smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000038661069	524715141	/nfs/dbraw/zinc/71/51/41/524715141.db2.gz	OJUYFGQEMPENCE-DPKHZRJYSA-N	-2	0	486.693	6.154	40	0	biogenic,in-vitro	JKABRL
O=C([O-])c1cc(C(=O)CCCCC(=O)c2cc(C(=O)[O-])c(O)c3ccccc23)c2ccccc2c1O	ZINC000001565923	553978476	/nfs/dbraw/zinc/97/84/76/553978476.db2.gz	JRTIWAFFZQPEIK-UHFFFAOYSA-N	-2	0	486.476	5.427	40	0		JKABRL
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000013507582	555476512	/nfs/dbraw/zinc/47/65/12/555476512.db2.gz	OINNEUNVOZHBOX-MVRGCTHJSA-N	-3	0	450.449	6.358	40	0	in-vivo	JKABRL
CCCCCCc1cc2c(cc1[O-])oc(CCCC(=O)[O-])c(-c1nc3ccccc3n1C)c2=O	ZINC000011867621	555844883	/nfs/dbraw/zinc/84/48/83/555844883.db2.gz	SEPNGHIIHRYCBG-UHFFFAOYSA-N	-2	0	462.546	5.582	40	0		JKABRL
CC(C)(c1ccc(C(=O)CCCCC(=O)[O-])s1)c1cc(C(=O)CCCCC(=O)[O-])cs1	ZINC000012401172	555975752	/nfs/dbraw/zinc/97/57/52/555975752.db2.gz	UFIUFBQHGSAGOQ-UHFFFAOYSA-N	-2	0	464.605	5.791	40	0		JKABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000038661071	560086054	/nfs/dbraw/zinc/08/60/54/560086054.db2.gz	OJUYFGQEMPENCE-XTLJVHEVSA-N	-2	0	486.693	6.154	40	0	biogenic,in-vitro	JKABRL
O=C([O-])c1ccc(COc2ccc3ccccc3c2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000033603672	569628676	/nfs/dbraw/zinc/62/86/76/569628676.db2.gz	VWEATAMSXCSKLG-OEAKJJBVSA-N	-2	0	496.475	5.212	40	0		JKABRL
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C	ZINC000033706468	569631172	/nfs/dbraw/zinc/63/11/72/569631172.db2.gz	IEDYCIDJMALOQO-VZCUGQLVSA-N	-2	0	476.742	7.899	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1	ZINC000100927475	569776150	/nfs/dbraw/zinc/77/61/50/569776150.db2.gz	WIGPEUXUNPHFLE-ZVBBVAIHSA-N	-2	0	464.569	5.465	40	0		JKABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118922791	569863632	/nfs/dbraw/zinc/86/36/32/569863632.db2.gz	DFOFHELKYLKULT-GSVTWBAMSA-N	-2	0	476.654	5.923	40	0		JKABRL
O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)[O-])cc3s2)cc1	ZINC000140267911	569867389	/nfs/dbraw/zinc/86/73/89/569867389.db2.gz	NZZVLIRIKNOWJU-SJORKVTESA-N	-2	0	470.572	5.116	40	0		JKABRL
Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1	ZINC000224217081	569936863	/nfs/dbraw/zinc/93/68/63/569936863.db2.gz	AMXBBXVNKKLGJP-BJKOFHAPSA-N	-2	0	499.548	5.224	40	0		JKABRL
Cc1c(C(=O)[O-])cccc1-c1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])o1	ZINC000408634389	569985034	/nfs/dbraw/zinc/98/50/34/569985034.db2.gz	QOFZNXCODVCZQQ-ODLFYWEKSA-N	-2	0	481.917	5.610	40	0		JKABRL
O=C([O-])/C(=C/c1cc(Br)c([O-])c(Br)c1)Sc1nc2ccccc2o1	ZINC000408634807	569985384	/nfs/dbraw/zinc/98/53/84/569985384.db2.gz	UYLUHDIVLIIDEW-QPEQYQDCSA-N	-2	0	471.126	5.276	40	0		JKABRL
O=C([O-])/C(=C/c1ccc(-c2cccc(C(=O)[O-])c2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408635361	569985683	/nfs/dbraw/zinc/98/56/83/569985683.db2.gz	ZXTRBGSISMSZCW-WQRHYEAKSA-N	-2	0	468.874	5.566	40	0		JKABRL
Cc1cc2c(cc1OCCCCCC(=O)[O-])occ(-c1ccc(OCCCCCC(=O)[O-])cc1)c2=O	ZINC000263583645	570170601	/nfs/dbraw/zinc/17/06/01/570170601.db2.gz	QCJNRHDJWQFJPR-UHFFFAOYSA-N	-2	0	496.556	5.816	40	0		JKABRL
Cc1ccc(-c2coc3cc(OCCCCCC(=O)[O-])cc(OCCCCCC(=O)[O-])c3c2=O)cc1	ZINC000263583734	570170738	/nfs/dbraw/zinc/17/07/38/570170738.db2.gz	WLCHZAUKAYLEMW-UHFFFAOYSA-N	-2	0	496.556	5.816	40	0		JKABRL
CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@@H](O)CCCC(=O)[O-]	ZINC000299888589	570177923	/nfs/dbraw/zinc/17/79/23/570177923.db2.gz	PKJINWOACFYDQN-XRNNAMLLSA-N	-2	0	472.647	6.657	40	0		JKABRL
O=C([O-])c1ccc(Oc2ccccc2NC(=O)C(c2ccccc2)c2ccccc2)cc1C(=O)[O-]	ZINC000003143971	194231700	/nfs/dbraw/zinc/23/17/00/194231700.db2.gz	WYAOMPCPYHVZLC-UHFFFAOYSA-N	-2	0	467.477	5.646	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1	ZINC000102835935	130319744	/nfs/dbraw/zinc/31/97/44/130319744.db2.gz	MSEGNVWBYBIFCF-HHHXNRCGSA-N	-2	0	480.568	5.176	40	0		JKABRL
O=C([O-])[C@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@@H]1C(=O)[O-]	ZINC000001674470	553982199	/nfs/dbraw/zinc/98/21/99/553982199.db2.gz	TUJMTKOYIFDORK-KYJUHHDHSA-N	-2	0	472.540	6.624	40	0		JKABRL
CCc1c(C)c(C(=O)[O-])[nH]c1Cc1[nH]c(Cc2[nH]c(C(=O)[O-])c(C)c2CC)c(CC)c1CC	ZINC000002518942	554232041	/nfs/dbraw/zinc/23/20/41/554232041.db2.gz	AUDZWJHKEGBIFV-UHFFFAOYSA-N	-2	0	453.583	5.115	40	0	in-vitro	JKABRL
O=C([O-])c1ccc(N(CCN(c2ccc(C(=O)[O-])s2)c2ccccc2)c2ccccc2)s1	ZINC000016487776	556140634	/nfs/dbraw/zinc/14/06/34/556140634.db2.gz	WTORPZWNKDKGRJ-UHFFFAOYSA-N	-2	0	464.568	6.182	40	0		JKABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000038661068	560086061	/nfs/dbraw/zinc/08/60/61/560086061.db2.gz	OJUYFGQEMPENCE-HZJNTORZSA-N	-2	0	486.693	6.154	40	0	biogenic,in-vitro	JKABRL
CCc1ccc(N2C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C(=O)[N-]C2=S)cc1	ZINC000033407223	569625988	/nfs/dbraw/zinc/62/59/88/569625988.db2.gz	MWJFBDFDZCYXRY-DEDYPNTBSA-N	-2	0	460.511	5.187	40	0		JKABRL
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C	ZINC000033706472	569631171	/nfs/dbraw/zinc/63/11/71/569631171.db2.gz	IEDYCIDJMALOQO-HDFNIVDJSA-N	-2	0	476.742	7.899	40	0		JKABRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000087493086	569718033	/nfs/dbraw/zinc/71/80/33/569718033.db2.gz	PAIBKVQNJKUVCE-WOIHECHRSA-N	-2	0	486.693	6.298	40	0		JKABRL
CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000105518534	569853158	/nfs/dbraw/zinc/85/31/58/569853158.db2.gz	OGWMAUSLAKEAAU-UIOOFZCWSA-N	-2	0	480.568	5.247	40	0		JKABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118922790	569863588	/nfs/dbraw/zinc/86/35/88/569863588.db2.gz	DFOFHELKYLKULT-QAJUSHAPSA-N	-2	0	476.654	5.923	40	0		JKABRL
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118934428	569864074	/nfs/dbraw/zinc/86/40/74/569864074.db2.gz	NAQXZSNPIRYIMN-PERCSONFSA-N	-2	0	468.659	7.586	40	0		JKABRL
O=C([O-])C(=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408633398	569984444	/nfs/dbraw/zinc/98/44/44/569984444.db2.gz	KIXSDEUDAQOQNS-WQRHYEAKSA-N	-2	0	467.890	5.301	40	0		JKABRL
COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408633814	569984831	/nfs/dbraw/zinc/98/48/31/569984831.db2.gz	MBTBVBRUPWLWGV-XKZIYDEJSA-N	-2	0	477.494	5.331	40	0		JKABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])n[nH]1	ZINC000408634883	569985376	/nfs/dbraw/zinc/98/53/76/569985376.db2.gz	XPCLIYITVDDLSC-ODLFYWEKSA-N	-2	0	497.916	5.310	40	0		JKABRL
CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000248379893	570078362	/nfs/dbraw/zinc/07/83/62/570078362.db2.gz	OGWMAUSLAKEAAU-UQWUFBTJSA-N	-2	0	480.568	5.247	40	0		JKABRL
O=C([O-])COc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1	ZINC000257287262	570134902	/nfs/dbraw/zinc/13/49/02/570134902.db2.gz	PPEKPHKAKSEOBN-UHFFFAOYSA-N	-2	0	490.943	5.204	40	0		JKABRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]2C1	ZINC000059064554	195387154	/nfs/dbraw/zinc/38/71/54/195387154.db2.gz	PAIBKVQNJKUVCE-CXUPHSDLSA-N	-2	0	486.693	6.298	40	0	in-vitro	JKABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1Cl	ZINC000102835933	130319811	/nfs/dbraw/zinc/31/98/11/130319811.db2.gz	OKIOUKCDSAGLAX-RUZDIDTESA-N	-2	0	470.960	5.507	40	0		JKABRL
Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2[C@@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)[O-])c2)N3)oc1C	ZINC000012372700	526999923	/nfs/dbraw/zinc/99/99/23/526999923.db2.gz	YSEYIDAXQSRKGV-YABKRHPISA-N	-2	0	493.585	5.087	40	0		JKABRL
[O-]c1c(Cl)cc(C(c2cc(Cl)c([O-])c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl	ZINC000001599564	553980213	/nfs/dbraw/zinc/98/02/13/553980213.db2.gz	XAIYFZFIAKWPHQ-UHFFFAOYSA-N	-2	0	455.379	7.214	40	0		JKABRL
O=C([O-])[C@H](Nc1ccc(Cc2ccc(N[C@H](C(=O)[O-])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001735567	553984967	/nfs/dbraw/zinc/98/49/67/553984967.db2.gz	AKIJBWLOZLGBHT-MKPDMIMOSA-N	-2	0	466.537	5.753	40	0		JKABRL
CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@@H](O)CCCC(=O)[O-]	ZINC000004862736	554482646	/nfs/dbraw/zinc/48/26/46/554482646.db2.gz	PKJINWOACFYDQN-FFVQPXRTSA-N	-2	0	472.647	6.657	40	0		JKABRL
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000013507586	555476538	/nfs/dbraw/zinc/47/65/38/555476538.db2.gz	OINNEUNVOZHBOX-KWBDAJKESA-N	-3	0	450.449	6.358	40	0	in-man	JKABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013542872	555489432	/nfs/dbraw/zinc/48/94/32/555489432.db2.gz	YZVVZYNJACRDSJ-QIZZZRFXSA-N	-2	0	454.629	5.254	40	0		JKABRL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(O)cc2)c1=O	ZINC000100569998	569764961	/nfs/dbraw/zinc/76/49/61/569764961.db2.gz	WGRPQWDPSDPYEV-ZEQRLZLVSA-N	-2	0	468.642	5.305	40	0		JKABRL
O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)[O-])cc3s2)cc1	ZINC000140268251	569867371	/nfs/dbraw/zinc/86/73/71/569867371.db2.gz	NZZVLIRIKNOWJU-IAGOWNOFSA-N	-2	0	470.572	5.116	40	0		JKABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1	ZINC000223116770	569899936	/nfs/dbraw/zinc/89/99/36/569899936.db2.gz	YPJPHAKOIPYKJE-GOTSBHOMSA-N	-2	0	491.569	5.043	40	0		JKABRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])o1	ZINC000408632346	569983566	/nfs/dbraw/zinc/98/35/66/569983566.db2.gz	DPZASYUBEUXCPQ-ODLFYWEKSA-N	-2	0	482.901	5.874	40	0		JKABRL
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])o1	ZINC000408633592	569984593	/nfs/dbraw/zinc/98/45/93/569984593.db2.gz	KRESIHITSBNAQW-ODLFYWEKSA-N	-2	0	482.901	5.874	40	0		JKABRL
O=C([O-])C(=Cc1cc(Br)cc(Cl)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408634616	569985280	/nfs/dbraw/zinc/98/52/80/569985280.db2.gz	SMDMWZOIEPSQBO-MLPAPPSSSA-N	-2	0	487.162	5.464	40	0		JKABRL
O=C([O-])C(=Cc1cc(Cl)cc(Br)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408634812	569985401	/nfs/dbraw/zinc/98/54/01/569985401.db2.gz	VAUJKFNBCPEVRM-MLPAPPSSSA-N	-2	0	487.162	5.464	40	0		JKABRL
O=C([O-])/C(=C/c1cc(Cl)cc(Br)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408635234	569985647	/nfs/dbraw/zinc/98/56/47/569985647.db2.gz	YMXDBFCZYWWWDU-MLPAPPSSSA-N	-2	0	488.146	5.729	40	0		JKABRL
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1C(C)C	ZINC000408682326	570012901	/nfs/dbraw/zinc/01/29/01/570012901.db2.gz	XFYLAEUWCIJLEC-UHFFFAOYSA-N	-2	0	488.631	5.037	40	0		JKABRL
Cc1c(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)c(C(=O)[O-])nn1-c1cccc(Cl)c1	ZINC000096306032	130056094	/nfs/dbraw/zinc/05/60/94/130056094.db2.gz	IJYBCNZJGIJQGQ-UHFFFAOYSA-N	-2	0	486.709	5.208	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc(O)c1	ZINC000102835937	130319758	/nfs/dbraw/zinc/31/97/58/130319758.db2.gz	MSEGNVWBYBIFCF-MHZLTWQESA-N	-2	0	480.568	5.176	40	0		JKABRL
Cc1nc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2[C@@H]4CC[C@@H](C4)[C@@H]2[C@H](c2cccc(C(=O)[O-])c2)N3)oc1C	ZINC000012372701	526999734	/nfs/dbraw/zinc/99/97/34/526999734.db2.gz	YSEYIDAXQSRKGV-XFXJRTLBSA-N	-2	0	493.585	5.087	40	0		JKABRL
O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3s2)cc1	ZINC000013151578	555359136	/nfs/dbraw/zinc/35/91/36/555359136.db2.gz	XGFFMESCQNUWFZ-UHFFFAOYSA-N	-2	0	464.524	5.237	40	0		JKABRL
O=C([O-])c1cc(NC(=O)c2cc(Sc3nc4ccccc4[nH]3)c3ccccc3c2[O-])cc(C(=O)[O-])c1	ZINC000016525378	556142097	/nfs/dbraw/zinc/14/20/97/556142097.db2.gz	REIXPBHBPJHYCC-UHFFFAOYSA-N	-3	0	499.504	5.222	40	0		JKABRL
CCCCCOc1ccc(C(=O)Oc2ccc(C(SCC(=O)[O-])SCC(=O)[O-])cc2)cc1	ZINC000016638613	556149417	/nfs/dbraw/zinc/14/94/17/556149417.db2.gz	QEELFSINDQCCIV-UHFFFAOYSA-N	-2	0	478.588	5.109	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1	ZINC000017823232	556267290	/nfs/dbraw/zinc/26/72/90/556267290.db2.gz	WIGPEUXUNPHFLE-CLJLJLNGSA-N	-2	0	464.569	5.465	40	0		JKABRL
CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@H](O)CCCC(=O)[O-]	ZINC000027644072	556301623	/nfs/dbraw/zinc/30/16/23/556301623.db2.gz	PKJINWOACFYDQN-QSGXZHDASA-N	-2	0	472.647	6.657	40	0	in-vitro	JKABRL
CC1(C)CC[C@]2(C(=O)[O-])CCC3=C(CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H](O)[C@H](O)[C@@]3(C)C(=O)[O-])[C@@H]2C1	ZINC000095869726	560061517	/nfs/dbraw/zinc/06/15/17/560061517.db2.gz	VZRKWGPIZJDNHC-LUNVCWBOSA-N	-2	0	488.665	5.023	40	0	biogenic,in-vitro	JKABRL
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000033999279	563111599	/nfs/dbraw/zinc/11/15/99/563111599.db2.gz	OINNEUNVOZHBOX-GJCDQOAASA-N	-3	0	450.449	6.358	40	0	in-vivo	JKABRL
CC(C)CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C	ZINC000033706473	569631163	/nfs/dbraw/zinc/63/11/63/569631163.db2.gz	IEDYCIDJMALOQO-RLXNTXKSSA-N	-2	0	476.742	7.899	40	0		JKABRL
CCCCCCc1c(CCCCCC)c(C(=O)[O-])c(C(=O)[O-])c(CCCCCC)c1C(=O)[O-]	ZINC000082013994	569707936	/nfs/dbraw/zinc/70/79/36/569707936.db2.gz	ZFACJBBNOQNHII-UHFFFAOYSA-N	-3	0	462.627	7.150	40	0		JKABRL
O=C([O-])c1ccc(OCCCCCCCCCCCCCCCOc2ccc(C(=O)[O-])cc2)cc1	ZINC000095871266	569729340	/nfs/dbraw/zinc/72/93/40/569729340.db2.gz	FVCHWCQLRUSXMC-UHFFFAOYSA-N	-2	0	484.633	7.612	40	0		JKABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(/C=C/c1ccccc1)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000100150496	569754154	/nfs/dbraw/zinc/75/41/54/569754154.db2.gz	QHGHLNRLBPSZIL-VHEBQXMUSA-N	-2	0	462.553	5.931	40	0		JKABRL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(O)cc2)c1=O	ZINC000100570000	569764952	/nfs/dbraw/zinc/76/49/52/569764952.db2.gz	WGRPQWDPSDPYEV-DNQXCXABSA-N	-2	0	468.642	5.305	40	0		JKABRL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118922789	569863603	/nfs/dbraw/zinc/86/36/03/569863603.db2.gz	DFOFHELKYLKULT-XETUOGFFSA-N	-2	0	476.654	5.923	40	0		JKABRL
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118922788	569863622	/nfs/dbraw/zinc/86/36/22/569863622.db2.gz	DFOFHELKYLKULT-MTFFYUJESA-N	-2	0	476.654	5.923	40	0		JKABRL
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118934431	569864095	/nfs/dbraw/zinc/86/40/95/569864095.db2.gz	NAQXZSNPIRYIMN-BAVCMNQCSA-N	-2	0	468.659	7.586	40	0		JKABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1	ZINC000223116597	569899908	/nfs/dbraw/zinc/89/99/08/569899908.db2.gz	YPJPHAKOIPYKJE-DHIUTWEWSA-N	-2	0	491.569	5.043	40	0		JKABRL
Cc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1	ZINC000224216989	569936895	/nfs/dbraw/zinc/93/68/95/569936895.db2.gz	AMXBBXVNKKLGJP-ZEQRLZLVSA-N	-2	0	499.548	5.224	40	0		JKABRL
COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408631988	569983373	/nfs/dbraw/zinc/98/33/73/569983373.db2.gz	CCYMXKTVKUOYAX-XKZIYDEJSA-N	-2	0	476.510	5.067	40	0		JKABRL
O=C([O-])/C(=C/c1cc(Br)c([O-])c(Br)c1)Sc1nc2ccccc2[nH]1	ZINC000408632629	569983943	/nfs/dbraw/zinc/98/39/43/569983943.db2.gz	FYRAROKQGAXWSX-QPEQYQDCSA-N	-2	0	470.142	5.011	40	0		JKABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])n[nH]1	ZINC000408633210	569984295	/nfs/dbraw/zinc/98/42/95/569984295.db2.gz	XDGXBICTAGJBGU-ODLFYWEKSA-N	-2	0	497.916	5.310	40	0		JKABRL
O=C([O-])/C(=C/c1ccc(-c2ccccc2C(=O)[O-])o1)Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408635339	569985713	/nfs/dbraw/zinc/98/57/13/569985713.db2.gz	ZNWSUAQURIWAIB-WQRHYEAKSA-N	-2	0	468.874	5.566	40	0		JKABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])o1	ZINC000408635284	569985715	/nfs/dbraw/zinc/98/57/15/569985715.db2.gz	ZVSUSOVSVZJJLI-ODLFYWEKSA-N	-2	0	498.900	5.575	40	0		JKABRL
O=C([O-])CCCCCOc1ccc(-c2coc3cc(OCCCCCC(=O)[O-])ccc3c2=O)cc1	ZINC000263583651	570170573	/nfs/dbraw/zinc/17/05/73/570170573.db2.gz	RHGHYQYXSXVFII-UHFFFAOYSA-N	-2	0	482.529	5.508	40	0		JKABRL
CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@@H](O)CCCC(=O)[O-]	ZINC000299888588	570177844	/nfs/dbraw/zinc/17/78/44/570177844.db2.gz	PKJINWOACFYDQN-JFJGYPMOSA-N	-2	0	472.647	6.657	40	0		JKABRL
O=C([O-])c1ccc(Oc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1C(=O)[O-]	ZINC000003143969	194231738	/nfs/dbraw/zinc/23/17/38/194231738.db2.gz	DNLFQQIGUJOWOV-UHFFFAOYSA-N	-2	0	467.477	5.646	40	0		JKABRL
O=C([O-])[C@@H](Nc1ccc(Oc2ccc(N[C@H](C(=O)[O-])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001735578	553984928	/nfs/dbraw/zinc/98/49/28/553984928.db2.gz	FCFCTWPTIVYEBK-UIOOFZCWSA-N	-2	0	468.509	5.955	40	0		JKABRL
O=C([O-])[C@H](Nc1ccc(Cc2ccc(N[C@@H](C(=O)[O-])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001735569	553984941	/nfs/dbraw/zinc/98/49/41/553984941.db2.gz	AKIJBWLOZLGBHT-KAYWLYCHSA-N	-2	0	466.537	5.753	40	0		JKABRL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(O)cc2)c1=O	ZINC000013372008	555392719	/nfs/dbraw/zinc/39/27/19/555392719.db2.gz	WGRPQWDPSDPYEV-XMGLRAKGSA-N	-2	0	468.642	5.305	40	0		JKABRL
CCCc1nc2ccc(Cc3ccc4nc(CCC)c(CC)c(C(=O)[O-])c4c3)cc2c(C(=O)[O-])c1CC	ZINC000019143315	556331697	/nfs/dbraw/zinc/33/16/97/556331697.db2.gz	NOTMYSSLSXCXSU-UHFFFAOYSA-N	-2	0	498.623	6.800	40	0		JKABRL
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000038661073	560086078	/nfs/dbraw/zinc/08/60/78/560086078.db2.gz	OJUYFGQEMPENCE-QSEKYHCWSA-N	-2	0	486.693	6.154	40	0	biogenic,in-vitro	JKABRL
CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)[O-])CC(=O)[O-])/C(C)=C/C=C(/C)C(=O)[O-]	ZINC000038196086	569800626	/nfs/dbraw/zinc/80/06/26/569800626.db2.gz	SHCXABJSXUACKU-FAIZTROHSA-N	-3	0	486.605	5.886	40	0		JKABRL
O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)[O-])cc3s2)cc1	ZINC000140268077	569867394	/nfs/dbraw/zinc/86/73/94/569867394.db2.gz	NZZVLIRIKNOWJU-IRXDYDNUSA-N	-2	0	470.572	5.116	40	0		JKABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1	ZINC000223116651	569899921	/nfs/dbraw/zinc/89/99/21/569899921.db2.gz	YPJPHAKOIPYKJE-PKTZIBPZSA-N	-2	0	491.569	5.043	40	0		JKABRL
Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1	ZINC000224217043	569936893	/nfs/dbraw/zinc/93/68/93/569936893.db2.gz	AMXBBXVNKKLGJP-RPWUZVMVSA-N	-2	0	499.548	5.224	40	0		JKABRL
Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1	ZINC000224249683	569938075	/nfs/dbraw/zinc/93/80/75/569938075.db2.gz	BLRRKFIEUHLUPF-RPWUZVMVSA-N	-2	0	499.548	5.224	40	0		JKABRL
CCn1c(S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408632278	569983631	/nfs/dbraw/zinc/98/36/31/569983631.db2.gz	IHRIAIVLGOHLPC-MOSHPQCFSA-N	-2	0	495.944	5.794	40	0		JKABRL
O=C([O-])C(=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408635354	569985623	/nfs/dbraw/zinc/98/56/23/569985623.db2.gz	ZTDGIDSJUOXRGD-WQRHYEAKSA-N	-2	0	467.890	5.301	40	0		JKABRL
O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Oc3ccc(Cl)cc3Cl)cc2)c1	ZINC000226860924	570039076	/nfs/dbraw/zinc/03/90/76/570039076.db2.gz	LYXUTOHDNQMLKR-UHFFFAOYSA-N	-2	0	472.733	5.938	40	0		JKABRL
CCCCCCn1[n-]c(C)c(C(c2c(C)[n-]n(CCCCCC)c2=O)c2ccc(O)cc2)c1=O	ZINC000245380319	570067421	/nfs/dbraw/zinc/06/74/21/570067421.db2.gz	WGRPQWDPSDPYEV-QEIWAGNOSA-N	-2	0	468.642	5.305	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1	ZINC000248129409	570074848	/nfs/dbraw/zinc/07/48/48/570074848.db2.gz	WIGPEUXUNPHFLE-UQWUFBTJSA-N	-2	0	464.569	5.465	40	0		JKABRL
O=C([O-])c1ccccc1NC(=O)c1ccc(Oc2cccc(C(=O)Nc3ccccc3C(=O)[O-])c2)cc1	ZINC000001209237	194071004	/nfs/dbraw/zinc/07/10/04/194071004.db2.gz	HBXHCNSGIDTVME-UHFFFAOYSA-N	-2	0	496.475	5.380	40	0		JKABRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1Cl	ZINC000102835930	130319886	/nfs/dbraw/zinc/31/98/86/130319886.db2.gz	OKIOUKCDSAGLAX-VWLOTQADSA-N	-2	0	470.960	5.507	40	0		JKABRL
O=C([O-])[C@H](Nc1ccc(Oc2ccc(N[C@H](C(=O)[O-])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001735579	553984905	/nfs/dbraw/zinc/98/49/05/553984905.db2.gz	FCFCTWPTIVYEBK-WMPKNSHKSA-N	-2	0	468.509	5.955	40	0		JKABRL
O=C([O-])[C@H](Nc1ccc(Oc2ccc(N[C@@H](C(=O)[O-])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001735581	553984915	/nfs/dbraw/zinc/98/49/15/553984915.db2.gz	FCFCTWPTIVYEBK-CLJLJLNGSA-N	-2	0	468.509	5.955	40	0		JKABRL
CCCCOC(=S)[N-]c1ccc(S(=O)(=O)c2ccc([N-]C(=S)OCCCC)cc2)cc1	ZINC000004823121	554482300	/nfs/dbraw/zinc/48/23/00/554482300.db2.gz	DBOYIONYYSFMAV-UHFFFAOYSA-N	-2	0	480.677	5.546	40	0		JKABRL
O=C([O-])c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=O)[O-])c3)c(-c3ccccc3)c2)c1	ZINC000009426043	555190784	/nfs/dbraw/zinc/19/07/84/555190784.db2.gz	VIMMMLAXTIEEEC-UHFFFAOYSA-N	-2	0	480.476	5.255	40	0		JKABRL
Cc1ccc2nc(Nc3cccc(/C=C/C(=O)[O-])c3)c(Nc3cccc(/C=C/C(=O)[O-])c3)nc2c1	ZINC000016348366	556136042	/nfs/dbraw/zinc/13/60/42/556136042.db2.gz	ILJIZZRZLICCAE-JOWSBRCASA-N	-2	0	466.497	5.621	40	0		JKABRL
CC(C)CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](C(C)(C)C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C	ZINC000033706470	569631187	/nfs/dbraw/zinc/63/11/87/569631187.db2.gz	IEDYCIDJMALOQO-OFOUQTHVSA-N	-2	0	476.742	7.899	40	0		JKABRL
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])ccc4C)c3C)C(=O)[N-]C2=S)cc1	ZINC000033774332	569634318	/nfs/dbraw/zinc/63/43/18/569634318.db2.gz	KAMFSEREFRKOQS-LPYMAVHISA-N	-2	0	487.581	5.335	40	0		JKABRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCCC3)o2)c1	ZINC000223116716	569899897	/nfs/dbraw/zinc/89/98/97/569899897.db2.gz	YPJPHAKOIPYKJE-XZOQPEGZSA-N	-2	0	491.569	5.043	40	0		JKABRL
Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1	ZINC000224249766	569938073	/nfs/dbraw/zinc/93/80/73/569938073.db2.gz	BLRRKFIEUHLUPF-DNQXCXABSA-N	-2	0	499.548	5.224	40	0		JKABRL
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])o1	ZINC000408631722	569983205	/nfs/dbraw/zinc/98/32/05/569983205.db2.gz	BETYHQBTTQXESD-ODLFYWEKSA-N	-2	0	482.901	5.874	40	0		JKABRL
O=C([O-])/C(=C/c1cc(Br)cc(Cl)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408631957	569983349	/nfs/dbraw/zinc/98/33/49/569983349.db2.gz	BQWSKYRMZJVZHZ-MLPAPPSSSA-N	-2	0	488.146	5.729	40	0		JKABRL
CCn1c(S/C(=C\c2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408634826	569985380	/nfs/dbraw/zinc/98/53/80/569985380.db2.gz	VEDNSXPYXNPLHO-NVNXTCNLSA-N	-2	0	470.765	5.849	40	0		JKABRL
CCn1c(S/C(=C\c2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408634930	569985387	/nfs/dbraw/zinc/98/53/87/569985387.db2.gz	YCCLFZXDCRKFDQ-IUXPMGMMSA-N	-2	0	496.372	5.212	40	0		JKABRL
Cc1cc(OCCCCCC(=O)[O-])c2c(c1)occ(-c1ccc(OCCCCC(=O)[O-])cc1)c2=O	ZINC000263583704	570170563	/nfs/dbraw/zinc/17/05/63/570170563.db2.gz	ULEMAQWKCUPDED-UHFFFAOYSA-N	-2	0	482.529	5.426	40	0		JKABRL
CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C/C=C(/C)C(=O)[O-]	ZINC000271778126	570174003	/nfs/dbraw/zinc/17/40/03/570174003.db2.gz	SHCXABJSXUACKU-BENWYCKNSA-N	-3	0	486.605	5.886	40	0		JKABRL
O=C([O-])C1(CCCCC2(C(=O)[O-])c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21	ZINC000390822654	570185409	/nfs/dbraw/zinc/18/54/09/570185409.db2.gz	FVDJDOGYMMOIOF-UHFFFAOYSA-N	-2	0	474.556	6.649	40	0		JKABRL
O=C([O-])c1ccccc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2)cc1	ZINC000001433762	194120125	/nfs/dbraw/zinc/12/01/25/194120125.db2.gz	UIRNMCRFFYWCBB-UHFFFAOYSA-N	-2	0	496.475	5.380	40	0		JKABRL
O=c1[nH]c2ccccc2c([O-])c1C(c1ccc(Cl)c(Cl)c1)c1c([O-])c2ccccc2[nH]c1=O	ZINC000021123087	195279684	/nfs/dbraw/zinc/27/96/84/195279684.db2.gz	ISJSMHOGZWTFJR-UHFFFAOYSA-N	-2	0	479.319	5.268	40	0		JKABRL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@H]2C1	ZINC000059064555	195387092	/nfs/dbraw/zinc/38/70/92/195387092.db2.gz	PAIBKVQNJKUVCE-NYCXKNSZSA-N	-2	0	486.693	6.298	40	0	in-vitro	JKABRL
CCn1c(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408635010	195482989	/nfs/dbraw/zinc/48/29/89/195482989.db2.gz	WLTCGILMXAUFEJ-MOSHPQCFSA-N	-2	0	495.944	5.794	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl	ZINC000102835684	130319830	/nfs/dbraw/zinc/31/98/30/130319830.db2.gz	JADYWUBJFIEWTI-MHZLTWQESA-N	-2	0	499.014	6.124	40	0		JKABRL
O=C([O-])[C@@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1C(=O)[O-]	ZINC000001674469	553982214	/nfs/dbraw/zinc/98/22/14/553982214.db2.gz	TUJMTKOYIFDORK-LOYHVIPDSA-N	-2	0	472.540	6.624	40	0		JKABRL
O=C([O-])[C@@H](Nc1ccc(Cc2ccc(N[C@H](C(=O)[O-])c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001735566	553984908	/nfs/dbraw/zinc/98/49/08/553984908.db2.gz	AKIJBWLOZLGBHT-SVBPBHIXSA-N	-2	0	466.537	5.753	40	0		JKABRL
Cc1cc(C)c(NC(=O)c2cc(C(=O)[O-])c(C(=O)Nc3c(C)cc(C)cc3C)cc2C(=O)[O-])c(C)c1	ZINC000001741216	553985457	/nfs/dbraw/zinc/98/54/57/553985457.db2.gz	YJVXPPSLMKEGSA-UHFFFAOYSA-N	-2	0	488.540	5.438	40	0		JKABRL
CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@@H](O)CCCC(=O)[O-]	ZINC000027644066	556301250	/nfs/dbraw/zinc/30/12/50/556301250.db2.gz	PKJINWOACFYDQN-CBLJFZHBSA-N	-2	0	472.647	6.657	40	0	in-vitro	JKABRL
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000034996883	569673701	/nfs/dbraw/zinc/67/37/01/569673701.db2.gz	NAQXZSNPIRYIMN-QCYZZNICSA-N	-2	0	468.659	7.586	40	0		JKABRL
CCc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)[N-]C2=S)cc1	ZINC000035169082	569677265	/nfs/dbraw/zinc/67/72/65/569677265.db2.gz	DRYAODWBZHZHHC-DEDYPNTBSA-N	-2	0	460.511	5.187	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1	ZINC000100927474	569776143	/nfs/dbraw/zinc/77/61/43/569776143.db2.gz	WIGPEUXUNPHFLE-UIOOFZCWSA-N	-2	0	464.569	5.465	40	0		JKABRL
CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000105518541	569853102	/nfs/dbraw/zinc/85/31/02/569853102.db2.gz	OGWMAUSLAKEAAU-CLJLJLNGSA-N	-2	0	480.568	5.247	40	0		JKABRL
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118934430	569864081	/nfs/dbraw/zinc/86/40/81/569864081.db2.gz	NAQXZSNPIRYIMN-NWKZBHTNSA-N	-2	0	468.659	7.586	40	0		JKABRL
O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)[O-])cc3s2)cc1	ZINC000140268396	569867357	/nfs/dbraw/zinc/86/73/57/569867357.db2.gz	NZZVLIRIKNOWJU-DLBZAZTESA-N	-2	0	470.572	5.116	40	0		JKABRL
Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1	ZINC000224249633	569938107	/nfs/dbraw/zinc/93/81/07/569938107.db2.gz	BLRRKFIEUHLUPF-ZEQRLZLVSA-N	-2	0	499.548	5.224	40	0		JKABRL
O=C([O-])C(=Cc1ccc(-c2ccccc2C(=O)[O-])o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408631953	569983367	/nfs/dbraw/zinc/98/33/67/569983367.db2.gz	BOWQEVMYHMVZKO-WQRHYEAKSA-N	-2	0	467.890	5.301	40	0		JKABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000408632584	569983920	/nfs/dbraw/zinc/98/39/20/569983920.db2.gz	JSFWFZQUSYJSPE-ODLFYWEKSA-N	-2	0	497.916	5.310	40	0		JKABRL
O=C([O-])/C(=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1)Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408632914	569984105	/nfs/dbraw/zinc/98/41/05/569984105.db2.gz	HKZABZZPYDAERJ-WQRHYEAKSA-N	-2	0	468.874	5.566	40	0		JKABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])o1	ZINC000408633022	569984206	/nfs/dbraw/zinc/98/42/06/569984206.db2.gz	LBMBSGYKGYLLSY-ODLFYWEKSA-N	-2	0	498.900	5.575	40	0		JKABRL
CCn1c(S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408633268	569984377	/nfs/dbraw/zinc/98/43/77/569984377.db2.gz	JMONJSJGZPRQBS-MOSHPQCFSA-N	-2	0	495.944	5.794	40	0		JKABRL
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])o1	ZINC000408633691	569984731	/nfs/dbraw/zinc/98/47/31/569984731.db2.gz	LNRDCSUZOULDMT-ODLFYWEKSA-N	-2	0	481.917	5.610	40	0		JKABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])o1	ZINC000408634711	569985285	/nfs/dbraw/zinc/98/52/85/569985285.db2.gz	WTAWCNWJNQYCHD-RZNTYIFUSA-N	-2	0	473.721	5.629	40	0		JKABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])o1	ZINC000408635059	569985548	/nfs/dbraw/zinc/98/55/48/569985548.db2.gz	YJVJRGOSLLJRSQ-ODLFYWEKSA-N	-2	0	498.900	5.575	40	0		JKABRL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1Cl	ZINC000102835681	130319771	/nfs/dbraw/zinc/31/97/71/130319771.db2.gz	JADYWUBJFIEWTI-HHHXNRCGSA-N	-2	0	499.014	6.124	40	0		JKABRL
O=C([O-])c1cc(C(=O)CCCC(=O)c2cc(C(=O)[O-])c(O)c3ccccc23)c2ccccc2c1O	ZINC000001565925	553978435	/nfs/dbraw/zinc/97/84/35/553978435.db2.gz	RQLNRATZCRXDRH-UHFFFAOYSA-N	-2	0	472.449	5.037	40	0		JKABRL
O=C([O-])[C@H]1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)[C@H]1C(=O)[O-]	ZINC000001674468	553982142	/nfs/dbraw/zinc/98/21/42/553982142.db2.gz	TUJMTKOYIFDORK-RNPORBBMSA-N	-2	0	472.540	6.624	40	0		JKABRL
Cc1cccc(Sc2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c([O-])c3ccccc23)n1	ZINC000016362451	556136372	/nfs/dbraw/zinc/13/63/72/556136372.db2.gz	VGWSKZGOHMMDIO-UHFFFAOYSA-N	-3	0	474.494	5.049	40	0		JKABRL
CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](Sc1ccc(C(=O)[O-])cc1)[C@@H](O)CCCC(=O)[O-]	ZINC000008625283	569592346	/nfs/dbraw/zinc/59/23/46/569592346.db2.gz	PKJINWOACFYDQN-DYXAOADDSA-N	-2	0	472.647	6.657	40	0		JKABRL
CCc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C(=O)[N-]C2=S)cc1	ZINC000033536922	569627571	/nfs/dbraw/zinc/62/75/71/569627571.db2.gz	PWFPOZOMWOJQCZ-HZHRSRAPSA-N	-2	0	486.549	5.198	40	0		JKABRL
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)[N-]C2=S)cc1	ZINC000033586621	569628260	/nfs/dbraw/zinc/62/82/60/569628260.db2.gz	MKBDKMAPXFHTRZ-HYARGMPZSA-N	-2	0	487.581	5.335	40	0		JKABRL
CO[C@H](C/C=C/C=C/CC/C=C/C[C@H](C)/C=C/C(=C/C(=O)[O-])CC(=O)[O-])/C(C)=C/C=C(\C)C(=O)[O-]	ZINC000136948750	569864730	/nfs/dbraw/zinc/86/47/30/569864730.db2.gz	SHCXABJSXUACKU-KVXVOSKDSA-N	-3	0	486.605	5.886	40	0		JKABRL
Cc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1	ZINC000224217125	569936897	/nfs/dbraw/zinc/93/68/97/569936897.db2.gz	AMXBBXVNKKLGJP-DNQXCXABSA-N	-2	0	499.548	5.224	40	0		JKABRL
Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1	ZINC000224249714	569938108	/nfs/dbraw/zinc/93/81/08/569938108.db2.gz	BLRRKFIEUHLUPF-BJKOFHAPSA-N	-2	0	499.548	5.224	40	0		JKABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])n[nH]1	ZINC000408632802	569983999	/nfs/dbraw/zinc/98/39/99/569983999.db2.gz	SWUNMKCOMHWRAN-RZNTYIFUSA-N	-2	0	472.737	5.364	40	0		JKABRL
Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])o1	ZINC000408634600	569985278	/nfs/dbraw/zinc/98/52/78/569985278.db2.gz	SFWZMCJLCRIYCF-ODLFYWEKSA-N	-2	0	481.917	5.610	40	0		JKABRL