smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3c(F)cccc3Cl)cc2)nc(C)n1	ZINC000033306913	525288446	/nfs/dbraw/zinc/28/84/46/525288446.db2.gz	HSVSROQDWSFDCX-KHPPLWFESA-N	-1	0	460.918	4.339	10	0		JIAERM
COc1ccc(Cl)cc1NC(=O)Cc1ccc(S(=O)(=O)[N-]c2ncc(CC(C)C)cn2)cc1	ZINC000000607915	562918686	/nfs/dbraw/zinc/91/86/86/562918686.db2.gz	LXOXCADHKCVBOZ-UHFFFAOYSA-N	-1	0	488.997	4.319	10	0	in-man	JIAERM
O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1CO2	ZINC000002022165	562924545	/nfs/dbraw/zinc/92/45/45/562924545.db2.gz	JIHVLTONAKYFRY-QFIPXVFZSA-N	-1	0	473.547	4.217	10	0		JIAERM
CCCc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(=O)OC)c2)C1=O	ZINC000035829528	569713084	/nfs/dbraw/zinc/71/30/84/569713084.db2.gz	UYSFHWOCDHDNMW-BKUYFWCQSA-N	-1	0	494.935	4.063	10	0		JIAERM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](CC[C@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O	ZINC000043772393	527572510	/nfs/dbraw/zinc/57/25/10/527572510.db2.gz	GGAGMUSEFHEEBF-JRCKQMQHSA-N	-1	0	458.517	4.338	10	0		JIAERM
CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])c1C	ZINC000064978955	523633514	/nfs/dbraw/zinc/63/35/14/523633514.db2.gz	MOKSUKSRJWDNLR-UHFFFAOYSA-N	-1	0	455.946	4.198	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000064978776	526350849	/nfs/dbraw/zinc/35/08/49/526350849.db2.gz	NMYRQSFRETZZOK-UHFFFAOYSA-N	-1	0	498.942	4.026	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000064978777	526351111	/nfs/dbraw/zinc/35/11/11/526351111.db2.gz	PERUSHNEGDGQLP-UHFFFAOYSA-N	-1	0	498.942	4.026	10	0		JIAERM
Cn1c2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3)cc2n(C)c(=O)c1=O	ZINC000033265742	527096826	/nfs/dbraw/zinc/09/68/26/527096826.db2.gz	JEWPVEJXZWMSAB-UHFFFAOYSA-N	-1	0	493.585	4.128	10	0		JIAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)[O-])c2)cc1	ZINC000106354708	569854100	/nfs/dbraw/zinc/85/41/00/569854100.db2.gz	FEKAVBIRNIAMLV-GOSISDBHSA-N	-1	0	460.534	4.064	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)cnc1N1CCN(c2ccc(F)cc2)CC1	ZINC000064978722	526350912	/nfs/dbraw/zinc/35/09/12/526350912.db2.gz	WZBINVBRUBOINU-UHFFFAOYSA-N	-1	0	454.889	4.151	10	0		JIAERM
COc1ccccc1N1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000035511021	569698197	/nfs/dbraw/zinc/69/81/97/569698197.db2.gz	ABAYCKUMQQWLTF-UHFFFAOYSA-N	-1	0	466.925	4.021	10	0		JIAERM
O=C([O-])C[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1CC1=NCCc2cc(F)ccc21	ZINC000049590602	291529351	/nfs/dbraw/zinc/52/93/51/291529351.db2.gz	JHISZXWMBPLVFV-RDJZCZTQSA-N	-1	0	478.973	4.016	10	0	biogenic	JIAERM
CC(C)N(c1ccccc1)c1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000003272701	194258940	/nfs/dbraw/zinc/25/89/40/194258940.db2.gz	RITWEGJHXFUMHH-UHFFFAOYSA-N	-1	0	456.502	4.280	10	0		JIAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4cccc(Cl)c4)cc3C(=O)[O-])CC2)cc1	ZINC000064978462	518352689	/nfs/dbraw/zinc/35/26/89/518352689.db2.gz	YJYRSHOCMGKSJS-UHFFFAOYSA-N	-1	0	478.936	4.215	10	0		JIAERM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1Cl	ZINC000008686938	562953100	/nfs/dbraw/zinc/95/31/00/562953100.db2.gz	OWGJZDPJTNDBJE-UHFFFAOYSA-N	-1	0	452.319	4.450	10	0	aggregator	JIAERM
O=C([O-])[C@](O)(CSc1ccccc1)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000034036963	569639617	/nfs/dbraw/zinc/63/96/17/569639617.db2.gz	FRAQCMVJOZAZGM-QFIPXVFZSA-N	-1	0	462.976	4.389	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccc(Cl)cc2)cnc1N1CCN(c2ccc(F)cc2)CC1	ZINC000035511053	569698302	/nfs/dbraw/zinc/69/83/02/569698302.db2.gz	IPKATMIIGFCAQY-UHFFFAOYSA-N	-1	0	454.889	4.151	10	0		JIAERM
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000033450667	521058844	/nfs/dbraw/zinc/05/88/44/521058844.db2.gz	QMLLLBIIWBFGNM-STZFKDTASA-N	-1	0	491.525	4.249	10	0		JIAERM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Br)cc3)cc2)n1	ZINC000033455661	525697060	/nfs/dbraw/zinc/69/70/60/525697060.db2.gz	RHBORBGIXZRFPP-WCIBSUBMSA-N	-1	0	473.352	4.000	10	0		JIAERM
Cc1ccc(C(=O)Nc2cnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978775	526227829	/nfs/dbraw/zinc/22/78/29/526227829.db2.gz	CRDIYUXGLGRFCC-UHFFFAOYSA-N	-1	0	494.979	4.195	10	0		JIAERM
Cc1ccc(Cl)cc1N1CCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000035511045	569698292	/nfs/dbraw/zinc/69/82/92/569698292.db2.gz	SUDHMDNXAOVUOT-UHFFFAOYSA-N	-1	0	468.916	4.460	10	0		JIAERM
CCc1noc(C)c1C(=O)NCc1nc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)oc1C	ZINC000014990092	522829862	/nfs/dbraw/zinc/82/98/62/522829862.db2.gz	NITCBVSXDCJOPS-UHFFFAOYSA-N	-1	0	498.536	4.379	10	0		JIAERM
Cc1cccc(C(=O)Nc2cnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c(C(=O)[O-])c2)c1	ZINC000021716427	524222150	/nfs/dbraw/zinc/22/21/50/524222150.db2.gz	YBYAJXGCCYEWHX-UHFFFAOYSA-N	-1	0	494.979	4.195	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccc(Cl)cc2)cnc1N1CCN(c2ccccc2F)CC1	ZINC000064978725	526351101	/nfs/dbraw/zinc/35/11/01/526351101.db2.gz	BYOJUCGXNVIUEV-UHFFFAOYSA-N	-1	0	454.889	4.151	10	0		JIAERM
O=C([O-])CCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccc(Br)cc2)n1	ZINC000013123224	562961394	/nfs/dbraw/zinc/96/13/94/562961394.db2.gz	SOAGROCHRMDKQO-PDGQHHTCSA-N	-1	0	497.374	4.050	10	0		JIAERM
C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	ZINC000072399725	569703603	/nfs/dbraw/zinc/70/36/03/569703603.db2.gz	KQESAGAIEQFHRL-FXXYYTPHSA-N	-1	0	450.597	4.005	10	0	in-vitro	JIAERM
CSc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1	ZINC000004732441	194394127	/nfs/dbraw/zinc/39/41/27/194394127.db2.gz	PWPJSTXQGRXBQZ-NSHDSACASA-N	-1	0	455.399	4.269	10	0		JIAERM
CCOc1ccc(CCNc2nc(OCC(=O)[O-])cc(-c3cccc(OC)c3)n2)cc1OCC	ZINC000073707615	520956420	/nfs/dbraw/zinc/95/64/20/520956420.db2.gz	UDIVJYGWHVQALI-UHFFFAOYSA-N	-1	0	467.522	4.068	10	0		JIAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cccc(SC)c3)c21	ZINC000004732227	521155735	/nfs/dbraw/zinc/15/57/35/521155735.db2.gz	RGLWCQAHGRPIAR-UHFFFAOYSA-N	-1	0	455.399	4.271	10	0		JIAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)CN(C(=O)CCC(C)C)CC2	ZINC000014992475	521791893	/nfs/dbraw/zinc/79/18/93/521791893.db2.gz	ZXOQAZBLAKONRW-UHFFFAOYSA-N	-1	0	478.636	4.273	10	0		JIAERM
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[n-]cc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1	ZINC000101412403	569797303	/nfs/dbraw/zinc/79/73/03/569797303.db2.gz	ZEWZJBLDFKSOST-UHFFFAOYSA-N	-1	0	471.945	4.455	10	0		JIAERM
CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000213888363	569876228	/nfs/dbraw/zinc/87/62/28/569876228.db2.gz	DFWDPXLDFXEQAU-CLJLJLNGSA-N	-1	0	486.568	4.362	10	0		JIAERM
CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978982	521669418	/nfs/dbraw/zinc/66/94/18/521669418.db2.gz	JHGHMENJFHLEAI-UHFFFAOYSA-N	-1	0	486.370	4.346	10	0		JIAERM
COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-]	ZINC000020220585	521748913	/nfs/dbraw/zinc/74/89/13/521748913.db2.gz	YUOZQFFPFVKQPA-UHFFFAOYSA-N	-1	0	495.743	4.221	10	0		JIAERM
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2	ZINC000004759486	524246076	/nfs/dbraw/zinc/24/60/76/524246076.db2.gz	DGBHAKSYUZKGGG-JTQLQIEISA-N	-1	0	473.776	4.209	10	0		JIAERM
Cc1ccc(Cl)cc1N1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1	ZINC000064978659	524738196	/nfs/dbraw/zinc/73/81/96/524738196.db2.gz	XOQQOXCDCPDBGA-UHFFFAOYSA-N	-1	0	450.926	4.321	10	0		JIAERM
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N([C@H](C)C(=O)[O-])C2)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000225409648	560043606	/nfs/dbraw/zinc/04/36/06/560043606.db2.gz	XLXWUZYXNWCPMH-QLUCHYQQSA-N	-1	0	471.594	4.060	10	0	biogenic	JIAERM
COc1c(C)c([O-])c(Cc2c(O)c(C)c(OC)c(C(=O)C(C)C)c2O)c(O)c1C(=O)C(C)C	ZINC000000900220	560179567	/nfs/dbraw/zinc/17/95/67/560179567.db2.gz	KPKGKOASFCAMGD-UHFFFAOYSA-N	-1	0	460.523	4.411	10	0	in-vitro	JIAERM
CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)[O-])C[C@H](O)[C@H]2O)CC=C1C	ZINC000008214482	562938941	/nfs/dbraw/zinc/93/89/41/562938941.db2.gz	TYIXBSJXUFTELJ-LQJOTGEPSA-N	-1	0	474.638	4.431	10	0	in-man	JIAERM
CCCN1C(=O)N/C(=C\c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000059325932	195397693	/nfs/dbraw/zinc/39/76/93/195397693.db2.gz	QDKDHBNHIVRXQO-YVLHZVERSA-N	-1	0	489.322	4.038	10	0		JIAERM
COc1cc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc(OC)c1OC	ZINC000095749000	129920815	/nfs/dbraw/zinc/92/08/15/129920815.db2.gz	SYHCZHUJBHMSQQ-HSZRJFAPSA-N	-1	0	463.486	4.377	10	0		JIAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1	ZINC000096399437	130077156	/nfs/dbraw/zinc/07/71/56/130077156.db2.gz	QIJZAOOTZLYATR-UHFFFAOYSA-N	-1	0	470.533	4.235	10	0		JIAERM
COc1ccccc1N1CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1	ZINC000064978589	524564770	/nfs/dbraw/zinc/56/47/70/524564770.db2.gz	TWOQYSPOSBEQLQ-UHFFFAOYSA-N	-1	0	466.925	4.021	10	0		JIAERM
C[C@]12CC[C@H]3c4cc(Br)c([O-])c(Br)c4CC[C@H]3[C@@H]1C[C@@H](O)C21OCCO1	ZINC000022056948	525353739	/nfs/dbraw/zinc/35/37/39/525353739.db2.gz	GUKVLVMQIYQXIM-VRFGFUCNSA-N	-1	0	488.216	4.487	10	0	in-vitro	JIAERM
C[C@]12CC[C@@H]3c4cc(Br)c([O-])c(Br)c4CC[C@H]3[C@@H]1C[C@@H](O)C21OCCO1	ZINC000022056952	555867240	/nfs/dbraw/zinc/86/72/40/555867240.db2.gz	GUKVLVMQIYQXIM-IYFIKPEJSA-N	-1	0	488.216	4.487	10	0	in-vitro	JIAERM
COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc([N-]S(=O)(=O)c2ccccc2Cl)c1	ZINC000012151589	555924522	/nfs/dbraw/zinc/92/45/22/555924522.db2.gz	HDSAHPHVBSZFEF-UHFFFAOYSA-N	-1	0	486.977	4.095	10	0		JIAERM
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)cc1)C(=O)[O-]	ZINC000028460345	563064502	/nfs/dbraw/zinc/06/45/02/563064502.db2.gz	BUOFCYNMGVUTSM-DEOSSOPVSA-N	-1	0	491.569	4.475	10	0		JIAERM
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)[O-]	ZINC000040164281	574414508	/nfs/dbraw/zinc/41/45/08/574414508.db2.gz	CNWPIIOQKZNXBB-WBYPBBSPSA-N	-1	0	450.660	4.475	10	0	endogenous,in-man	JIAERM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccc(C(F)(F)F)cc2)[C@H](O)C[C@@H]1O	ZINC000096330703	130071547	/nfs/dbraw/zinc/07/15/47/130071547.db2.gz	YJSFXIVVQDDTSC-KPHFSLOISA-N	-1	0	456.501	4.114	10	0		JIAERM
CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)[O-])CC2)cc1	ZINC000064978453	518353219	/nfs/dbraw/zinc/35/32/19/518353219.db2.gz	NKPAHKOJONLBAW-UHFFFAOYSA-N	-1	0	478.936	4.215	10	0		JIAERM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3c(F)cccc3Cl)cc2)n1	ZINC000033306956	524592318	/nfs/dbraw/zinc/59/23/18/524592318.db2.gz	IGZULUWQGUIMMZ-KHPPLWFESA-N	-1	0	460.918	4.339	10	0		JIAERM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1cccc(C)n1	ZINC000012156468	555928601	/nfs/dbraw/zinc/92/86/01/555928601.db2.gz	LBBVFEUSGROHTF-UHFFFAOYSA-N	-1	0	480.521	4.223	10	0		JIAERM
O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccc(F)cc1)c1ccccc1CO2	ZINC000003790694	562928171	/nfs/dbraw/zinc/92/81/71/562928171.db2.gz	JIHVLTONAKYFRY-JOCHJYFZSA-N	-1	0	473.547	4.217	10	0		JIAERM
COc1ccccc1N1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1	ZINC000035511025	569698232	/nfs/dbraw/zinc/69/82/32/569698232.db2.gz	NKXGJJOROGGJGA-UHFFFAOYSA-N	-1	0	466.925	4.021	10	0		JIAERM
C[C@]12CC[C@H]3[C@@H]([C@H]4C[C@H]4[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	ZINC000072399726	569703674	/nfs/dbraw/zinc/70/36/74/569703674.db2.gz	KQESAGAIEQFHRL-YCACTJBTSA-N	-1	0	450.597	4.005	10	0	in-vitro	JIAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1Cl	ZINC000004758908	194394992	/nfs/dbraw/zinc/39/49/92/194394992.db2.gz	ICCKQAOPQKBDEW-UHFFFAOYSA-N	-1	0	485.787	4.211	10	0		JIAERM
CSc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1	ZINC000002459296	526139521	/nfs/dbraw/zinc/13/95/21/526139521.db2.gz	GBLTXPYTZSHHHY-UHFFFAOYSA-N	-1	0	467.410	4.271	10	0		JIAERM
O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1Cc1cccc(Br)c1	ZINC000073660323	527593906	/nfs/dbraw/zinc/59/39/06/527593906.db2.gz	HOBLOFYCWQNGOF-UHFFFAOYSA-N	-1	0	453.745	4.428	10	0		JIAERM
CC(C)(C)OC(=O)N1CC(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1	ZINC000002540517	554233838	/nfs/dbraw/zinc/23/38/38/554233838.db2.gz	PCSWKRBWODDRJK-QFIPXVFZSA-N	-1	0	466.534	4.235	10	0		JIAERM
COc1c(C)c(O)c(Cc2c([O-])c(C=O)c([O-])c(C(=O)CC(C)C)c2O)c(O)c1C(=O)C(C)C	ZINC000004098456	560195695	/nfs/dbraw/zinc/19/56/95/560195695.db2.gz	VQIUVVRPDIFIPV-UHFFFAOYSA-N	-1	0	474.506	4.002	10	0	biogenic,in-vitro	JIAERM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)c(C)c3)c21	ZINC000003662138	194355564	/nfs/dbraw/zinc/35/55/64/194355564.db2.gz	BSDYGVBAIFSTIE-UHFFFAOYSA-N	-1	0	488.201	4.230	10	0		JIAERM
C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NCC1CCC(C(=O)[O-])CC1	ZINC000009345654	194704000	/nfs/dbraw/zinc/70/40/00/194704000.db2.gz	ZFLVFYAYYSHTLA-NFOMZHRRSA-N	-1	0	461.942	4.100	10	0		JIAERM
CCCC(=O)OCN1C(C)=C(C(=O)[O-])[C@H](c2cccc(Cl)c2Cl)C(C(=O)OC)=C1C	ZINC000095079570	519880711	/nfs/dbraw/zinc/88/07/11/519880711.db2.gz	ISHSFMOTCOCUCQ-SFHVURJKSA-N	-1	0	456.322	4.499	10	0		JIAERM
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)[O-]	ZINC000002510072	554231825	/nfs/dbraw/zinc/23/18/25/554231825.db2.gz	CMCVVKFDSKVNOX-UHFFFAOYSA-N	-1	0	452.282	4.045	10	0		JIAERM
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)n1	ZINC000115621352	569862754	/nfs/dbraw/zinc/86/27/54/569862754.db2.gz	COTBDKMEUUNJTI-UHFFFAOYSA-N	-1	0	494.360	4.163	10	0	in-vitro	JIAERM
CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)[O-]	ZINC000004202254	554475967	/nfs/dbraw/zinc/47/59/67/554475967.db2.gz	SUYZZEFSOKWJDC-QGZVFWFLSA-N	-1	0	466.534	4.332	10	0		JIAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(Cl)cc1)CN(C(=O)CCC(C)C)CC2	ZINC000012456119	555981613	/nfs/dbraw/zinc/98/16/13/555981613.db2.gz	GZKDRYHDCWXORE-UHFFFAOYSA-N	-1	0	485.027	4.310	10	0		JIAERM
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2	ZINC000004758898	194395041	/nfs/dbraw/zinc/39/50/41/194395041.db2.gz	ZTLUCIGJMLVWDS-UHFFFAOYSA-N	-1	0	485.787	4.211	10	0		JIAERM
CCOc1ccc(CCNc2nc(OCC(=O)[O-])cc(-c3cccc(C)c3)n2)cc1OCC	ZINC000073707623	520956393	/nfs/dbraw/zinc/95/63/93/520956393.db2.gz	GPHBCCKKIBETFL-UHFFFAOYSA-N	-1	0	451.523	4.367	10	0		JIAERM
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Br)cc3)cc2)no1	ZINC000033307007	525286548	/nfs/dbraw/zinc/28/65/48/525286548.db2.gz	LPCMORXQOBNQQG-WCIBSUBMSA-N	-1	0	462.325	4.198	10	0		JIAERM
O=C([O-])/C(=C\c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)s1	ZINC000008685590	562952508	/nfs/dbraw/zinc/95/25/08/562952508.db2.gz	PJDVEXPLLHAFQN-QINSGFPZSA-N	-1	0	456.383	4.310	10	0		JIAERM
O=C([O-])COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1	ZINC000028883075	563084858	/nfs/dbraw/zinc/08/48/58/563084858.db2.gz	LGKHXEPZJVGRCP-UHFFFAOYSA-N	-1	0	460.305	4.257	10	0		JIAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1Cl	ZINC000004759490	524686405	/nfs/dbraw/zinc/68/64/05/524686405.db2.gz	IPTVLGFLCOAQLQ-JTQLQIEISA-N	-1	0	473.776	4.209	10	0		JIAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1)CN(C(=O)CCc1ccc(C)cc1)CC2	ZINC000011785332	555817748	/nfs/dbraw/zinc/81/77/48/555817748.db2.gz	NWEICCQGLVNGCU-UHFFFAOYSA-N	-1	0	498.626	4.161	10	0		JIAERM
O=C([O-])c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1	ZINC000045318239	563187738	/nfs/dbraw/zinc/18/77/38/563187738.db2.gz	GXYXASQXUQIUBR-UHFFFAOYSA-N	-1	0	451.479	4.237	10	0		JIAERM
CC(=O)Nc1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1	ZINC000016321228	519727554	/nfs/dbraw/zinc/72/75/54/519727554.db2.gz	PBPMWGVUJFFCDH-NYRSABAFSA-N	-1	0	470.957	4.369	10	0		JIAERM
Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000021883381	524561823	/nfs/dbraw/zinc/56/18/23/524561823.db2.gz	CGYWUILRWLFLSW-SFHVURJKSA-N	-1	0	498.580	4.052	10	0		JIAERM
Cc1ccc(Cl)cc1N1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])CC1	ZINC000064978655	524737228	/nfs/dbraw/zinc/73/72/28/524737228.db2.gz	FHHAVGHJJZNRPD-UHFFFAOYSA-N	-1	0	468.916	4.460	10	0		JIAERM
COc1ccccc1Oc1nc(-c2ccncc2)nc([N-]S(=O)(=O)c2ccc(C)cn2)c1C	ZINC000087493275	569718018	/nfs/dbraw/zinc/71/80/18/569718018.db2.gz	BWMUUFANIKIZDI-UHFFFAOYSA-N	-1	0	463.519	4.152	10	0		JIAERM
Cc1c2c(cc(=O)n1CCSc1ccc(Cl)cc1)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000137906502	569865410	/nfs/dbraw/zinc/86/54/10/569865410.db2.gz	OXAGEKOPBSGKGU-UHFFFAOYSA-O	-1	0	469.999	4.098	10	0		JIAERM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)cc3C)c21	ZINC000003654979	194351551	/nfs/dbraw/zinc/35/15/51/194351551.db2.gz	DLKBPHXPAWGNPQ-UHFFFAOYSA-N	-1	0	488.201	4.230	10	0		JIAERM
O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl	ZINC000004018842	194370542	/nfs/dbraw/zinc/37/05/42/194370542.db2.gz	HPKFLDUBRVXTRT-UHFFFAOYSA-N	-1	0	457.335	4.119	10	0		JIAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000096399436	130077193	/nfs/dbraw/zinc/07/71/93/130077193.db2.gz	BTGQPCXMVRVQFE-UHFFFAOYSA-N	-1	0	474.496	4.066	10	0		JIAERM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1C)CN(Cc1c(F)cccc1F)CC2	ZINC000011966317	555871956	/nfs/dbraw/zinc/87/19/56/555871956.db2.gz	JHNFXEHZILXLFX-UHFFFAOYSA-N	-1	0	492.569	4.480	10	0		JIAERM
CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC(=O)[O-]	ZINC000013552163	560219894	/nfs/dbraw/zinc/21/98/94/560219894.db2.gz	NLNLACOJSWLNHE-DYNITIQCSA-N	-1	0	472.534	4.202	10	0	in-vitro	JIAERM
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-]	ZINC000306834031	570178846	/nfs/dbraw/zinc/17/88/46/570178846.db2.gz	QOYQQHIDFQPCST-RBBKRZOGSA-N	-1	0	466.534	4.235	10	0		JIAERM
C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000040164282	574414517	/nfs/dbraw/zinc/41/45/17/574414517.db2.gz	CNWPIIOQKZNXBB-TVOMGIAASA-N	-1	0	450.660	4.475	10	0	endogenous,in-man	JIAERM
O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CCN(Cc2cccc(F)c2)CC1	ZINC000064979039	526350881	/nfs/dbraw/zinc/35/08/81/526350881.db2.gz	VWVUAXURTMQQJY-UHFFFAOYSA-N	-1	0	468.916	4.147	10	0		JIAERM
Cc1oc(-c2ccccc2[N-]S(=O)(=O)c2cccc(F)c2)nc1CNC(=O)COc1ccccc1	ZINC000012246695	526743253	/nfs/dbraw/zinc/74/32/53/526743253.db2.gz	AJYVIUPINOFSBA-UHFFFAOYSA-N	-1	0	495.532	4.285	10	0		JIAERM
COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c(OC)c1OC	ZINC000095749045	536531649	/nfs/dbraw/zinc/53/16/49/536531649.db2.gz	TZUVAKTUEKHMJS-QFIPXVFZSA-N	-1	0	477.513	4.247	10	0		JIAERM
COc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1	ZINC000020096102	555632283	/nfs/dbraw/zinc/63/22/83/555632283.db2.gz	VZDYXOMUIYFYIV-UHFFFAOYSA-N	-1	0	493.507	4.154	10	0		JIAERM
O=S(=O)([O-])Oc1c(Cc2ccccc2)nc2c(Cc3ccccc3)nc(-c3ccc(O)cc3)cn21	ZINC000013543846	560219481	/nfs/dbraw/zinc/21/94/81/560219481.db2.gz	FWTNBXHOBWPZGV-UHFFFAOYSA-N	-1	0	487.537	4.465	10	0	in-vitro	JIAERM
CCCc1ccc(S(=O)(=O)[N-]c2ccc3nnc(-c4cccc(Br)c4)n3n2)cc1	ZINC000033277244	521411499	/nfs/dbraw/zinc/41/14/99/521411499.db2.gz	IEYBWQXCWNDLGE-UHFFFAOYSA-N	-1	0	472.368	4.307	10	0		JIAERM
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1	ZINC000004001640	194368350	/nfs/dbraw/zinc/36/83/50/194368350.db2.gz	NYNCEPBHHBFHEG-UHFFFAOYSA-N	-1	0	488.997	4.016	10	0		JIAERM
CCOC(=O)CCN(Cc1ccccc1)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-]	ZINC000065331090	520677120	/nfs/dbraw/zinc/67/71/20/520677120.db2.gz	QJVLZUIZIWRPNQ-UHFFFAOYSA-N	-1	0	461.518	4.300	10	0		JIAERM
CCOc1ccc(OCC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)c1	ZINC000004732211	521171980	/nfs/dbraw/zinc/17/19/80/521171980.db2.gz	AKGFHKLICOBKMY-UHFFFAOYSA-N	-1	0	497.411	4.346	10	0		JIAERM
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[n-]cc(C(=O)NCc4ccc(Cl)cc4)c3n2)CC1	ZINC000009835236	555539896	/nfs/dbraw/zinc/53/98/96/555539896.db2.gz	RHLNHSSOINNQCV-UHFFFAOYSA-N	-1	0	485.972	4.133	10	0		JIAERM
O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1cccs1)c1ccccc1CO2	ZINC000003790708	562928159	/nfs/dbraw/zinc/92/81/59/562928159.db2.gz	FWAIMJFFTBLKLA-HXUWFJFHSA-N	-1	0	461.586	4.140	10	0		JIAERM
O=C([O-])[C@H](CCc1cc(=O)oc2cc(O)ccc12)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095642932	569728373	/nfs/dbraw/zinc/72/83/73/569728373.db2.gz	HMNHMSKPYZLLBU-DEOSSOPVSA-N	-1	0	485.492	4.423	10	0		JIAERM
Cc1nn(C)c(C)c1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)sc1Cl	ZINC000001024013	194004589	/nfs/dbraw/zinc/00/45/89/194004589.db2.gz	NVCGWLCECLMZCC-UHFFFAOYSA-N	-1	0	459.380	4.458	10	0		JIAERM
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2	ZINC000004759485	524246104	/nfs/dbraw/zinc/24/61/04/524246104.db2.gz	DGBHAKSYUZKGGG-SNVBAGLBSA-N	-1	0	473.776	4.209	10	0		JIAERM
CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1CC(=O)[O-]	ZINC000004202253	554476084	/nfs/dbraw/zinc/47/60/84/554476084.db2.gz	SUYZZEFSOKWJDC-KRWDZBQOSA-N	-1	0	466.534	4.332	10	0		JIAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4ccccc4Cl)CC3)c(C(=O)[O-])c2)cc1	ZINC000035511019	569698180	/nfs/dbraw/zinc/69/81/80/569698180.db2.gz	DJYDTHXAHHSMBV-UHFFFAOYSA-N	-1	0	466.925	4.021	10	0		JIAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1	ZINC000096399434	130077137	/nfs/dbraw/zinc/07/71/37/130077137.db2.gz	NKQBSROOEHZOKD-UHFFFAOYSA-N	-1	0	470.533	4.235	10	0		JIAERM
Cc1ccccc1C(=O)Nc1cnc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1	ZINC000064978778	525066128	/nfs/dbraw/zinc/06/61/28/525066128.db2.gz	ZHCFKLZZABOTSU-UHFFFAOYSA-N	-1	0	494.979	4.195	10	0		JIAERM
Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000064978878	527620471	/nfs/dbraw/zinc/62/04/71/527620471.db2.gz	CPIKBJXPOCQBNW-UHFFFAOYSA-N	-1	0	455.946	4.105	10	0		JIAERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1CCc1ccc(Cl)cc1	ZINC000002618705	554243287	/nfs/dbraw/zinc/24/32/87/554243287.db2.gz	MGRNCNYPMQHCIO-UHFFFAOYSA-N	-1	0	463.921	4.292	10	0		JIAERM
COc1cccc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc3)cc2)c1	ZINC000028464997	563064942	/nfs/dbraw/zinc/06/49/42/563064942.db2.gz	OUCZIEVBEJQBJK-QHCPKHFHSA-N	-1	0	482.558	4.002	10	0		JIAERM
Cc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1C(=O)[O-]	ZINC000021883421	526488854	/nfs/dbraw/zinc/48/88/54/526488854.db2.gz	UFLLZCGJQCPYOR-UHFFFAOYSA-N	-1	0	457.552	4.086	10	0		JIAERM
CCOc1ccc(OCC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1	ZINC000008591629	562942921	/nfs/dbraw/zinc/94/29/21/562942921.db2.gz	LPNGIZJTUXILGO-CYBMUJFWSA-N	-1	0	497.411	4.345	10	0		JIAERM
COc1cccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)c1	ZINC000049110333	563202206	/nfs/dbraw/zinc/20/22/06/563202206.db2.gz	VNNDIHMEAMZFAM-UHFFFAOYSA-N	-1	0	450.834	4.100	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000064979059	526351221	/nfs/dbraw/zinc/35/12/21/526351221.db2.gz	NLLWFIXZDXWHIH-UHFFFAOYSA-N	-1	0	470.451	4.378	10	0		JIAERM
O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1cccs1)c1ccccc1CO2	ZINC000002022174	562924634	/nfs/dbraw/zinc/92/46/34/562924634.db2.gz	FWAIMJFFTBLKLA-FQEVSTJZSA-N	-1	0	461.586	4.140	10	0		JIAERM
CC(C)C[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1	ZINC000003872717	194365865	/nfs/dbraw/zinc/36/58/65/194365865.db2.gz	BLPWNGOQQLJQOL-MFSJNOQSSA-N	-1	0	463.578	4.210	10	0		JIAERM
CSc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1	ZINC000004732440	194394115	/nfs/dbraw/zinc/39/41/15/194394115.db2.gz	PWPJSTXQGRXBQZ-LLVKDONJSA-N	-1	0	455.399	4.269	10	0		JIAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)c(C(=O)[O-])c2)cc1	ZINC000064978660	523760473	/nfs/dbraw/zinc/76/04/73/523760473.db2.gz	KDLVTHHJIUXJJI-UHFFFAOYSA-N	-1	0	480.952	4.329	10	0		JIAERM
Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)[O-]	ZINC000064978880	527621185	/nfs/dbraw/zinc/62/11/85/527621185.db2.gz	GJDXRRHWEQYELT-UHFFFAOYSA-N	-1	0	455.946	4.105	10	0		JIAERM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000015721806	555956089	/nfs/dbraw/zinc/95/60/89/555956089.db2.gz	ZLLLIQSZNKOVSQ-UIOOFZCWSA-N	-1	0	484.552	4.212	10	0		JIAERM
COc1ccccc1Oc1c([N-]S(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC	ZINC000006199094	562937057	/nfs/dbraw/zinc/93/70/57/562937057.db2.gz	LONWRQOYFPYMQD-DTQAZKPQSA-N	-1	0	491.529	4.156	10	0	in-man	JIAERM
CCCc1c(O)c(C(C)=O)ccc1OCCCOc1cc(NC(=O)c2nnn[n-]2)c(C)cc1Cl	ZINC000028238313	563058568	/nfs/dbraw/zinc/05/85/68/563058568.db2.gz	KOMGKDHFTYYZRF-UHFFFAOYSA-N	-1	0	487.944	4.122	10	0		JIAERM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCC(Cc2ccccc2)CC1	ZINC000035397240	569687874	/nfs/dbraw/zinc/68/78/74/569687874.db2.gz	FKCLJNZTRMDHOK-UHFFFAOYSA-N	-1	0	469.538	4.179	10	0		JIAERM
Cc1c2c(cc(=O)n1CCc1c[nH]c3ccc(Cl)cc13)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000138046259	569865620	/nfs/dbraw/zinc/86/56/20/569865620.db2.gz	JVCIJQZDFULVSF-UHFFFAOYSA-O	-1	0	476.969	4.030	10	0		JIAERM
COc1ccc(C(=O)Nc2cnc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C(=O)[O-])c2)cc1	ZINC000064978669	523760929	/nfs/dbraw/zinc/76/09/29/523760929.db2.gz	FEKAVBIRNIAMLV-SFHVURJKSA-N	-1	0	460.534	4.064	10	0		JIAERM
Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2cccc(Cl)c2)cc1C(=O)[O-]	ZINC000064978889	527621568	/nfs/dbraw/zinc/62/15/68/527621568.db2.gz	PXAFWLOIROXGHI-UHFFFAOYSA-N	-1	0	455.946	4.105	10	0		JIAERM
CCOc1ccc(OCC)c([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1	ZINC000008591631	562942934	/nfs/dbraw/zinc/94/29/34/562942934.db2.gz	LPNGIZJTUXILGO-ZDUSSCGKSA-N	-1	0	497.411	4.345	10	0		JIAERM
COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)[O-])c2)c1C	ZINC000040974062	563161688	/nfs/dbraw/zinc/16/16/88/563161688.db2.gz	LYXBTAXWNCLYLA-UHFFFAOYSA-N	-1	0	478.526	4.454	10	0		JIAERM
Cc1ccc(C(=O)Nc2cnc(N3CCN(c4ccccc4Cl)CC3)c(C(=O)[O-])c2)cc1	ZINC000035511015	569698255	/nfs/dbraw/zinc/69/82/55/569698255.db2.gz	LZYHQPXCCOWFNE-UHFFFAOYSA-N	-1	0	450.926	4.321	10	0		JIAERM
CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])c1C	ZINC000064978945	523633705	/nfs/dbraw/zinc/63/37/05/523633705.db2.gz	MLPFBXLKUIFACY-UHFFFAOYSA-N	-1	0	455.946	4.198	10	0		JIAERM
O=C([O-])c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1	ZINC000032961825	556579095	/nfs/dbraw/zinc/57/90/95/556579095.db2.gz	NOYRMBSDHQELQE-UHFFFAOYSA-N	-1	0	489.956	4.305	10	0		JIAERM
CCOc1ccccc1N1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1	ZINC000033010408	569616666	/nfs/dbraw/zinc/61/66/66/569616666.db2.gz	HCXNHIUTMJSIQN-UHFFFAOYSA-N	-1	0	460.534	4.007	10	0		JIAERM
CC(C)C[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1	ZINC000003872715	194365875	/nfs/dbraw/zinc/36/58/75/194365875.db2.gz	BLPWNGOQQLJQOL-NRYAXDJKSA-N	-1	0	463.578	4.210	10	0		JIAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1	ZINC000096399438	130077208	/nfs/dbraw/zinc/07/72/08/130077208.db2.gz	FOCKEAQIBFBEHS-UHFFFAOYSA-N	-1	0	470.533	4.235	10	0		JIAERM
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Br)cc3)cc2)nc(C)n1	ZINC000033307249	525288309	/nfs/dbraw/zinc/28/83/09/525288309.db2.gz	JPQMQFCUDVLIPY-XGICHPGQSA-N	-1	0	487.379	4.309	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cnc1N1CCN(c2ccc(F)cc2)CC1	ZINC000021716424	526351439	/nfs/dbraw/zinc/35/14/39/526351439.db2.gz	DPWVJLBHOLZQII-UHFFFAOYSA-N	-1	0	499.340	4.260	10	0		JIAERM
O=C([O-])c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000020155619	555675956	/nfs/dbraw/zinc/67/59/56/555675956.db2.gz	MRNJGBREHNCHJI-UHFFFAOYSA-N	-1	0	465.859	4.430	10	0		JIAERM
O=C([O-])c1ccc(NC(=O)CCCCn2cnc3c2ncnc3SCc2ccccc2)cc1O	ZINC000001610724	562921583	/nfs/dbraw/zinc/92/15/83/562921583.db2.gz	ZKNYGLOBXFZJHA-UHFFFAOYSA-N	-1	0	477.546	4.331	10	0		JIAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)cc3)c21	ZINC000009673098	194878612	/nfs/dbraw/zinc/87/86/12/194878612.db2.gz	UCWZQYOXZMBHKB-UHFFFAOYSA-N	-1	0	488.201	4.312	10	0		JIAERM
C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N([C@@H](C)C(=O)[O-])C2)[C@@]2(C)CCCC(C)(C)[C@H]12	ZINC000035466064	518515410	/nfs/dbraw/zinc/51/54/10/518515410.db2.gz	XLXWUZYXNWCPMH-HOCMGPSKSA-N	-1	0	471.594	4.060	10	0	biogenic	JIAERM
COc1cccc(CNc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)c1	ZINC000016228015	526043089	/nfs/dbraw/zinc/04/30/89/526043089.db2.gz	IFIYCFLVPDWUOP-UPFYTXMWSA-N	-1	0	457.958	4.288	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cnc1N1CCN(c2ccccc2)CC1	ZINC000035511034	569698265	/nfs/dbraw/zinc/69/82/65/569698265.db2.gz	RNIJXOVHZWSBHY-UHFFFAOYSA-N	-1	0	481.350	4.121	10	0		JIAERM
O=C([O-])c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)Cc2c(F)cccc2Cl)c1	ZINC000003019834	194208387	/nfs/dbraw/zinc/20/83/87/194208387.db2.gz	DDGFQHNXEOKXBR-WBVHZDCISA-N	-1	0	495.938	4.144	10	0		JIAERM
CCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978796	520298366	/nfs/dbraw/zinc/29/83/66/520298366.db2.gz	XBWKQRRGOHVSAV-UHFFFAOYSA-N	-1	0	462.344	4.236	10	0		JIAERM
COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1Cl	ZINC000004759488	524687319	/nfs/dbraw/zinc/68/73/19/524687319.db2.gz	IPTVLGFLCOAQLQ-SNVBAGLBSA-N	-1	0	473.776	4.209	10	0		JIAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3c(C)cc(C)cc3C)c21	ZINC000002459408	554222935	/nfs/dbraw/zinc/22/29/35/554222935.db2.gz	ZODNVAZCVNAKJL-UHFFFAOYSA-N	-1	0	451.386	4.474	10	0		JIAERM
O=C([O-])[C@@H]1C[C@H]1c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F	ZINC000036413737	563130067	/nfs/dbraw/zinc/13/00/67/563130067.db2.gz	PSYPBAHXIIVDCJ-FCHUYYIVSA-N	-1	0	483.499	4.272	10	0		JIAERM
O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCN(c2ccccc2Cl)CC1	ZINC000035511017	569698244	/nfs/dbraw/zinc/69/82/44/569698244.db2.gz	VGXNYKMBYAOONW-UHFFFAOYSA-N	-1	0	454.889	4.151	10	0		JIAERM