smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)/C(=N\[N-]c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)/C(=N/[N-]c1ccc(C)cc1)C(=O)OC	ZINC000003174233	552299608	/nfs/dbraw/zinc/29/96/08/552299608.db2.gz	UJCQVTWYTYZMCI-SIHVKLMXSA-N	-2	0	524.577	1.588	40	30		KDEBRL
CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N=P([O-])([O-])[O-])n1	ZINC000003989268	561693219	/nfs/dbraw/zinc/69/32/19/561693219.db2.gz	ZCCUWMICIWSJIX-NQJJCJBVSA-O	-3	0	685.708	1.220	40	30	fda	KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000008234240	552985261	/nfs/dbraw/zinc/98/52/61/552985261.db2.gz	FYQXODZRNSCOTR-QLKRWLHJSA-N	-3	0	726.816	1.667	40	30	biogenic,in-vitro	KDEBRL
Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2)cc(CN(CC(=O)[O-])CC(=O)[O-])c1O	ZINC000026644896	553820009	/nfs/dbraw/zinc/82/00/09/553820009.db2.gz	SESORLVFYDXIDP-BRPDVVIDSA-N	-5	0	672.665	1.647	40	30		KDEBRL
O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])c(O)c2N=Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21	ZINC000059042860	554371833	/nfs/dbraw/zinc/37/18/33/554371833.db2.gz	WFTOCICBYWWPEM-DYTRJAOYSA-N	-3	0	554.536	1.666	40	30		KDEBRL
CCOC(=O)C(CCC(=O)[O-])N=Nc1cc(N=NC(CCC(=O)[O-])C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000059662129	554420707	/nfs/dbraw/zinc/42/07/07/554420707.db2.gz	GHRXPMDSPDZGMC-ZCJKAFFOSA-N	-2	0	540.442	1.895	40	30		KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000079114504	291685670	/nfs/dbraw/zinc/68/56/70/291685670.db2.gz	FYQXODZRNSCOTR-BGQFEECHSA-N	-3	0	726.816	1.667	40	30	biogenic,in-vitro	KDEBRL
CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC	ZINC000087515359	553693280	/nfs/dbraw/zinc/69/32/80/553693280.db2.gz	XLNCEHRXXWQMPK-WTGOVRMQSA-N	-5	0	746.570	1.717	40	30	in-vitro	KDEBRL
CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(N=P([O-])([O-])[O-])n1	ZINC000096006023	553716369	/nfs/dbraw/zinc/71/63/69/553716369.db2.gz	ZCCUWMICIWSJIX-XHNDKCDBSA-O	-3	0	685.708	1.220	40	30	fda	KDEBRL
COC(=O)/C(=N\[N-]c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)/C(=N\[N-]c1ccc(C)cc1)C(=O)OC	ZINC000097983216	554007905	/nfs/dbraw/zinc/00/79/05/554007905.db2.gz	UJCQVTWYTYZMCI-ZFQRDYFNSA-N	-2	0	524.577	1.588	40	30		KDEBRL
O=S(=O)([O-])c1ccc2c(ccc(O)c2N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc32)c1	ZINC000100029803	554184316	/nfs/dbraw/zinc/18/43/16/554184316.db2.gz	UEBCIOOKHXNTFD-UZYVYHOESA-N	-3	0	554.536	1.698	40	30		KDEBRL
O=S(=O)([O-])c1ccc2c(ccc(O)c2N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc32)c1	ZINC000100029805	554184326	/nfs/dbraw/zinc/18/43/26/554184326.db2.gz	UEBCIOOKHXNTFD-DYTRJAOYSA-N	-3	0	554.536	1.698	40	30		KDEBRL
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(C(=O)[O-])s3)CC[C@@H]12)c1csc(N)n1	ZINC000100030361	554185083	/nfs/dbraw/zinc/18/50/83/554185083.db2.gz	KWQIQRREOXOQRF-UMSYQNBHSA-N	-2	0	552.616	1.159	40	30		KDEBRL
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(C(=O)[O-])s3)CC[C@H]12)c1csc(N)n1	ZINC000100030364	554185052	/nfs/dbraw/zinc/18/50/52/554185052.db2.gz	KWQIQRREOXOQRF-HFJGBHOBSA-N	-2	0	552.616	1.159	40	30		KDEBRL
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(C(=O)[O-])s3)CC[C@@H]12)c1csc(N)n1	ZINC000100030372	554185073	/nfs/dbraw/zinc/18/50/73/554185073.db2.gz	KWQIQRREOXOQRF-ABTDTHJOSA-N	-2	0	552.616	1.159	40	30		KDEBRL
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(C)c(C(=O)[O-])s3)CC[C@H]12)c1csc(N)n1	ZINC000100030376	554185047	/nfs/dbraw/zinc/18/50/47/554185047.db2.gz	KWQIQRREOXOQRF-VQSGLWAOSA-N	-2	0	552.616	1.159	40	30		KDEBRL
CC1=C/C(=C(\c2cccc(N(CC(=O)[O-])CC(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(N(CC(=O)[O-])CC(=O)[O-])C1=O	ZINC000100114722	554222967	/nfs/dbraw/zinc/22/29/67/554222967.db2.gz	ABGGRHFTENUVAR-IMRQLAEWSA-N	-5	0	614.585	1.595	40	30		KDEBRL
CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3NC(C)=O)C=C2S(=O)(=O)[O-])cc1	ZINC000100224499	1066435682	/nfs/dbraw/zinc/43/56/82/1066435682.db2.gz	SDWNNQSMINWEPK-LYBHJNIJSA-N	-2	0	522.517	1.743	40	30		KDEBRL
O=S(=O)([O-])c1ccc2c(c1)cc(S(=O)(=O)[O-])c(O)c2N=Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21	ZINC000100513516	554408680	/nfs/dbraw/zinc/40/86/80/554408680.db2.gz	WFTOCICBYWWPEM-UZYVYHOESA-N	-3	0	554.536	1.666	40	30		KDEBRL
CC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N[C@@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000102415298	1066436632	/nfs/dbraw/zinc/43/66/32/1066436632.db2.gz	HLCCBGCVUHZZLU-ROUUACIJSA-N	-3	0	525.561	1.177	40	30		KDEBRL
CC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N[C@@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000102415299	1066436918	/nfs/dbraw/zinc/43/69/18/1066436918.db2.gz	HLCCBGCVUHZZLU-HDICACEKSA-N	-3	0	525.561	1.177	40	30		KDEBRL
CC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N[C@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-]	ZINC000102415301	1066436566	/nfs/dbraw/zinc/43/65/66/1066436566.db2.gz	HLCCBGCVUHZZLU-QZTJIDSGSA-N	-3	0	525.561	1.177	40	30		KDEBRL
CN(CCCC(=O)[O-])S(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N(C)CCCC(=O)[O-])ccc1-2	ZINC000102626474	1066436795	/nfs/dbraw/zinc/43/67/95/1066436795.db2.gz	YAIKQTQDVAZUQR-UHFFFAOYSA-N	-3	0	553.615	1.864	40	30		KDEBRL
CC(=O)Nc1ccc2c(c1)C(=O)C(=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1)C(S(=O)(=O)[O-])=C2	ZINC000114021406	1066437668	/nfs/dbraw/zinc/43/76/68/1066437668.db2.gz	NZIUUYVTBDHFPN-FCDQGJHFSA-N	-2	0	573.583	1.131	40	30		KDEBRL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000118919019	571445452	/nfs/dbraw/zinc/44/54/52/571445452.db2.gz	YFNSCKARIFNYIQ-XPXUCPKLSA-N	-2	0	589.638	1.323	40	30		KDEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000118919020	571445428	/nfs/dbraw/zinc/44/54/28/571445428.db2.gz	YFNSCKARIFNYIQ-IFXGMEADSA-N	-2	0	589.638	1.323	40	30		KDEBRL
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000118919021	571445433	/nfs/dbraw/zinc/44/54/33/571445433.db2.gz	YFNSCKARIFNYIQ-GAHKXGHPSA-N	-2	0	589.638	1.323	40	30		KDEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000118919022	571445417	/nfs/dbraw/zinc/44/54/17/571445417.db2.gz	YFNSCKARIFNYIQ-VIDQGRKISA-N	-2	0	589.638	1.323	40	30		KDEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000118921724	571446371	/nfs/dbraw/zinc/44/63/71/571446371.db2.gz	UOWIGSMAWPYABZ-CSLMBSBVSA-N	-2	0	577.627	1.157	40	30		KDEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000118921727	571446438	/nfs/dbraw/zinc/44/64/38/571446438.db2.gz	UOWIGSMAWPYABZ-FLYTXQETSA-N	-2	0	577.627	1.157	40	30		KDEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000118921734	571446412	/nfs/dbraw/zinc/44/64/12/571446412.db2.gz	KGNLUKFGQZPFST-IFXGMEADSA-N	-2	0	591.654	1.547	40	30		KDEBRL
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000118921735	571446376	/nfs/dbraw/zinc/44/63/76/571446376.db2.gz	KGNLUKFGQZPFST-VIDQGRKISA-N	-2	0	591.654	1.547	40	30		KDEBRL
CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCCCC	ZINC000150339863	571457659	/nfs/dbraw/zinc/45/76/59/571457659.db2.gz	LKXJHTKDXMQMDM-LNPOGJCGSA-N	-3	0	666.591	1.600	40	30	in-vitro	KDEBRL
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCCCC	ZINC000150339864	571457604	/nfs/dbraw/zinc/45/76/04/571457604.db2.gz	LKXJHTKDXMQMDM-TZPSRTRHSA-N	-3	0	666.591	1.600	40	30	in-vitro	KDEBRL
CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCCCC	ZINC000150339865	571457607	/nfs/dbraw/zinc/45/76/07/571457607.db2.gz	QXHVLVSULWMTCV-CNKNJUASSA-N	-5	0	746.570	1.717	40	30	in-vitro	KDEBRL
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCCCC	ZINC000150339866	571457627	/nfs/dbraw/zinc/45/76/27/571457627.db2.gz	QXHVLVSULWMTCV-CKBZYNTQSA-N	-5	0	746.570	1.717	40	30	in-vitro	KDEBRL
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(=O)CCCCCCC	ZINC000150343815	571459131	/nfs/dbraw/zinc/45/91/31/571459131.db2.gz	XLNCEHRXXWQMPK-PSDMEASCSA-N	-5	0	746.570	1.717	40	30		KDEBRL
Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2\C=C(C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2)cc(N(CC(=O)[O-])CC(=O)[O-])c1O	ZINC000150348197	571461053	/nfs/dbraw/zinc/46/10/53/571461053.db2.gz	PEFVVIBQMVBLKW-VEILYXNESA-N	-5	0	658.638	1.651	40	30		KDEBRL
C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCC#Cc2ccc(O)c(C(=O)[O-])c2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21)C(=O)[O-]	ZINC000245189590	572201623	/nfs/dbraw/zinc/20/16/23/572201623.db2.gz	VLNZNINTOSNCAR-FFHNBTRDSA-N	-2	0	567.547	1.828	40	30		KDEBRL
C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCC#Cc2ccc(O)c(C(=O)[O-])c2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)[O-]	ZINC000245189591	572201633	/nfs/dbraw/zinc/20/16/33/572201633.db2.gz	VLNZNINTOSNCAR-HIIMGIGUSA-N	-2	0	567.547	1.828	40	30		KDEBRL
C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCC#Cc2ccc(O)c(C(=O)[O-])c2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21)C(=O)[O-]	ZINC000245189592	572201609	/nfs/dbraw/zinc/20/16/09/572201609.db2.gz	VLNZNINTOSNCAR-NNNOIJKBSA-N	-2	0	567.547	1.828	40	30		KDEBRL
C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCC#Cc2ccc(O)c(C(=O)[O-])c2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)[O-]	ZINC000245189593	572201625	/nfs/dbraw/zinc/20/16/25/572201625.db2.gz	VLNZNINTOSNCAR-UDGTXWIHSA-N	-2	0	567.547	1.828	40	30		KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000299817138	572138555	/nfs/dbraw/zinc/13/85/55/572138555.db2.gz	FYQXODZRNSCOTR-FIGFQTJPSA-N	-3	0	726.816	1.667	40	30	in-vitro	KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@H](C(=O)[O-])C[C@@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000299817139	572138601	/nfs/dbraw/zinc/13/86/01/572138601.db2.gz	FYQXODZRNSCOTR-GTFQRJIDSA-N	-3	0	726.816	1.667	40	30	in-vitro	KDEBRL
CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000299817163	1066353491	/nfs/dbraw/zinc/35/34/91/1066353491.db2.gz	ISABAHOXJQMRQU-FRDVSSODSA-N	-3	0	907.907	1.422	40	30	in-vitro	KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C(=O)[O-])(C(=O)[O-])C[C@H](O[C@H]5O[C@@H](CO)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@H]3CC2)[C@H]1O	ZINC000299817399	572138807	/nfs/dbraw/zinc/13/88/07/572138807.db2.gz	AQFATIOBERWBDY-GWDNDVLHSA-N	-4	0	770.825	1.122	40	30	biogenic,in-vitro	KDEBRL
Cc1cc2cc(c1O)[C@@]2(N(CC(=O)[O-])CC(=O)[O-])[C@@]1([C@@]2(N(CC(=O)[O-])CC(=O)[O-])C3=CC(C)C(=O)C2=C3)OS(=O)(=O)c2ccccc21	ZINC000334163737	572154906	/nfs/dbraw/zinc/15/49/06/572154906.db2.gz	VJVFIDYSWSIBRG-LOYHVIPDSA-N	-4	0	668.633	1.265	40	30		KDEBRL
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408953092	1066400298	/nfs/dbraw/zinc/40/02/98/1066400298.db2.gz	ONHHJKVOHDGGPO-CFKJCJOZSA-N	-2	0	545.505	1.527	40	30		KDEBRL
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408953096	1066400285	/nfs/dbraw/zinc/40/02/85/1066400285.db2.gz	ONHHJKVOHDGGPO-MFTCQQDRSA-N	-2	0	545.505	1.527	40	30		KDEBRL
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408953102	1066400276	/nfs/dbraw/zinc/40/02/76/1066400276.db2.gz	ONHHJKVOHDGGPO-PMORDNPLSA-N	-2	0	545.505	1.527	40	30		KDEBRL
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000408953106	1066210263	/nfs/dbraw/zinc/21/02/63/1066210263.db2.gz	ONHHJKVOHDGGPO-ZZYIKFAESA-N	-2	0	545.505	1.527	40	30		KDEBRL
CC(=O)N=C1C=CC(=NNc2c(O)c3c(cc(S(=O)(=O)[O-])cc3NC(C)=O)cc2S(=O)(=O)[O-])C=C1	ZINC000409415837	1066405395	/nfs/dbraw/zinc/40/53/95/1066405395.db2.gz	DWWLKNJUVOITOM-UHFFFAOYSA-N	-3	0	522.517	1.879	40	30		KDEBRL
O=S(=O)([O-])c1cc2ccc(O)c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c2c(S(=O)(=O)[O-])c1	ZINC000409415841	1066405264	/nfs/dbraw/zinc/40/52/64/1066405264.db2.gz	KBXPFAMZTAAOQS-UHFFFAOYSA-N	-3	0	538.537	1.992	40	30		KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C(=O)[O-])(C(=O)[O-])C[C@@H](O[C@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]3CC2)[C@H]1O	ZINC000585672770	1066342862	/nfs/dbraw/zinc/34/28/62/1066342862.db2.gz	AQFATIOBERWBDY-LIGJTEMZSA-N	-4	0	770.825	1.122	40	30	in-vitro	KDEBRL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)N=C(C(=O)NC(CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC001560405211	1066430769	/nfs/dbraw/zinc/43/07/69/1066430769.db2.gz	QHHCDWWKDIDNCH-SFHVURJKSA-N	-3	0	726.594	1.658	40	30		KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@H]4C(C(=O)[O-])(C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]3CC2)[C@H]1O	ZINC001565749093	1066431480	/nfs/dbraw/zinc/43/14/80/1066431480.db2.gz	AQFATIOBERWBDY-KUFWOFCUSA-N	-4	0	770.825	1.122	40	30		KDEBRL
C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C(=O)[O-])(C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@]4(C)[C@@H]3CC2)[C@H]1O	ZINC001565749094	1066431551	/nfs/dbraw/zinc/43/15/51/1066431551.db2.gz	AQFATIOBERWBDY-VODSPJBASA-N	-4	0	770.825	1.122	40	30		KDEBRL