smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026251106	561774101	/nfs/dbraw/zinc/77/41/01/561774101.db2.gz	PMGYHQZBXDZBIS-SDENVEHISA-N	-1	2	544.984	-0.289	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026251113	561774150	/nfs/dbraw/zinc/77/41/50/561774150.db2.gz	PMGYHQZBXDZBIS-HWSUDFHLSA-N	-1	2	544.984	-0.289	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)c(Cl)s1	ZINC000026251119	561774073	/nfs/dbraw/zinc/77/40/73/561774073.db2.gz	PMGYHQZBXDZBIS-TVJBHNTMSA-N	-1	2	544.984	-0.289	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)c(Cl)s1	ZINC000026251126	561774166	/nfs/dbraw/zinc/77/41/66/561774166.db2.gz	PMGYHQZBXDZBIS-LCXAYINFSA-N	-1	2	544.984	-0.289	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@@H]23)c(Cl)s1	ZINC000026262054	561775765	/nfs/dbraw/zinc/77/57/65/561775765.db2.gz	DZGFJFRJJZSJIL-WXQWMMELSA-N	-1	2	606.093	-0.016	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@@H]23)c(Cl)s1	ZINC000026262061	561775800	/nfs/dbraw/zinc/77/58/00/561775800.db2.gz	DZGFJFRJJZSJIL-ANADGLTBSA-N	-1	2	606.093	-0.016	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@H]23)c(Cl)s1	ZINC000026262069	561775775	/nfs/dbraw/zinc/77/57/75/561775775.db2.gz	DZGFJFRJJZSJIL-BZGCRIBSSA-N	-1	2	606.093	-0.016	1	30		KBEFLM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4[nH]c(=O)nc(N)c4N)CS[C@H]23)c(Cl)s1	ZINC000026262076	561775836	/nfs/dbraw/zinc/77/58/36/561775836.db2.gz	DZGFJFRJJZSJIL-ZUNQGIMDSA-N	-1	2	606.093	-0.016	1	30		KBEFLM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c([N+](=O)[O-])c3)CS[C@H]12)c1csc(N)n1	ZINC000026579254	561804358	/nfs/dbraw/zinc/80/43/58/561804358.db2.gz	BOJBHXNOUXYTQS-RMGJBEEFSA-N	-1	2	607.583	-0.046	1	30		KBEFLM
CN1C(=O)C[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027215396	561848274	/nfs/dbraw/zinc/84/82/74/561848274.db2.gz	ODVLWHCFRVONSD-KXBFYZLASA-O	-1	2	664.728	-0.400	1	30		KBEFLM
Cn1c(O)c[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027215396	561848273	/nfs/dbraw/zinc/84/82/73/561848273.db2.gz	ODVLWHCFRVONSD-KXBFYZLASA-O	-1	2	664.728	-0.400	1	30		KBEFLM
CN1C(=O)C[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027215399	561848323	/nfs/dbraw/zinc/84/83/23/561848323.db2.gz	ODVLWHCFRVONSD-HNAYVOBHSA-O	-1	2	664.728	-0.400	1	30		KBEFLM
Cn1c(O)c[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027215399	561848322	/nfs/dbraw/zinc/84/83/22/561848322.db2.gz	ODVLWHCFRVONSD-HNAYVOBHSA-O	-1	2	664.728	-0.400	1	30		KBEFLM
CN1C(=O)C[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027215402	561848306	/nfs/dbraw/zinc/84/83/06/561848306.db2.gz	ODVLWHCFRVONSD-BEFAXECRSA-O	-1	2	664.728	-0.400	1	30		KBEFLM
Cn1c(O)c[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1	ZINC000027215402	561848305	/nfs/dbraw/zinc/84/83/05/561848305.db2.gz	ODVLWHCFRVONSD-BEFAXECRSA-O	-1	2	664.728	-0.400	1	30		KBEFLM
CN1C(=O)C[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027215406	561848329	/nfs/dbraw/zinc/84/83/29/561848329.db2.gz	ODVLWHCFRVONSD-DNVCBOLYSA-O	-1	2	664.728	-0.400	1	30		KBEFLM
Cn1c(O)c[n+]2c1cc(N)nc2SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027215406	561848328	/nfs/dbraw/zinc/84/83/28/561848328.db2.gz	ODVLWHCFRVONSD-DNVCBOLYSA-O	-1	2	664.728	-0.400	1	30		KBEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@@H]2SC1	ZINC000028018709	561897953	/nfs/dbraw/zinc/89/79/53/561897953.db2.gz	YGTPXMYJKFRPQO-BYACCURGSA-N	-1	2	568.619	-0.709	1	30		KBEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@H]2SC1	ZINC000028018712	561897965	/nfs/dbraw/zinc/89/79/65/561897965.db2.gz	YGTPXMYJKFRPQO-UHTICBODSA-N	-1	2	568.619	-0.709	1	30		KBEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@@H]2SC1	ZINC000028018716	561897956	/nfs/dbraw/zinc/89/79/56/561897956.db2.gz	YGTPXMYJKFRPQO-MMNCZIGJSA-N	-1	2	568.619	-0.709	1	30		KBEFLM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3ccc(NS(C)(=O)=O)cc3)[C@H]2SC1	ZINC000028018721	561897958	/nfs/dbraw/zinc/89/79/58/561897958.db2.gz	YGTPXMYJKFRPQO-PJVNKMEESA-N	-1	2	568.619	-0.709	1	30		KBEFLM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2cccc(Cl)c2O)[C@@H](O)[C@H]1O	ZINC000028865772	561973456	/nfs/dbraw/zinc/97/34/56/561973456.db2.gz	GIEHYBQLTFEGIZ-DMEFTLKTSA-N	-1	2	500.877	-0.347	1	30		KBEFLM
C=CCNC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049823172	562687062	/nfs/dbraw/zinc/68/70/62/562687062.db2.gz	NXMBVXSWGXXGQY-SDHOMARFSA-N	-1	2	680.696	-0.197	1	30		KBEFLM
C=CCNC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049823172	562687061	/nfs/dbraw/zinc/68/70/61/562687061.db2.gz	NXMBVXSWGXXGQY-SDHOMARFSA-N	-1	2	680.696	-0.197	1	30		KBEFLM
C=CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833269	562687660	/nfs/dbraw/zinc/68/76/60/562687660.db2.gz	GZBFJKZTCKIPQQ-VABKMULXSA-N	-1	2	654.658	-0.624	1	30		KBEFLM
C=CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833269	562687659	/nfs/dbraw/zinc/68/76/59/562687659.db2.gz	GZBFJKZTCKIPQQ-VABKMULXSA-N	-1	2	654.658	-0.624	1	30		KBEFLM
CCC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833287	562687675	/nfs/dbraw/zinc/68/76/75/562687675.db2.gz	STZXPSLOWBBVDK-HJOGWXRNSA-N	-1	2	666.669	-0.786	1	30		KBEFLM
CCC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049833287	562687674	/nfs/dbraw/zinc/68/76/74/562687674.db2.gz	STZXPSLOWBBVDK-HJOGWXRNSA-N	-1	2	666.669	-0.786	1	30		KBEFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049833584	562687907	/nfs/dbraw/zinc/68/79/07/562687907.db2.gz	SORMHCQHVGHCBI-HJOGWXRNSA-N	-1	2	681.684	-0.506	1	30		KBEFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000049833584	562687906	/nfs/dbraw/zinc/68/79/06/562687906.db2.gz	SORMHCQHVGHCBI-HJOGWXRNSA-N	-1	2	681.684	-0.506	1	30		KBEFLM
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841406	562688343	/nfs/dbraw/zinc/68/83/43/562688343.db2.gz	JJWOLPSRNVYMKH-SDHOMARFSA-N	-1	2	680.696	-0.197	1	30		KBEFLM
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841406	562688342	/nfs/dbraw/zinc/68/83/42/562688342.db2.gz	JJWOLPSRNVYMKH-SDHOMARFSA-N	-1	2	680.696	-0.197	1	30		KBEFLM
C=CCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841480	562688401	/nfs/dbraw/zinc/68/84/01/562688401.db2.gz	LHKDWKWPZMAUHC-VABKMULXSA-N	-1	2	654.658	-0.705	1	30		KBEFLM
C=CCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841480	562688400	/nfs/dbraw/zinc/68/84/00/562688400.db2.gz	LHKDWKWPZMAUHC-VABKMULXSA-N	-1	2	654.658	-0.705	1	30		KBEFLM
C=CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841524	562688447	/nfs/dbraw/zinc/68/84/47/562688447.db2.gz	GUCMOEGXTGEAGI-HJOGWXRNSA-N	-1	2	668.685	-0.233	1	30		KBEFLM
C=CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000049841524	562688446	/nfs/dbraw/zinc/68/84/46/562688446.db2.gz	GUCMOEGXTGEAGI-HJOGWXRNSA-N	-1	2	668.685	-0.233	1	30		KBEFLM
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)N(CC=C)C(C)=O	ZINC000049899508	562693193	/nfs/dbraw/zinc/69/31/93/562693193.db2.gz	OFYGFQGQDKTGRY-SDHOMARFSA-N	-1	2	680.696	-0.197	1	30		KBEFLM
C=CCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)N(CC=C)C(C)=O	ZINC000049899508	562693192	/nfs/dbraw/zinc/69/31/92/562693192.db2.gz	OFYGFQGQDKTGRY-SDHOMARFSA-N	-1	2	680.696	-0.197	1	30		KBEFLM
CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000072105248	562720734	/nfs/dbraw/zinc/72/07/34/562720734.db2.gz	CELNHSZCHNLKKO-VYCZESIESA-N	-1	2	503.445	-0.907	1	30		KBEFLM
CCCCNC(=O)CCCCC#Cc1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000072105248	562720733	/nfs/dbraw/zinc/72/07/33/562720733.db2.gz	CELNHSZCHNLKKO-VYCZESIESA-N	-1	2	503.445	-0.907	1	30		KBEFLM
CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000072106558	562721043	/nfs/dbraw/zinc/72/10/43/562721043.db2.gz	IRZNYKQPPOUTKS-GVDBMIGSSA-N	-1	2	523.501	-0.464	1	30		KBEFLM
CCCCCCCS(=O)(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000072106558	562721042	/nfs/dbraw/zinc/72/10/42/562721042.db2.gz	IRZNYKQPPOUTKS-GVDBMIGSSA-N	-1	2	523.501	-0.464	1	30		KBEFLM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000095540177	562755539	/nfs/dbraw/zinc/75/55/39/562755539.db2.gz	QVDXRXDUYQABRN-DZUOILHNSA-N	-1	2	795.828	-0.939	1	30		KBEFLM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000095540177	562755538	/nfs/dbraw/zinc/75/55/38/562755538.db2.gz	QVDXRXDUYQABRN-DZUOILHNSA-N	-1	2	795.828	-0.939	1	30		KBEFLM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000095615024	562787003	/nfs/dbraw/zinc/78/70/03/562787003.db2.gz	OIPYZIFNMCFHOP-DZUOILHNSA-N	-1	2	795.828	-0.939	1	30		KBEFLM
C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000095615024	562787002	/nfs/dbraw/zinc/78/70/02/562787002.db2.gz	OIPYZIFNMCFHOP-DZUOILHNSA-N	-1	2	795.828	-0.939	1	30		KBEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@H]3[C@H](O)[C@@H]12	ZINC000100754321	562807605	/nfs/dbraw/zinc/80/76/05/562807605.db2.gz	FHHSWCLOBHNGIS-KNDILIAISA-N	-1	2	548.570	-0.316	1	30		KBEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@H]3[C@H](O)[C@H]12	ZINC000100754325	562807578	/nfs/dbraw/zinc/80/75/78/562807578.db2.gz	FHHSWCLOBHNGIS-GGCXFMPSSA-N	-1	2	548.570	-0.316	1	30		KBEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@@H]3[C@H](O)[C@@H]12	ZINC000100754333	562807601	/nfs/dbraw/zinc/80/76/01/562807601.db2.gz	FHHSWCLOBHNGIS-POBQCJJQSA-N	-1	2	548.570	-0.316	1	30		KBEFLM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](CSCCC(=O)[O-])[C@@H]3[C@H](O)[C@H]12	ZINC000100754338	562807612	/nfs/dbraw/zinc/80/76/12/562807612.db2.gz	FHHSWCLOBHNGIS-YBCKHNMSSA-N	-1	2	548.570	-0.316	1	30		KBEFLM
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([P@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000150553208	562844666	/nfs/dbraw/zinc/84/46/66/562844666.db2.gz	CLQHWGJWTFUOEF-ZTTXAYQISA-N	-1	2	844.881	-0.484	1	30		KBEFLM
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc([P@@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000150553208	562844665	/nfs/dbraw/zinc/84/46/65/562844665.db2.gz	CLQHWGJWTFUOEF-ZTTXAYQISA-N	-1	2	844.881	-0.484	1	30		KBEFLM
CC(=O)c1c2c(c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000169324485	562857359	/nfs/dbraw/zinc/85/73/59/562857359.db2.gz	IBLCUDRYRQBNJI-YCOLIGMUSA-N	-1	2	506.460	-0.400	1	30		KBEFLM
CC(=O)c1c2c(c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000169324485	562857358	/nfs/dbraw/zinc/85/73/58/562857358.db2.gz	IBLCUDRYRQBNJI-YCOLIGMUSA-N	-1	2	506.460	-0.400	1	30		KBEFLM
CC(=O)c1c2c(c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000169324485	562857357	/nfs/dbraw/zinc/85/73/57/562857357.db2.gz	IBLCUDRYRQBNJI-YCOLIGMUSA-N	-1	2	506.460	-0.400	1	30		KBEFLM
CC(=O)c1c2c(c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000169324488	562857402	/nfs/dbraw/zinc/85/74/02/562857402.db2.gz	IBLCUDRYRQBNJI-UBFIVPKYSA-N	-1	2	506.460	-0.400	1	30		KBEFLM
CC(=O)c1c2c(c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000169324488	562857401	/nfs/dbraw/zinc/85/74/01/562857401.db2.gz	IBLCUDRYRQBNJI-UBFIVPKYSA-N	-1	2	506.460	-0.400	1	30		KBEFLM
CC(=O)c1c2c(c(O)c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000169324488	562857400	/nfs/dbraw/zinc/85/74/00/562857400.db2.gz	IBLCUDRYRQBNJI-UBFIVPKYSA-N	-1	2	506.460	-0.400	1	30		KBEFLM
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)[nH+]c(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)n1	ZINC000095548003	562759062	/nfs/dbraw/zinc/75/90/62/562759062.db2.gz	IYHIWXOXDZSAEO-SVBPBHIXSA-N	-1	2	824.901	-0.997	3	30		KBEFLM
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)[nH+]1	ZINC000095548003	562759060	/nfs/dbraw/zinc/75/90/60/562759060.db2.gz	IYHIWXOXDZSAEO-SVBPBHIXSA-N	-1	2	824.901	-0.997	3	30		KBEFLM