smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2Cl)c(C)c1	ZINC000012652291	195076826	/nfs/dbraw/zinc/07/68/26/195076826.db2.gz	CCONMAXCCIJBOY-YDZHTSKRSA-N	-1	0	458.927	5.112	10	30		JKEERM
CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C3=C(CC[C@@]21C)[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C=O)CC3	ZINC000096023597	129953660	/nfs/dbraw/zinc/95/36/60/129953660.db2.gz	WODHWLGTVYKRQF-PWWKQHFHSA-N	-1	0	456.711	7.688	10	30	biogenic	JKEERM
CC(C)Oc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000016575657	519778263	/nfs/dbraw/zinc/77/82/63/519778263.db2.gz	CKNULCHBXHPGAQ-MBCVIIHWSA-N	-1	0	475.364	5.168	10	30		JKEERM
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C3\c4ccccc4C(=O)[C@@H]3c3ccccc3)cc2)s1	ZINC000016667103	522778815	/nfs/dbraw/zinc/77/88/15/522778815.db2.gz	WOMJYJHVPFAEEX-NJGKLKBPSA-N	-1	0	488.594	5.002	10	30		JKEERM
COc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Cl)c3[O-])C(=O)N2C)cc1	ZINC000033294005	523466817	/nfs/dbraw/zinc/46/68/17/523466817.db2.gz	XPUHYKWNQHWVQK-FNGWJHHRSA-N	-1	0	453.745	5.051	10	30		JKEERM
Cc1cccc(C)c1/N=C1\S/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N1c1ccccc1	ZINC000016349940	524245601	/nfs/dbraw/zinc/24/56/01/524245601.db2.gz	MZMSJACPFADLQW-LTHXPUFESA-N	-1	0	494.572	7.070	10	30		JKEERM
Cc1ccc(COc2ccccc2/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000035656266	524632028	/nfs/dbraw/zinc/63/20/28/524632028.db2.gz	MNZQYIOFRAJDPK-LXIZZWGISA-N	-1	0	458.539	5.506	10	30		JKEERM
O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c([O-])c(Br)c2)c(C(F)(F)F)c1	ZINC000020436436	527358443	/nfs/dbraw/zinc/35/84/43/527358443.db2.gz	HRGILQFLKOBCHV-CGOBSMCZSA-N	-1	0	483.038	5.290	10	30		JKEERM
O=C([O-])COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1	ZINC000035201162	527617396	/nfs/dbraw/zinc/61/73/96/527617396.db2.gz	MYCAIOVIVGTXJP-ZNFUCCHLSA-N	-1	0	497.576	5.478	10	30		JKEERM
CCCCCCCCCCCCCCc1ccc(/N=N/c2ccc(N(C)CCCC(=O)[O-])cc2)cc1	ZINC000008383647	554566912	/nfs/dbraw/zinc/56/69/12/554566912.db2.gz	DUKDXNUWPVKWID-ULIFNZDWSA-N	-1	0	493.736	9.647	10	30		JKEERM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c1	ZINC000020074961	555628174	/nfs/dbraw/zinc/62/81/74/555628174.db2.gz	AVSIAISBSGWCAZ-YVNNLAQVSA-N	-1	0	470.304	5.796	10	30		JKEERM
O=C([O-])CCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1	ZINC000020315074	555770127	/nfs/dbraw/zinc/77/01/27/555770127.db2.gz	GRFYIVSRPRVUMQ-VWLOTQADSA-N	-1	0	463.574	5.860	10	30		JKEERM
CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(=O)[O-]	ZINC000257564116	560041667	/nfs/dbraw/zinc/04/16/67/560041667.db2.gz	VHBAGJSLBGJYBT-MJCAENAVSA-N	-1	0	468.678	6.787	10	30		JKEERM
C/C(=N\O[C@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1)C(=O)[O-]	ZINC000013557847	562974066	/nfs/dbraw/zinc/97/40/66/562974066.db2.gz	ZVUPSLXHYQIUND-RYIRVSIUSA-N	-1	0	490.984	6.766	10	30		JKEERM
C/C(=N\O[C@H](c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1)C(=O)[O-]	ZINC000013557839	562974099	/nfs/dbraw/zinc/97/40/99/562974099.db2.gz	GBIRMADMPAIDCQ-HGQHNSGJSA-N	-1	0	472.994	6.627	10	30		JKEERM
O=C([O-])/C=N/O[C@@H](c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1	ZINC000013557838	562974123	/nfs/dbraw/zinc/97/41/23/562974123.db2.gz	CUIZIHXURJBOFC-ABBHQSEISA-N	-1	0	458.967	6.237	10	30		JKEERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000013558234	562974211	/nfs/dbraw/zinc/97/42/11/562974211.db2.gz	XUFKJBCNDZKPJY-FUAOEXFOSA-N	-1	0	452.679	7.218	10	30		JKEERM
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000039205941	563136403	/nfs/dbraw/zinc/13/64/03/563136403.db2.gz	ZKBGKWZSOPPDSD-ZFQFSHTNSA-N	-1	0	474.726	7.001	10	30	biogenic	JKEERM
Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C	ZINC000034209382	569639854	/nfs/dbraw/zinc/63/98/54/569639854.db2.gz	MIQDJLKXHZPMHH-CPISFEQASA-N	-1	0	466.618	6.284	10	30	biogenic,in-vitro	JKEERM
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000034754473	569655728	/nfs/dbraw/zinc/65/57/28/569655728.db2.gz	UTPZDJKEZVYWGA-VAVIOKGCSA-N	-1	0	490.725	6.321	10	30	biogenic	JKEERM
CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[PH](C)(C)C	ZINC000071788546	569698397	/nfs/dbraw/zinc/69/83/97/569698397.db2.gz	HFJUFGWPIWPQOJ-UHFFFAOYSA-N	-1	0	454.613	8.021	10	30		JKEERM
C=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O	ZINC000098214456	569750943	/nfs/dbraw/zinc/75/09/43/569750943.db2.gz	XELFFJRYLFQFHL-MUJRNOLZSA-N	-1	0	454.607	6.357	10	30		JKEERM
CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/[O-]	ZINC000100167517	569754684	/nfs/dbraw/zinc/75/46/84/569754684.db2.gz	KNFINYGTLWGAMD-BZZOAKBMSA-N	-1	0	469.494	6.008	10	30		JKEERM
C=C1CC[C@H](OS(=O)(=O)[O-])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C	ZINC000036412734	569775589	/nfs/dbraw/zinc/77/55/89/569775589.db2.gz	CAVKNZYPPDUUIT-YRZJJWOYSA-N	-1	0	464.712	7.446	10	30	in-vitro	JKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000248221295	570076268	/nfs/dbraw/zinc/07/62/68/570076268.db2.gz	HXWLKAXCQLXHML-LQNVXUALSA-N	-1	0	472.710	6.062	10	30		JKEERM
O=C([O-])c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000003218433	194241450	/nfs/dbraw/zinc/24/14/50/194241450.db2.gz	XRRDMTGWQVYJFZ-LQKURTRISA-N	-1	0	478.464	6.156	10	30		JKEERM
C=C(C)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)[O-])O1	ZINC000096023673	129953593	/nfs/dbraw/zinc/95/35/93/129953593.db2.gz	ROONGBAFVTVDKQ-RQKFYXNXSA-N	-1	0	456.711	7.806	10	30	biogenic	JKEERM
C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)[C@H]3CC=C(C)C(=O)O3)CC[C@@]21C	ZINC000087493236	518645064	/nfs/dbraw/zinc/64/50/64/518645064.db2.gz	RRSQKAFYPICCAZ-PTWMZBRVSA-N	-1	0	468.678	6.944	10	30	biogenic	JKEERM
CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1	ZINC000033349477	523674584	/nfs/dbraw/zinc/67/45/84/523674584.db2.gz	XREIJXNQCQDBBZ-WWWHKXPLSA-N	-1	0	473.337	6.185	10	30		JKEERM
O=C([O-])c1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCC4)C3=O)o2)ccc1Cl	ZINC000020508852	526341592	/nfs/dbraw/zinc/34/15/92/526341592.db2.gz	BZISJJIDGCNQBP-YPRVEJFFSA-N	-1	0	492.984	6.845	10	30		JKEERM
O=C([O-])c1ccccc1N=NC(C(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1	ZINC000033347707	526396945	/nfs/dbraw/zinc/39/69/45/526396945.db2.gz	APUIWSSQICBQCY-ZXVVBBHZSA-N	-1	0	456.285	5.631	10	30		JKEERM
CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C3\c4ccccc4C(=O)[C@H]3c3ccccc3)cc2)s1	ZINC000001196148	553931057	/nfs/dbraw/zinc/93/10/57/553931057.db2.gz	WOMJYJHVPFAEEX-WWCBRRATSA-N	-1	0	488.594	5.002	10	30		JKEERM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020248047	555742471	/nfs/dbraw/zinc/74/24/71/555742471.db2.gz	KDADDZQSBITSGX-NRFANRHFSA-N	-1	0	498.413	5.405	10	30		JKEERM
O=C([O-])CCCCCCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1	ZINC000020315078	555770212	/nfs/dbraw/zinc/77/02/12/555770212.db2.gz	GRFYIVSRPRVUMQ-RUZDIDTESA-N	-1	0	463.574	5.860	10	30		JKEERM
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O)C2(C)C	ZINC000031998249	556412560	/nfs/dbraw/zinc/41/25/60/556412560.db2.gz	IEWHEHWXBLPFER-HUCVFKCKSA-N	-1	0	454.607	6.213	10	30	biogenic	JKEERM
CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)[O-]	ZINC000257564115	560041672	/nfs/dbraw/zinc/04/16/72/560041672.db2.gz	VHBAGJSLBGJYBT-DXIVOZHPSA-N	-1	0	468.678	6.787	10	30		JKEERM
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000039205940	563136426	/nfs/dbraw/zinc/13/64/26/563136426.db2.gz	ZKBGKWZSOPPDSD-INPVNEGFSA-N	-1	0	474.726	7.001	10	30	biogenic	JKEERM
C=C1CC[C@H](OS(=O)(=O)[O-])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)(C)O	ZINC000077301105	569705776	/nfs/dbraw/zinc/70/57/76/569705776.db2.gz	ABCWYYHMKLOVPI-DTOXIADCSA-N	-1	0	480.711	6.561	10	30	in-vitro	JKEERM
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)OC	ZINC000238744124	291552403	/nfs/dbraw/zinc/55/24/03/291552403.db2.gz	NLLYXLDQSXMKSE-ABXAZKELSA-N	-1	0	484.721	7.748	10	30	biogenic	JKEERM
CCOC(=O)c1c(/N=C/c2cn(C(=O)CCCC(=O)[O-])c3ccccc23)sc2c1CCCC2	ZINC000003087985	194224485	/nfs/dbraw/zinc/22/44/85/194224485.db2.gz	JGELHOBUMMLFKG-VULFUBBASA-N	-1	0	466.559	5.404	10	30		JKEERM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1	ZINC000003113129	194227045	/nfs/dbraw/zinc/22/70/45/194227045.db2.gz	MQWGPDNZZMWWHK-YCPBAFNGSA-N	-1	0	496.575	7.674	10	30		JKEERM
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1c(C#N)sc2c1CCCC2	ZINC000059396330	195398470	/nfs/dbraw/zinc/39/84/70/195398470.db2.gz	ZUWNMHCFJSNHIQ-BKUYFWCQSA-N	-1	0	498.608	5.189	10	30		JKEERM
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000034754474	518644965	/nfs/dbraw/zinc/64/49/65/518644965.db2.gz	UTPZDJKEZVYWGA-BUFWPIMQSA-N	-1	0	490.725	6.321	10	30	biogenic	JKEERM
CCOC(=O)/C(=N/[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1	ZINC000016682077	520395744	/nfs/dbraw/zinc/39/57/44/520395744.db2.gz	KKFBLNMRJSAFAA-BYNJWEBRSA-N	-1	0	457.555	5.289	10	30		JKEERM
CCOc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000034857437	520862565	/nfs/dbraw/zinc/86/25/65/520862565.db2.gz	DADSOXXRPXMJLH-UAZBVMIMSA-N	-1	0	495.782	5.433	10	30		JKEERM
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)[C@@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O)C2(C)C	ZINC000230093998	574420350	/nfs/dbraw/zinc/42/03/50/574420350.db2.gz	IEWHEHWXBLPFER-ZOTLIJQESA-N	-1	0	454.607	6.213	10	30	endogenous,in-man	JKEERM
CCCCCCCCC/C=C\C=C\[C@@H](SCCC(=O)[O-])[C@@H](O)c1cccc(-c2nn[nH]n2)c1	ZINC000008214682	562938950	/nfs/dbraw/zinc/93/89/50/562938950.db2.gz	YPHOSUPSOWQQCB-AFOLHBCXSA-N	-1	0	472.655	5.730	10	30	investigational	JKEERM
Nc1c2ccccc2c(C(O)(C(F)(F)F)C(F)(F)F)cc1C([O-])(C(F)(F)F)C(F)(F)F	ZINC000008685735	562952601	/nfs/dbraw/zinc/95/26/01/562952601.db2.gz	IFGCOSAMEBUJDO-UHFFFAOYSA-N	-1	0	475.229	5.046	10	30		JKEERM
O=C([O-])CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)n1	ZINC000008690354	562953795	/nfs/dbraw/zinc/95/37/95/562953795.db2.gz	SVGHCJFDNKNRFW-BJMVGYQFSA-N	-1	0	459.727	5.337	10	30		JKEERM
O=C([O-])/C=N/O[C@H](c1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1)C1CCCCC1	ZINC000013557823	562974015	/nfs/dbraw/zinc/97/40/15/562974015.db2.gz	JKMUDUIJMZQRDW-NRDUTDNZSA-N	-1	0	485.005	6.751	10	30		JKEERM
O=C([O-])/C=N/O[C@@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1	ZINC000013557846	562974072	/nfs/dbraw/zinc/97/40/72/562974072.db2.gz	XOKJFANORKEQFM-JXHYGPBUSA-N	-1	0	476.957	6.376	10	30		JKEERM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000100439669	569761271	/nfs/dbraw/zinc/76/12/71/569761271.db2.gz	QDOLEKHYRPPHEC-LCPUNJGISA-N	-1	0	468.387	5.240	10	30		JKEERM
Cc1nc(-c2cccnc2)sc1C(=O)C/C(=N/[O-])C(=O)Nc1ccc(Cl)cc1C(F)(F)F	ZINC000048552291	569846535	/nfs/dbraw/zinc/84/65/35/569846535.db2.gz	SFIHBQFVELWXJV-MBTHVWNTSA-N	-1	0	482.871	5.227	10	30		JKEERM
CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl	ZINC000198697108	569873843	/nfs/dbraw/zinc/87/38/43/569873843.db2.gz	CNZMEKOHQBEDDS-GOSISDBHSA-N	-1	0	496.888	5.624	10	30		JKEERM
C=C1C[C@]23C[C@H]1CC[C@@]2(O)[C@]1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000261492339	570169932	/nfs/dbraw/zinc/16/99/32/570169932.db2.gz	JZOCBKSMVFBSKG-PEEMGITPSA-N	-1	0	464.602	5.390	10	30		JKEERM
COc1ccc(/N=c2\scc(-c3ccc(C)cc3)n2/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1	ZINC000012603853	195048829	/nfs/dbraw/zinc/04/88/29/195048829.db2.gz	PIBYJJHOXBOARI-MUSIHDLKSA-N	-1	0	494.960	5.915	10	30		JKEERM
COc1cc(/C=C2/S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccccc1F	ZINC000102630633	130227823	/nfs/dbraw/zinc/22/78/23/130227823.db2.gz	CCPLKDYCDWFIPE-AGMGEZRGSA-N	-1	0	492.528	5.345	10	30		JKEERM
CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)cc1	ZINC000033343262	519033349	/nfs/dbraw/zinc/03/33/49/519033349.db2.gz	BLGBHHBSHMIPLN-XYGWBWBKSA-N	-1	0	479.536	5.941	10	30		JKEERM
CCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)[O-])OCc1ccccc1	ZINC000082017765	520018350	/nfs/dbraw/zinc/01/83/50/520018350.db2.gz	NYMBAVXCWMVOCP-PKTNWEFCSA-N	-1	0	462.715	7.915	10	30		JKEERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000040565482	520414300	/nfs/dbraw/zinc/41/43/00/520414300.db2.gz	YBQNDQPJEDCKNJ-WYHZHJHGSA-N	-1	0	483.693	6.882	10	30		JKEERM
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)cc1	ZINC000033708891	520859493	/nfs/dbraw/zinc/85/94/93/520859493.db2.gz	NBAHIDZWUYIKIR-NDENLUEZSA-N	-1	0	468.918	5.589	10	30		JKEERM
COc1c(Cl)cc(Cl)cc1/C=C1/S/C(=N/c2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000033349491	521836270	/nfs/dbraw/zinc/83/62/70/521836270.db2.gz	RAORWUUGLRJOBT-UENJYTEOSA-N	-1	0	471.749	5.587	10	30		JKEERM
CN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000035262835	523674060	/nfs/dbraw/zinc/67/40/60/523674060.db2.gz	OMZNUJWXDYCJKU-UREOFHMISA-N	-1	0	462.502	5.337	10	30		JKEERM
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCCc3ccccc32)c(C)c1	ZINC000033042785	525299640	/nfs/dbraw/zinc/29/96/40/525299640.db2.gz	WOWRUVBKJRCORP-LVWGJNHUSA-N	-1	0	464.547	5.165	10	30		JKEERM
O=C([O-])c1cccc(Cn2cc(/C=C3\S/C(=N/c4ccc(F)cc4)NC3=O)c3ccccc32)c1	ZINC000033480020	526389494	/nfs/dbraw/zinc/38/94/94/526389494.db2.gz	DDTIQZSCFRQGDN-QRVIBDJDSA-N	-1	0	471.513	5.419	10	30		JKEERM
O=C([O-])c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1	ZINC000015953270	526392221	/nfs/dbraw/zinc/39/22/21/526392221.db2.gz	UIBGAZZSQZORDP-ZMOGYAJESA-N	-1	0	484.375	5.047	10	30		JKEERM
O=C([O-])COc1c(Br)cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1Br	ZINC000033376726	527614725	/nfs/dbraw/zinc/61/47/25/527614725.db2.gz	MBAPQUAKCNYSCD-VMPITWQZSA-N	-1	0	490.147	5.724	10	30		JKEERM
C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	ZINC000031597140	556400104	/nfs/dbraw/zinc/40/01/04/556400104.db2.gz	LADJWZMBZBVBSB-LRNUYZPVSA-N	-1	0	484.721	6.537	10	30		JKEERM
CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)[O-]	ZINC000257564117	560041670	/nfs/dbraw/zinc/04/16/70/560041670.db2.gz	VHBAGJSLBGJYBT-RKFNNFAHSA-N	-1	0	468.678	6.787	10	30		JKEERM
CC(=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]	ZINC000257564118	560041680	/nfs/dbraw/zinc/04/16/80/560041680.db2.gz	VHBAGJSLBGJYBT-WALHBSBNSA-N	-1	0	468.678	6.787	10	30		JKEERM
C=C1CC[C@H]2[C@H](c3ccccc3)c3c([O-])c(C=O)c(O)c(C=O)c3O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000096023724	569731906	/nfs/dbraw/zinc/73/19/06/569731906.db2.gz	NSFVENNIBGTQJE-XRXODSDBSA-N	-1	0	474.597	6.415	10	30	biogenic	JKEERM
CC1C(=O)C(=O)C=C2C1=CC=C1[C@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)[O-])C[C@H]4[C@]3(C)CC[C@@]21C	ZINC000098052537	569750036	/nfs/dbraw/zinc/75/00/36/569750036.db2.gz	KQJSQWZMSAGSHN-MRHUJCAJSA-N	-1	0	450.619	6.698	10	30	in-vitro	JKEERM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccccc1	ZINC000100439673	569761237	/nfs/dbraw/zinc/76/12/37/569761237.db2.gz	QDOLEKHYRPPHEC-GOBJLOIFSA-N	-1	0	468.387	5.240	10	30		JKEERM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000100439682	569761262	/nfs/dbraw/zinc/76/12/62/569761262.db2.gz	QPLTVTJDBPWAJS-NHFXJNLRSA-N	-1	0	492.280	6.639	10	30		JKEERM
CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)[O-])C(=O)Nc1cccc2ccncc21	ZINC000105712879	569853393	/nfs/dbraw/zinc/85/33/93/569853393.db2.gz	LZLVSPQVVVRZIJ-MIFWMJNYSA-N	-1	0	466.666	7.912	10	30		JKEERM
CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C(=O)[O-])cc1)C(Cl)(Cl)Cl	ZINC000198697126	569873881	/nfs/dbraw/zinc/87/38/81/569873881.db2.gz	CNZMEKOHQBEDDS-SFHVURJKSA-N	-1	0	496.888	5.624	10	30		JKEERM
O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1	ZINC000254489768	570105870	/nfs/dbraw/zinc/10/58/70/570105870.db2.gz	KFRKRECSIYXARE-UHFFFAOYSA-N	-1	0	451.291	5.120	10	30		JKEERM
Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4cccc(C(=O)[O-])c4)N(C)C3=O)cc2)cc1	ZINC000035656260	524628528	/nfs/dbraw/zinc/62/85/28/524628528.db2.gz	VZWQZJWEXNTDHT-AORAWDAISA-N	-1	0	458.539	5.506	10	30		JKEERM
Cc1cc([O-])c(CN2CCN(c3cccc(Cl)c3)CC2)c2c1C(=O)/C(=C/c1cccs1)O2	ZINC000041585246	525315875	/nfs/dbraw/zinc/31/58/75/525315875.db2.gz	CUGANIPEOJMCCG-HMAPJEAMSA-N	-1	0	466.990	5.354	10	30		JKEERM
CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000102630536	536305499	/nfs/dbraw/zinc/30/54/99/536305499.db2.gz	ATGKKGTVQKQIER-IWRLNQDCSA-N	-1	0	469.522	5.069	10	30		JKEERM
CN1C(=O)/C(=C\c2ccccc2OCc2cccc(F)c2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000102630522	536305817	/nfs/dbraw/zinc/30/58/17/536305817.db2.gz	JDOFGFKKUPOPMS-YWIDBZNQSA-N	-1	0	462.502	5.337	10	30		JKEERM
CN1C(=O)/C(=C\c2ccc(OCc3cccc(F)c3)cc2)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000102644497	536305883	/nfs/dbraw/zinc/30/58/83/536305883.db2.gz	RAIZYXKXJHLQPE-UREOFHMISA-N	-1	0	462.502	5.337	10	30		JKEERM
CN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000102630670	536305900	/nfs/dbraw/zinc/30/59/00/536305900.db2.gz	HBBICTPMOQKAHQ-YWIDBZNQSA-N	-1	0	462.502	5.337	10	30		JKEERM
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@@]4(C)C(=O)[O-])C(C)C	ZINC000043356690	563169564	/nfs/dbraw/zinc/16/95/64/563169564.db2.gz	JAIDDVHUAQNJDH-AWYYEBERSA-N	-1	0	486.737	6.450	10	30	biogenic	JKEERM
COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000096203404	569737457	/nfs/dbraw/zinc/73/74/57/569737457.db2.gz	GQKQUZSFRXMSIC-OYKKKHCWSA-N	-1	0	488.565	5.481	10	30		JKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000248221298	570076341	/nfs/dbraw/zinc/07/63/41/570076341.db2.gz	HXWLKAXCQLXHML-OYWAOYQPSA-N	-1	0	472.710	6.062	10	30		JKEERM
C=C1CC[C@@H]([C@@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	ZINC000031494942	574414017	/nfs/dbraw/zinc/41/40/17/574414017.db2.gz	OOAOETHJYYAVCC-SMYUTWQPSA-N	-1	0	472.622	5.718	10	30	endogenous,in-man	JKEERM
C=C1CC[C@@H]2[C@@H](c3ccccc3)c3c([O-])c(C=O)c(O)c(C=O)c3O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000169423391	290675919	/nfs/dbraw/zinc/67/59/19/290675919.db2.gz	NSFVENNIBGTQJE-RVUBIHFESA-N	-1	0	474.597	6.415	10	30	biogenic	JKEERM
Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3ccc(F)cc3Cl)nc2c1	ZINC000003114227	194227600	/nfs/dbraw/zinc/22/76/00/194227600.db2.gz	FQTAAXJRBCXMCC-JQAMDZJQSA-N	-1	0	474.275	6.922	10	30		JKEERM
Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2C(F)(F)F)c(C)c1	ZINC000012653780	195077412	/nfs/dbraw/zinc/07/74/12/195077412.db2.gz	MIOSMPUVFGLKQM-LGJNPRDNSA-N	-1	0	492.479	5.477	10	30		JKEERM
CCOc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Cl	ZINC000103700931	130654382	/nfs/dbraw/zinc/65/43/82/130654382.db2.gz	OUBKGSTWAKOZHX-STBDOADZSA-N	-1	0	451.331	5.324	10	30		JKEERM
CCCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(Cl)c2)S/C1=N/c1ccc(OCC)cc1	ZINC000033349377	521698338	/nfs/dbraw/zinc/69/83/38/521698338.db2.gz	FSXYPVNUOJXXSE-UQACLUTFSA-N	-1	0	451.375	6.112	10	30		JKEERM
COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(Cl)c(Cl)c4)c3=O)n2)cc1	ZINC000027499203	523164720	/nfs/dbraw/zinc/16/47/20/523164720.db2.gz	XHXYSLXCEYAASS-BWAHOGKJSA-N	-1	0	460.346	5.316	10	30		JKEERM
COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccc(Cl)c(C(=O)[O-])c2)N(C)C1=O	ZINC000033293859	523490307	/nfs/dbraw/zinc/49/03/07/523490307.db2.gz	IIMOATJKUQYTQH-MJJGTHIDSA-N	-1	0	481.755	5.043	10	30		JKEERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000038841357	524715953	/nfs/dbraw/zinc/71/59/53/524715953.db2.gz	FMTPULGTIHBJRT-BBRBLNSOSA-N	-1	0	484.677	6.074	10	30	biogenic	JKEERM
Cc1ccc(S(=O)([O-])=NC(=O)N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)cc1	ZINC000020368264	525484196	/nfs/dbraw/zinc/48/41/96/525484196.db2.gz	NVYAJANXZNLIFJ-UHFFFAOYSA-N	-1	0	450.604	5.598	10	30		JKEERM
O=C([O-])c1ccc(-n2cccc2/C=C2\S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1	ZINC000033934673	526359124	/nfs/dbraw/zinc/35/91/24/526359124.db2.gz	AYZGCQMAFBPRIT-NPFKVGAGSA-N	-1	0	477.630	6.113	10	30		JKEERM
C/C(=N\O[C@@H](c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1)C(=O)[O-]	ZINC000013557840	562974086	/nfs/dbraw/zinc/97/40/86/562974086.db2.gz	GBIRMADMPAIDCQ-QNBNLKTOSA-N	-1	0	472.994	6.627	10	30		JKEERM
C=C(CO)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]21C	ZINC000035086286	563119017	/nfs/dbraw/zinc/11/90/17/563119017.db2.gz	JFCYFLMAPFEZKC-RISGNIHZSA-N	-1	0	456.711	7.401	10	30	biogenic	JKEERM
C=C1CC[C@@]2(C)C[C@@]2(C)[C@H]2[C@H]1CC[C@]2(C)[C@@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O	ZINC000098214455	569750976	/nfs/dbraw/zinc/75/09/76/569750976.db2.gz	XELFFJRYLFQFHL-KPIUDDHLSA-N	-1	0	454.607	6.357	10	30		JKEERM
CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)[O-])C(=O)Nc1cccc2ccncc21	ZINC000105712886	569853389	/nfs/dbraw/zinc/85/33/89/569853389.db2.gz	LZLVSPQVVVRZIJ-LECGRMGRSA-N	-1	0	466.666	7.912	10	30		JKEERM
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]12	ZINC000261492921	570170217	/nfs/dbraw/zinc/17/02/17/570170217.db2.gz	NYJYXELDYSTZFI-XSDHLHMPSA-N	-1	0	456.711	7.090	10	30		JKEERM
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(=O)[O-])C(C)C	ZINC000027103414	290672394	/nfs/dbraw/zinc/67/23/94/290672394.db2.gz	RLRGKMMFFVWPHT-NUYPAGBLSA-N	-1	0	470.738	7.480	10	30	biogenic	JKEERM
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-]	ZINC000072399426	519992094	/nfs/dbraw/zinc/99/20/94/519992094.db2.gz	MRZZMDOGBAFZTE-SANMLTNESA-N	-1	0	477.755	7.751	10	30	in-vitro	JKEERM
CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N/c1ccc(OC)cc1	ZINC000033294017	521515496	/nfs/dbraw/zinc/51/54/96/521515496.db2.gz	ZIWUOGHVHTZSPB-GAGNVJRZSA-N	-1	0	482.945	5.931	10	30		JKEERM
CCCN1C(=O)/C(=C\c2cc(Br)cc(Cl)c2[O-])S/C1=N/c1ccc(OC)cc1	ZINC000033349602	521698530	/nfs/dbraw/zinc/69/85/30/521698530.db2.gz	RBCDLZMVOOCHAV-MDRWVBAWSA-N	-1	0	481.799	5.831	10	30		JKEERM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1sc(C)c(C)c1C#N	ZINC000033304958	526092139	/nfs/dbraw/zinc/09/21/39/526092139.db2.gz	OTUZRRJNURBEFR-YVLHZVERSA-N	-1	0	478.574	5.455	10	30		JKEERM
O=C([O-])c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1	ZINC000015953278	526392099	/nfs/dbraw/zinc/39/20/99/526392099.db2.gz	FKZZCKMJBLONSL-ZMOGYAJESA-N	-1	0	484.375	5.047	10	30		JKEERM
C=C1CC[C@@H]([C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	ZINC000031494940	556397837	/nfs/dbraw/zinc/39/78/37/556397837.db2.gz	OOAOETHJYYAVCC-GNLPDQNGSA-N	-1	0	472.622	5.718	10	30	endogenous,in-man	JKEERM
CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	ZINC000013547338	562973146	/nfs/dbraw/zinc/97/31/46/562973146.db2.gz	MPDGHEJMBKOTSU-IDZWEYSVSA-N	-1	0	470.694	6.413	10	30	endogenous,in-man	JKEERM
O=C([O-])/C=N/O[C@H](c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1	ZINC000013557837	562974108	/nfs/dbraw/zinc/97/41/08/562974108.db2.gz	CUIZIHXURJBOFC-SKZKPWFZSA-N	-1	0	458.967	6.237	10	30		JKEERM
O=C([O-])/C=N/O[C@@H](c1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1)C1CCCCC1	ZINC000013557824	562974114	/nfs/dbraw/zinc/97/41/14/562974114.db2.gz	JKMUDUIJMZQRDW-OGCGYOKDSA-N	-1	0	485.005	6.751	10	30		JKEERM
CCN1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000033772598	569634185	/nfs/dbraw/zinc/63/41/85/569634185.db2.gz	VAPKXEONKHIFPA-KPWFMKORSA-N	-1	0	493.497	5.186	10	30		JKEERM
C=C(CO)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]21C	ZINC000035086284	569674624	/nfs/dbraw/zinc/67/46/24/569674624.db2.gz	NFSDEMPRAKPPFK-HIGWZERASA-N	-1	0	490.725	5.567	10	30		JKEERM
C=C1CC[C@H](OS(=O)(=O)[O-])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	ZINC000077320055	569706158	/nfs/dbraw/zinc/70/61/58/569706158.db2.gz	JCNSXPADDANKHU-RKHKHRCZSA-N	-1	0	476.723	7.468	10	30	in-vitro	JKEERM
O=C1/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])S/C(=N/c2ccccc2)N1c1ccccc1	ZINC000102661677	130234753	/nfs/dbraw/zinc/23/47/53/130234753.db2.gz	KVMFLRITPRBMQY-DBPHPPTCSA-N	-1	0	496.342	5.872	10	30		JKEERM
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)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000004097830	520414017	/nfs/dbraw/zinc/41/40/17/520414017.db2.gz	QMHCWDVPABYZMC-MYPRUECHSA-N	-1	0	470.694	6.413	10	30	biogenic,in-vitro	JKEERM
COc1ccc(/C=C2/S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)cc1Br	ZINC000033293886	523410565	/nfs/dbraw/zinc/41/05/65/523410565.db2.gz	SZBJTKTYGNOXIC-MJJGTHIDSA-N	-1	0	481.755	5.043	10	30		JKEERM
COc1ccc(/N=C2/S/C(=C/c3cc(Br)cc(Br)c3[O-])C(=O)N2C)cc1	ZINC000033294004	523466467	/nfs/dbraw/zinc/46/64/67/523466467.db2.gz	FDXUVBLSSUBRMM-FNGWJHHRSA-N	-1	0	498.196	5.160	10	30		JKEERM
CN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(Cl)c(C(=O)[O-])c1	ZINC000033349478	523674372	/nfs/dbraw/zinc/67/43/72/523674372.db2.gz	FJJBXYXORIQWLQ-OKJGYWFCSA-N	-1	0	483.889	5.440	10	30		JKEERM
CN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000033642264	523676418	/nfs/dbraw/zinc/67/64/18/523676418.db2.gz	SZIUGHDWLHMQIL-BAAMVSHZSA-N	-1	0	467.550	5.622	10	30		JKEERM
O=C([O-])c1cccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c1	ZINC000033457981	526386800	/nfs/dbraw/zinc/38/68/00/526386800.db2.gz	BAXSNAPIZOKIQY-WOJGMQOQSA-N	-1	0	469.316	5.299	10	30		JKEERM
O=C([O-])c1cccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)c1	ZINC000033311489	526386821	/nfs/dbraw/zinc/38/68/21/526386821.db2.gz	OZGRXMGPGLRMBI-VCHYOVAHSA-N	-1	0	459.310	5.843	10	30		JKEERM
O=C([O-])c1cccc(-c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c1	ZINC000003889534	526386844	/nfs/dbraw/zinc/38/68/44/526386844.db2.gz	NCTBIGCVQRREER-LQKURTRISA-N	-1	0	470.550	6.588	10	30		JKEERM
O=C([O-])COc1c(Br)cc(/C=C\C(=O)c2ccc3ccccc3c2)cc1Br	ZINC000033376725	527614798	/nfs/dbraw/zinc/61/47/98/527614798.db2.gz	MBAPQUAKCNYSCD-YVMONPNESA-N	-1	0	490.147	5.724	10	30		JKEERM
COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020248044	555742458	/nfs/dbraw/zinc/74/24/58/555742458.db2.gz	KDADDZQSBITSGX-OAQYLSRUSA-N	-1	0	498.413	5.405	10	30		JKEERM
C=C(C)[C@@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12	ZINC000033832707	560088237	/nfs/dbraw/zinc/08/82/37/560088237.db2.gz	KNDDWJXDRIODRW-HNNXBMFYSA-N	-1	0	452.503	5.382	10	30	biogenic,in-vitro	JKEERM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(OC)c2c(=O)c(O)c(-c3ccc(O)cc3O)oc12	ZINC000033832708	560088270	/nfs/dbraw/zinc/08/82/70/560088270.db2.gz	KNDDWJXDRIODRW-OAHLLOKOSA-N	-1	0	452.503	5.382	10	30	biogenic,in-vitro	JKEERM
CCCCCCCOc1cc2c(cc1/C(C)=C/c1ccc(C(=O)[O-])cc1)C(C)(C)CCS2(=O)=O	ZINC000001538323	560182006	/nfs/dbraw/zinc/18/20/06/560182006.db2.gz	JEIWQRITHXYGIF-LVZFUZTISA-N	-1	0	484.658	6.750	10	30	in-vitro	JKEERM
Cc1cc(OCC(=O)[O-])cc(C)c1Cc1cc(C#Cc2ccc([N+](=O)[O-])cc2)c(O)c(C(C)C)c1	ZINC000001553114	562921294	/nfs/dbraw/zinc/92/12/94/562921294.db2.gz	IXMROOKFPWGDGF-UHFFFAOYSA-N	-1	0	473.525	5.495	10	30	in-vitro	JKEERM
C/C(=N\O[C@@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1)C(=O)[O-]	ZINC000013557848	562974093	/nfs/dbraw/zinc/97/40/93/562974093.db2.gz	ZVUPSLXHYQIUND-SGYITJBJSA-N	-1	0	490.984	6.766	10	30		JKEERM
O=C([O-])/C=N/O[C@H](c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1	ZINC000013557845	562974119	/nfs/dbraw/zinc/97/41/19/562974119.db2.gz	XOKJFANORKEQFM-ZGCZVDSBSA-N	-1	0	476.957	6.376	10	30		JKEERM
C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C	ZINC000040880639	563152919	/nfs/dbraw/zinc/15/29/19/563152919.db2.gz	LADJWZMBZBVBSB-HSGZZQKSSA-N	-1	0	484.721	6.537	10	30	biogenic	JKEERM
C=C1CC[C@H]2[C@@H](c3ccccc3)c3c([O-])c(C=O)c(O)c(C=O)c3O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	ZINC000096023721	569731869	/nfs/dbraw/zinc/73/18/69/569731869.db2.gz	NSFVENNIBGTQJE-LSRGYDJBSA-N	-1	0	474.597	6.415	10	30	biogenic	JKEERM
O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1	ZINC000100439689	569761172	/nfs/dbraw/zinc/76/11/72/569761172.db2.gz	QPLTVTJDBPWAJS-YDJIHCHBSA-N	-1	0	492.280	6.639	10	30		JKEERM
O=C([O-])/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000137075427	569864885	/nfs/dbraw/zinc/86/48/85/569864885.db2.gz	WHZXTVOEGZRRJM-UPHRSURJSA-N	-1	0	458.092	5.299	10	30	in-vitro	JKEERM
CC1C(=O)C(=O)C=C2C1=CC=C1[C@]3(C)CC[C@@]4(C)CC[C@](C)(C(=O)[O-])C[C@H]4[C@]3(C)CC[C@@]21C	ZINC000253496145	570100204	/nfs/dbraw/zinc/10/02/04/570100204.db2.gz	KQJSQWZMSAGSHN-SXGTYXBCSA-N	-1	0	450.619	6.698	10	30		JKEERM