22/87/571742287.db2.gz	ZWUKRGPVMMTMAF-GFCCVEGCSA-O	-2	1	527.409	0.740	10	0	endogenous,in-man	KCAEML
CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000044093806	562652311	/nfs/dbraw/zinc/65/23/11/562652311.db2.gz	ANMCUTJZONROBG-LSCFUAHRSA-N	-2	1	560.353	0.160	10	0	in-vitro	KCAEML
CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000044093806	562652310	/nfs/dbraw/zinc/65/23/10/562652310.db2.gz	ANMCUTJZONROBG-LSCFUAHRSA-N	-2	1	560.353	0.160	10	0	in-vitro	KCAEML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@@H]1F	ZINC000053230659	554330032	/nfs/dbraw/zinc/33/00/32/554330032.db2.gz	ILZCVFJUTWHERD-AYQXTPAHSA-N	-3	1	543.618	0.002	10	0	in-vitro	KCAEML
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@@H]1F	ZINC000053230659	554330029	/nfs/dbraw/zinc/33/00/29/554330029.db2.gz	ILZCVFJUTWHERD-AYQXTPAHSA-N	-3	1	543.618	0.002	10	0	in-vitro	KCAEML
O=c1nc(NOCCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071294960	553634740	/nfs/dbraw/zinc/63/47/40/553634740.db2.gz	FAYLMQPZASAIOS-MWQQHZPXSA-N	-3	1	617.334	0.182	10	0	in-vitro	KCAEML
O=c1nc(NOCCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000071294960	553634737	/nfs/dbraw/zinc/63/47/37/553634737.db2.gz	FAYLMQPZASAIOS-MWQQHZPXSA-N	-3	1	617.334	0.182	10	0	in-vitro	KCAEML
O=C([O-])[C@H]1O[C@@H](OCCc2ccc(CCOc3ccc(C[C@H]4SC(=O)[N-]C4=O)cc3)nc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300830	553660667	/nfs/dbraw/zinc/66/06/67/553660667.db2.gz	XFRAGOPCVGUPPM-IHGKWDFESA-N	-2	1	548.570	0.049	10	0	in-vitro	KCAEML
O=C([O-])[C@H]1O[C@@H](OCCc2ccc(CCOc3ccc(C[C@@H]4SC(=O)[N-]C4=O)cc3)nc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300835	553660547	/nfs/dbraw/zinc/66/05/47/553660547.db2.gz	XFRAGOPCVGUPPM-GJNBZKIOSA-N	-2	1	548.570	0.049	10	0	in-vitro	KCAEML
CNc1ccccc1C(=O)O[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H]1O	ZINC000077302343	553661747	/nfs/dbraw/zinc/66/17/47/553661747.db2.gz	OTIXVXNMFVNGEF-ABYLEIOUSA-N	-3	1	640.332	0.277	10	0	in-vitro	KCAEML
CNc1ccccc1C(=O)O[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H]1O	ZINC000077302343	553661745	/nfs/dbraw/zinc/66/17/45/553661745.db2.gz	OTIXVXNMFVNGEF-ABYLEIOUSA-N	-3	1	640.332	0.277	10	0	in-vitro	KCAEML
CNc1ccccc1C(=O)O[C@@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H]1O	ZINC000077302346	553661684	/nfs/dbraw/zinc/66/16/84/553661684.db2.gz	OTIXVXNMFVNGEF-LRCAOYNASA-N	-3	1	640.332	0.277	10	0	in-vitro	KCAEML
CNc1ccccc1C(=O)O[C@@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H]1O	ZINC000077302346	553661680	/nfs/dbraw/zinc/66/16/80/553661680.db2.gz	OTIXVXNMFVNGEF-LRCAOYNASA-N	-3	1	640.332	0.277	10	0	in-vitro	KCAEML
CCCCCC(O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096014537	574417145	/nfs/dbraw/zinc/41/71/45/574417145.db2.gz	WPIVBCGRGVNDDT-CECATXLMSA-N	-4	1	907.723	0.204	10	0	endogenous,in-man	KCAEML
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000097972816	553967472	/nfs/dbraw/zinc/96/74/72/553967472.db2.gz	ZILMZAQLFLKJPG-ZKGSSEMHSA-N	-2	1	711.729	0.350	10	0		KCAEML
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000097972817	553967488	/nfs/dbraw/zinc/96/74/88/553967488.db2.gz	ZILMZAQLFLKJPG-NGSHPTGOSA-N	-2	1	711.729	0.350	10	0		KCAEML
O=C([O-])CC(=O)OC[C@@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000100889861	571842563	/nfs/dbraw/zinc/84/25/63/571842563.db2.gz	FRAUJUKWSKMNJY-AAKLWPEZSA-N	-2	1	518.427	0.076	10	0	endogenous,in-man	KCAEML
O=C([O-])CC(=O)OC[C@@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000100889861	571842560	/nfs/dbraw/zinc/84/25/60/571842560.db2.gz	FRAUJUKWSKMNJY-AAKLWPEZSA-N	-2	1	518.427	0.076	10	0	endogenous,in-man	KCAEML