smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C[C@@H](NC(=O)OC(C)C)C(=O)[O-]	ZINC000003950605	562930732	/nfs/dbraw/zinc/93/07/32/562930732.db2.gz	QPZOEIQRDYCGMD-HXUWFJFHSA-N	-1	3	497.552	2.839	1	0		JFAFHM
O=C(O[C@@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CSC(=O)c1ccccc1)c1ccccc1	ZINC000004804354	562933788	/nfs/dbraw/zinc/93/37/88/562933788.db2.gz	AFUDIJVTABHLBY-GUDVDZBRSA-N	-1	3	470.478	2.762	1	0		JFAFHM
N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	ZINC000013650510	562981184	/nfs/dbraw/zinc/98/11/84/562981184.db2.gz	FANFGHMHYZLRJI-QRWLVFNGSA-N	-1	3	496.514	2.578	1	0		JFAFHM
O=C(CCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CCc2ccccc2)CC1	ZINC000013725881	562984814	/nfs/dbraw/zinc/98/48/14/562984814.db2.gz	JEYFLXREJCEEAY-UHFFFAOYSA-N	-1	3	459.550	2.950	1	0		JFAFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1ccccc1)C(C)C)C(=O)[O-]	ZINC000026831180	563036281	/nfs/dbraw/zinc/03/62/81/563036281.db2.gz	WFSFNLNGSQVRBV-VABKMULXSA-N	-1	3	485.650	2.851	1	0		JFAFHM
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)N(C)c2ccccc2)cc1	ZINC000027102524	563040050	/nfs/dbraw/zinc/04/00/50/563040050.db2.gz	SJTVHJUFQDROJV-ZEQRLZLVSA-N	-1	3	499.589	2.800	1	0		JFAFHM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2CN2CCN(CC(=O)[O-])CC2)cc1	ZINC000028339558	563060300	/nfs/dbraw/zinc/06/03/00/563060300.db2.gz	AUNZHLFQXIZEJK-QHCPKHFHSA-N	-1	3	493.608	2.875	1	0		JFAFHM
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C2CCCCC2)cc1)C(=O)[O-]	ZINC000028386905	563063279	/nfs/dbraw/zinc/06/32/79/563063279.db2.gz	QQMPCIKPHGIUMA-BHDDXSALSA-N	-1	3	459.587	2.689	1	0		JFAFHM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N2CC[C@@H](N(C)C)C2)c1	ZINC000028642093	563072855	/nfs/dbraw/zinc/07/28/55/563072855.db2.gz	CYIRKLFDCHLBJQ-HXUWFJFHSA-N	-1	3	491.592	2.766	1	0		JFAFHM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N(C)[C@@H]2CCN(C)C2)c1	ZINC000028642568	563073005	/nfs/dbraw/zinc/07/30/05/563073005.db2.gz	CCKNGITYOWMMON-HXUWFJFHSA-N	-1	3	491.592	2.766	1	0		JFAFHM
CCN1C2=N[C@H](Cc3ccccc3)CN2c2nc(C(N)=O)n(Cc3ccc([O-])c(Cl)c3)c2C1=O	ZINC000028756577	563077767	/nfs/dbraw/zinc/07/77/67/563077767.db2.gz	YIIRGNVGJGOGIP-MRXNPFEDSA-N	-1	3	478.940	2.652	1	0		JFAFHM
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(C(=O)[N-]C#N)cc3)C2=O)cc1	ZINC000036380245	563127637	/nfs/dbraw/zinc/12/76/37/563127637.db2.gz	WWLOGKJTRNSQRH-BKUYFWCQSA-N	-1	3	468.473	2.528	1	0		JFAFHM
CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)O)N([O-])C=O	ZINC000045303048	563187019	/nfs/dbraw/zinc/18/70/19/563187019.db2.gz	ZPUUOASEDQEBMQ-RANZSIQMSA-N	-1	3	454.593	2.550	1	0		JFAFHM
CN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1	ZINC000004001671	562931840	/nfs/dbraw/zinc/93/18/40/562931840.db2.gz	UFZPJWSRQPFWOC-UHFFFAOYSA-N	-1	3	454.596	2.928	3	0		JFAFHM
CCCc1nc(C)n2c(=O)n(CCO)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013737982	562986443	/nfs/dbraw/zinc/98/64/43/562986443.db2.gz	OZADEORSVYIFFU-UHFFFAOYSA-N	-1	3	470.537	2.582	1	0		JFAFHM
CCCc1nc(C)n2c(=O)n(CCO)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013737982	562986445	/nfs/dbraw/zinc/98/64/45/562986445.db2.gz	OZADEORSVYIFFU-UHFFFAOYSA-N	-1	3	470.537	2.582	1	0		JFAFHM
Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2[nH][n-]c(=O)c2c1	ZINC000013818869	562997094	/nfs/dbraw/zinc/99/70/94/562997094.db2.gz	YWWHVCWMEXEZFV-UHFFFAOYSA-N	-1	3	472.549	2.984	1	0		JFAFHM
Nc1nccc2ccc(CN3CC[C@H]([N-]S(=O)(=O)c4cc5ncccc5s4)C3=O)cc12	ZINC000018275342	563014583	/nfs/dbraw/zinc/01/45/83/563014583.db2.gz	NVKDOURNRJCKJE-INIZCTEOSA-N	-1	3	453.549	2.506	1	0	in-vivo	JFAFHM
Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2[nH]c(=O)sc21	ZINC000026949997	563037856	/nfs/dbraw/zinc/03/78/56/563037856.db2.gz	IRXOLTTWJWDBHT-UHFFFAOYSA-N	-1	3	478.636	2.800	1	0		JFAFHM
O=C([O-])c1cccc(NC(=O)Nc2ccc(C[C@@H](CO)NC[C@H](O)COc3ccccc3)cc2)c1	ZINC000028347250	563060831	/nfs/dbraw/zinc/06/08/31/563060831.db2.gz	IXYADUVJCRLTHX-GOTSBHOMSA-N	-1	3	479.533	2.962	1	0		JFAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)[C@H](C)OC)C(C)(C)c1ccccc1	ZINC000028367713	563062158	/nfs/dbraw/zinc/06/21/58/563062158.db2.gz	AEVAFENWZXZTAS-VJESDIAUSA-N	-1	3	475.630	2.586	1	0		JFAFHM
N#C[N-]C(=O)c1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1	ZINC000036380455	563127607	/nfs/dbraw/zinc/12/76/07/563127607.db2.gz	OQMZLFHZOOVBEY-NDENLUEZSA-N	-1	3	488.891	2.873	1	0		JFAFHM
N[C@@H](CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F	ZINC000040898644	563154383	/nfs/dbraw/zinc/15/43/83/563154383.db2.gz	CSCVBIPFXAAQQP-MRXNPFEDSA-N	-1	3	478.471	2.828	1	0		JFAFHM
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC3CCN(C)CC3)cc2)nc1	ZINC000045496971	563195924	/nfs/dbraw/zinc/19/59/24/563195924.db2.gz	QDNFIDMXPOWPDX-UHFFFAOYSA-N	-1	3	463.581	2.818	1	0		JFAFHM
O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21	ZINC000058583646	563207943	/nfs/dbraw/zinc/20/79/43/563207943.db2.gz	SUXKIELLNMHZFG-ICSRJNTNSA-N	-1	3	455.580	2.978	1	0		JFAFHM
O=C(C[C@H]1NC(=O)[N-]C1=O)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1	ZINC000008690855	562953906	/nfs/dbraw/zinc/95/39/06/562953906.db2.gz	IFBARWPOZCJULW-GOSISDBHSA-N	-1	3	460.600	2.827	3	0		JFAFHM
O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCCc1ccccc1)ccc2[O-]	ZINC000013524363	562971317	/nfs/dbraw/zinc/97/13/17/562971317.db2.gz	BYRVHAVDWNACIF-UHFFFAOYSA-N	-1	3	478.636	2.882	1	0		JFAFHM
N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	ZINC000013650511	562981181	/nfs/dbraw/zinc/98/11/81/562981181.db2.gz	FANFGHMHYZLRJI-YWZLYKJASA-N	-1	3	496.514	2.578	1	0		JFAFHM
CC(C)(C)OC(=O)CNC(=O)c1nc[n-]c1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000013657497	562981990	/nfs/dbraw/zinc/98/19/90/562981990.db2.gz	UCFIGAPPIHRIRF-UHFFFAOYSA-N	-1	3	473.530	2.758	3	0		JFAFHM
CC(C)(C)OC(=O)CNC(=O)c1[n-]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1	ZINC000013657497	562981991	/nfs/dbraw/zinc/98/19/91/562981991.db2.gz	UCFIGAPPIHRIRF-UHFFFAOYSA-N	-1	3	473.530	2.758	3	0		JFAFHM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CC2CCCC2)CC1	ZINC000013833412	563000511	/nfs/dbraw/zinc/00/05/11/563000511.db2.gz	LGXFNIOMWWLRPX-UHFFFAOYSA-N	-1	3	452.559	2.691	1	0		JFAFHM
NC1(C(=O)N[C@@H]2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)C2=O)CC1	ZINC000026746183	563035013	/nfs/dbraw/zinc/03/50/13/563035013.db2.gz	GHMOFTDWCONDHO-HSZRJFAPSA-N	-1	3	493.571	2.989	1	0		JFAFHM
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1	ZINC000027102800	563040042	/nfs/dbraw/zinc/04/00/42/563040042.db2.gz	VSXPKEAEKKFCQL-GOTSBHOMSA-N	-1	3	485.562	2.775	1	0		JFAFHM
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028384622	563063146	/nfs/dbraw/zinc/06/31/46/563063146.db2.gz	MIODLJSTSAOWBE-PBXXJUDPSA-N	-1	3	499.583	2.881	1	0		JFAFHM
CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@@H](C)/C=C(\C)C(=O)[O-])C(C)(C)C	ZINC000040393344	563138388	/nfs/dbraw/zinc/13/83/88/563138388.db2.gz	RAVRDCYDHPCVIG-YQSKTCLZSA-N	-1	3	470.614	2.718	1	0		JFAFHM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCN(C)C)CN(C[C@@H](C)c1ccccc1)CC2	ZINC000045302683	563186645	/nfs/dbraw/zinc/18/66/45/563186645.db2.gz	ZIBSVFOTSWVCOY-MRXNPFEDSA-N	-1	3	465.641	2.536	1	0		JFAFHM
COc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[n-]3)c(F)c2)Cc2ccccn2)cc1	ZINC000049125537	563202956	/nfs/dbraw/zinc/20/29/56/563202956.db2.gz	CBJBNXDBGFACAG-UHFFFAOYSA-N	-1	3	454.487	2.801	1	0		JFAFHM
COc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[n-]n3)c(F)c2)Cc2ccccn2)cc1	ZINC000049125537	563202957	/nfs/dbraw/zinc/20/29/57/563202957.db2.gz	CBJBNXDBGFACAG-UHFFFAOYSA-N	-1	3	454.487	2.801	1	0		JFAFHM
O=C([O-])C[C@H](NC(=O)CCCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2	ZINC000058538230	563206988	/nfs/dbraw/zinc/20/69/88/563206988.db2.gz	SDTYJAQHROYESA-IBGZPJMESA-N	-1	3	453.495	2.502	1	0		JFAFHM
CCOc1ccc([C@@H](CC(=O)[O-])NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC	ZINC000058538458	563207034	/nfs/dbraw/zinc/20/70/34/563207034.db2.gz	FZEXKBRUBNZMBU-HXUWFJFHSA-N	-1	3	469.538	2.791	1	0		JFAFHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)N(Cc1cccs1)C1(C(=O)NC2CCCCC2)CCCCC1	ZINC000008690857	562953922	/nfs/dbraw/zinc/95/39/22/562953922.db2.gz	IFBARWPOZCJULW-SFHVURJKSA-N	-1	3	460.600	2.827	3	0		JFAFHM
CN(C)C[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O	ZINC000013471936	562965672	/nfs/dbraw/zinc/96/56/72/562965672.db2.gz	YUAGFRRWRZNRHN-AWEZNQCLSA-N	-1	3	462.446	2.929	1	0		JFAFHM
CCOC(=O)c1ccc(-c2n[n-]c3c2C(=O)c2c-3cccc2NC(=O)NN2CCN(C)CC2)s1	ZINC000013588757	562977808	/nfs/dbraw/zinc/97/78/08/562977808.db2.gz	DTJUDRSFSYHFMO-UHFFFAOYSA-N	-1	3	480.550	2.810	1	0		JFAFHM
CCOC(=O)c1ccc(-c2[n-]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CCN(C)CC2)s1	ZINC000013588757	562977810	/nfs/dbraw/zinc/97/78/10/562977810.db2.gz	DTJUDRSFSYHFMO-UHFFFAOYSA-N	-1	3	480.550	2.810	1	0		JFAFHM
COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1C[C@H](NC(=O)OC(C)C)C(=O)[O-]	ZINC000013911384	563004564	/nfs/dbraw/zinc/00/45/64/563004564.db2.gz	QPZOEIQRDYCGMD-FQEVSTJZSA-N	-1	3	497.552	2.839	1	0		JFAFHM
C[C@@H](Cc1ccccc1)OCCCS(=O)(=O)CCNCCc1ccc([O-])c2[nH]c(=O)sc21	ZINC000026956051	563038043	/nfs/dbraw/zinc/03/80/43/563038043.db2.gz	CPEZPTWGCSCZRH-KRWDZBQOSA-N	-1	3	478.636	2.880	1	0		JFAFHM
CN(CCCS(=O)(=O)CCOCCc1ccccc1)CCc1ccc([O-])c2[nH]c(=O)sc21	ZINC000026970762	563038385	/nfs/dbraw/zinc/03/83/85/563038385.db2.gz	LZPXBYYRSHHZFE-UHFFFAOYSA-N	-1	3	478.636	2.834	1	0		JFAFHM
CCOC(=O)c1sc([N-]c2nc3c(c(N4CCNCC4)n2)CCCN3Cc2cccnc2)nc1C	ZINC000028332373	563059699	/nfs/dbraw/zinc/05/96/99/563059699.db2.gz	QHYVULOKROYMML-UHFFFAOYSA-N	-1	3	494.625	2.919	1	0		JFAFHM
CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028384608	563063161	/nfs/dbraw/zinc/06/31/61/563063161.db2.gz	MIODLJSTSAOWBE-OPHFCASCSA-N	-1	3	499.583	2.881	1	0		JFAFHM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N2CC[C@H](N(C)C)C2)c1	ZINC000028642257	563072777	/nfs/dbraw/zinc/07/27/77/563072777.db2.gz	CYIRKLFDCHLBJQ-FQEVSTJZSA-N	-1	3	491.592	2.766	1	0		JFAFHM
O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)[N-]OCc1ccccc1	ZINC000029469005	563104464	/nfs/dbraw/zinc/10/44/64/563104464.db2.gz	BXUDBBLOALAKRM-JOCHJYFZSA-N	-1	3	466.534	2.722	1	0		JFAFHM
O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)[N-]OCc1ccccc1	ZINC000029469002	563104477	/nfs/dbraw/zinc/10/44/77/563104477.db2.gz	BXUDBBLOALAKRM-QFIPXVFZSA-N	-1	3	466.534	2.722	1	0		JFAFHM
CCOC(=O)C1=C(COCCN2CC(=O)[N-]C2=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	ZINC000029484558	563105512	/nfs/dbraw/zinc/10/55/12/563105512.db2.gz	BYQFMNDBBVIZRH-QGWGWZPUSA-N	-1	3	491.928	2.700	1	0		JFAFHM
CO[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCC(F)(F)F)N([O-])C=O)C(=O)Nc1nccs1	ZINC000038431794	563134467	/nfs/dbraw/zinc/13/44/67/563134467.db2.gz	QLGNVCMFFQTWAL-KBXIAJHMSA-N	-1	3	482.525	2.822	1	0		JFAFHM
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC000043060116	563165640	/nfs/dbraw/zinc/16/56/40/563165640.db2.gz	PUPPQMKIIHTAGP-GFCCVEGCSA-N	-1	3	470.452	2.924	1	0		JFAFHM
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1	ZINC000043060116	563165641	/nfs/dbraw/zinc/16/56/41/563165641.db2.gz	PUPPQMKIIHTAGP-GFCCVEGCSA-N	-1	3	470.452	2.924	1	0		JFAFHM
C[C@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCOCC1	ZINC000045187079	563174305	/nfs/dbraw/zinc/17/43/05/563174305.db2.gz	MIIFIRXHROCCFR-AWEZNQCLSA-N	-1	3	466.365	2.933	1	0		JFAFHM
C[C@@H](NC(=O)c1ccc([O-])c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCOCC1	ZINC000045187082	563174353	/nfs/dbraw/zinc/17/43/53/563174353.db2.gz	MIIFIRXHROCCFR-CQSZACIVSA-N	-1	3	466.365	2.933	1	0		JFAFHM
COc1ccc(CNc2ncnc3c2cc([N-]S(=O)(=O)N(C)C)c(OC)c3CCO)cc1Cl	ZINC000045349283	563191579	/nfs/dbraw/zinc/19/15/79/563191579.db2.gz	GCBJQSZJMUMFEM-UHFFFAOYSA-N	-1	3	495.989	2.666	1	0		JFAFHM
COc1ccc([C@H](CC(=O)[O-])NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC	ZINC000058538188	563206976	/nfs/dbraw/zinc/20/69/76/563206976.db2.gz	XCCYPPSXRJPKCE-FQEVSTJZSA-N	-1	3	469.538	2.791	1	0		JFAFHM
C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc([O-])cc1	ZINC000000726326	562919045	/nfs/dbraw/zinc/91/90/45/562919045.db2.gz	SSBUZJIVVXJQMN-HFZDXXHNSA-N	-1	3	468.617	2.956	1	0		JFAFHM
Cc1cccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1	ZINC000004034929	562931974	/nfs/dbraw/zinc/93/19/74/562931974.db2.gz	YEBLOOMLLXVGIC-QFIPXVFZSA-N	-1	3	450.520	2.933	3	0		JFAFHM
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CCN(C[C@@H]5CCCCO5)CC4)cc3cc-2[n-]1	ZINC000013833437	563000469	/nfs/dbraw/zinc/00/04/69/563000469.db2.gz	UBHJOFFKKNLEFI-FQEVSTJZSA-N	-1	3	492.584	2.609	1	0		JFAFHM
O=C(NCCCOc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1)N1CCN(CCc2ccccc2)CC1	ZINC000013833410	563000506	/nfs/dbraw/zinc/00/05/06/563000506.db2.gz	BXDCTRZFCCHJDZ-UHFFFAOYSA-N	-1	3	474.565	2.743	1	0		JFAFHM
COc1ccc([C@H](NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)NC2CCCCC2)cc1	ZINC000027106866	563040353	/nfs/dbraw/zinc/04/03/53/563040353.db2.gz	XFTWEVMSQCRDSF-GOTSBHOMSA-N	-1	3	491.610	2.586	1	0		JFAFHM
CC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028368799	563062235	/nfs/dbraw/zinc/06/22/35/563062235.db2.gz	CZTCFLOZMGJZDN-WTIAFYNJSA-N	-1	3	485.556	2.635	1	0		JFAFHM
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2)cc1)C(=O)[O-]	ZINC000028386842	563063295	/nfs/dbraw/zinc/06/32/95/563063295.db2.gz	QCBSJSKPRBMUCG-NMVJMZGASA-N	-1	3	481.593	2.742	1	0		JFAFHM
CS(=O)(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1	ZINC000028897186	563085818	/nfs/dbraw/zinc/08/58/18/563085818.db2.gz	FFKXZNOWMXYFDQ-UHFFFAOYSA-N	-1	3	466.544	2.866	1	0		JFAFHM
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@H]3CCCN(C)C3)cc2)nc1	ZINC000040421783	563141645	/nfs/dbraw/zinc/14/16/45/563141645.db2.gz	RBEUBPYHUQPKDJ-SFHVURJKSA-N	-1	3	463.581	2.818	1	0		JFAFHM
COc1cc([O-])c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2	ZINC000003942966	562930396	/nfs/dbraw/zinc/93/03/96/562930396.db2.gz	RZFUCGFMXHGYFN-ZDUSSCGKSA-N	-1	3	466.585	2.783	1	0		JFAFHM
NS(=O)(=O)c1ccc(Nc2ccnc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1	ZINC000013835320	563001334	/nfs/dbraw/zinc/00/13/34/563001334.db2.gz	BYXYWDVAUCLHPP-UHFFFAOYSA-N	-1	3	459.356	2.815	1	0		JFAFHM
C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1	ZINC000013864141	563003780	/nfs/dbraw/zinc/00/37/80/563003780.db2.gz	GINBTQGVSPUJLE-ZDUSSCGKSA-N	-1	3	450.973	2.771	1	0		JFAFHM
COc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(C)cc4)CC2)[n-]c3=O)cc1	ZINC000015941222	563012524	/nfs/dbraw/zinc/01/25/24/563012524.db2.gz	DUCJHHCLGRKORR-UHFFFAOYSA-N	-1	3	494.577	2.861	1	0		JFAFHM
CC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028368806	563062233	/nfs/dbraw/zinc/06/22/33/563062233.db2.gz	CZTCFLOZMGJZDN-OIBXWCBGSA-N	-1	3	485.556	2.635	1	0		JFAFHM
CC(C)(C)c1nc(N2CCN(CCCCn3cc(Cl)c(=O)[n-]c3=O)CC2)cc(C(F)(F)F)n1	ZINC000028567691	563069852	/nfs/dbraw/zinc/06/98/52/563069852.db2.gz	BZVWETBNKDFSQG-UHFFFAOYSA-N	-1	3	488.942	2.899	1	0		JFAFHM
CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(OC)n(Cc3ccc([O-])c(Br)c3)c2C1=O	ZINC000028758527	563077939	/nfs/dbraw/zinc/07/79/39/563077939.db2.gz	HXXXHGQBKJIVJI-KGLIPLIRSA-N	-1	3	460.332	2.981	1	0		JFAFHM
NS(=O)(=O)[N-][C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1	ZINC000028826030	563082346	/nfs/dbraw/zinc/08/23/46/563082346.db2.gz	XXYMZHZFGQPVFH-POTDNYQPSA-N	-1	3	498.601	2.892	1	0		JFAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)CCCC(=O)[O-])C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12	ZINC000034656421	563114407	/nfs/dbraw/zinc/11/44/07/563114407.db2.gz	HSTPOJHZCHGIPA-FGZHOGPDSA-N	-1	3	472.630	2.898	1	0		JFAFHM
Cc1nn(-c2ncccc2[N-]S(C)(=O)=O)cc1CN1CCC2(CC1)OCc1ccccc12	ZINC000040395514	563139166	/nfs/dbraw/zinc/13/91/66/563139166.db2.gz	BFKKMWFRIGZMNC-UHFFFAOYSA-N	-1	3	453.568	2.969	1	0		JFAFHM
CNC(=O)c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	ZINC000045351722	563191912	/nfs/dbraw/zinc/19/19/12/563191912.db2.gz	MRLVEBYZUBUEBU-KGXGESDWSA-N	-1	3	457.936	2.596	1	0		JFAFHM
COc1ccccc1NC(=O)[N-]c1snnc1C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000033436090	524617761	/nfs/dbraw/zinc/61/77/61/524617761.db2.gz	JORQEADSHGXBEM-UONOGXRCSA-N	-1	3	466.523	2.612	2	0		JFAFHM
COc1cc([O-])c2c(c1C)C(=O)O[C@H](CO)CC(=S)N[C@H](c1nc(C)no1)CSC2	ZINC000003948736	562930599	/nfs/dbraw/zinc/93/05/99/562930599.db2.gz	DELYZRLCRAHIHW-AAEUAGOBSA-N	-1	3	453.542	2.625	1	0		JFAFHM
Cc1cccc(NC(=O)[C@H]([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1	ZINC000004034928	562931953	/nfs/dbraw/zinc/93/19/53/562931953.db2.gz	YEBLOOMLLXVGIC-JOCHJYFZSA-N	-1	3	450.520	2.933	3	0		JFAFHM
CN(C)C[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O	ZINC000013471937	562965666	/nfs/dbraw/zinc/96/56/66/562965666.db2.gz	YUAGFRRWRZNRHN-CQSZACIVSA-N	-1	3	462.446	2.929	1	0		JFAFHM
CCCn1c2[n-]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)nc2c(=O)n(CCC)c1=O	ZINC000013559763	562975089	/nfs/dbraw/zinc/97/50/89/562975089.db2.gz	SEXQZYNPMPTFLK-UHFFFAOYSA-N	-1	3	470.461	2.518	1	0		JFAFHM
CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(-c3nnn[n-]3)c2)C1=O	ZINC000013734852	562985768	/nfs/dbraw/zinc/98/57/68/562985768.db2.gz	CAXKLUBUODFNJX-QFIPXVFZSA-N	-1	3	452.478	2.828	1	0		JFAFHM
CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(-c3nn[n-]n3)c2)C1=O	ZINC000013734852	562985770	/nfs/dbraw/zinc/98/57/70/562985770.db2.gz	CAXKLUBUODFNJX-QFIPXVFZSA-N	-1	3	452.478	2.828	1	0		JFAFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(C[NH3+])c4)c3[O-])nc2c1	ZINC000014957064	563007922	/nfs/dbraw/zinc/00/79/22/563007922.db2.gz	WKBNDTZOSOKKIY-KRWDZBQOSA-N	-1	3	473.489	2.988	1	0		JFAFHM
C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc([O-])cc1	ZINC000019361414	563014902	/nfs/dbraw/zinc/01/49/02/563014902.db2.gz	SSBUZJIVVXJQMN-LVXARBLLSA-N	-1	3	468.617	2.956	1	0		JFAFHM
COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3[nH]c(=O)sc32)cc1	ZINC000026965076	563038179	/nfs/dbraw/zinc/03/81/79/563038179.db2.gz	YVWPYXQZEUKNGI-UHFFFAOYSA-N	-1	3	494.635	2.500	1	0		JFAFHM
CC(C)c1csc(CCc2ccn3c(=O)c(C=Cc4nnn[n-]4)c(N4CCC[C@@H](O)C4)nc3c2)n1	ZINC000027546672	563045780	/nfs/dbraw/zinc/04/57/80/563045780.db2.gz	QCTPRKSVANENLX-DKRLNXSXSA-N	-1	3	492.609	2.704	1	0		JFAFHM
CC(C)c1csc(CCc2ccn3c(=O)c(C=Cc4nn[n-]n4)c(N4CCC[C@@H](O)C4)nc3c2)n1	ZINC000027546672	563045783	/nfs/dbraw/zinc/04/57/83/563045783.db2.gz	QCTPRKSVANENLX-DKRLNXSXSA-N	-1	3	492.609	2.704	1	0		JFAFHM
CCC1(CC)C(=O)N(c2oc(=O)n(Cc3ccccc3)c2[O-])[C@H]1S(=O)(=O)c1ccccc1	ZINC000028469258	563065190	/nfs/dbraw/zinc/06/51/90/563065190.db2.gz	OWWLGACMVPSQJF-CTNGQTDRSA-N	-1	3	456.520	2.940	1	0		JFAFHM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N(C)CCN(C)C)c1	ZINC000028642091	563072837	/nfs/dbraw/zinc/07/28/37/563072837.db2.gz	AFCMDDRJDJOMFB-UHFFFAOYSA-N	-1	3	479.581	2.623	1	0		JFAFHM
CCCCOC(=O)N[C@@H](CNC(=O)C1CCC2(CC1)CCN(c1ccncc1)CC2)C(=O)[O-]	ZINC000028755703	563077663	/nfs/dbraw/zinc/07/76/63/563077663.db2.gz	MBNNZQMWRRSBHP-FQEVSTJZSA-N	-1	3	460.575	2.954	1	0		JFAFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(C[NH3+])ccc4O)c3[O-])nc2c1	ZINC000034249645	563112720	/nfs/dbraw/zinc/11/27/20/563112720.db2.gz	TYHGJVDXHMXVKT-CQSZACIVSA-N	-1	3	489.488	2.694	1	0		JFAFHM
C[C@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc([O-])cc1	ZINC000045201569	563178338	/nfs/dbraw/zinc/17/83/38/563178338.db2.gz	SSBUZJIVVXJQMN-RLWLMLJZSA-N	-1	3	468.617	2.956	1	0		JFAFHM
COc1cc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc(OC)c1[O-]	ZINC000045253162	563182082	/nfs/dbraw/zinc/18/20/82/563182082.db2.gz	UWALXXDIVYDBPB-UHFFFAOYSA-N	-1	3	468.510	2.800	1	0		JFAFHM
CS(=O)(=O)Nc1ccc(CCC(=O)[N-]N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	ZINC000045387371	563194652	/nfs/dbraw/zinc/19/46/52/563194652.db2.gz	POQGXFBIGGEZEM-UHFFFAOYSA-N	-1	3	456.307	2.625	1	0		JFAFHM
O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(CC5CCCCC5)CC4)cc3cc-2[n-]1	ZINC000053151282	563205089	/nfs/dbraw/zinc/20/50/89/563205089.db2.gz	FPLICEBMVDOYMA-UHFFFAOYSA-N	-1	3	487.626	2.701	1	0		JFAFHM
CC(C)CC1=C([O-])N(COC(=O)[C@H](C)c2ccc(C(=O)c3ccccc3)cc2)S(=O)(=O)N1C	ZINC000058649912	563208604	/nfs/dbraw/zinc/20/86/04/563208604.db2.gz	BJQYSWZBPHXPEV-UTKZUKDTSA-N	-1	3	472.563	2.955	1	0		JFAFHM
Cc1ccc(N2CCN(C(=O)C[N-]S(=O)(=O)c3ccc(Br)s3)C[C@@H]2C)cc1	ZINC000004057109	562932116	/nfs/dbraw/zinc/93/21/16/562932116.db2.gz	XHRHHHXIEIWKNQ-AWEZNQCLSA-N	-1	3	472.430	2.835	3	0		JFAFHM
Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)[N-]C2=O)CCCC1	ZINC000004128232	562932532	/nfs/dbraw/zinc/93/25/32/562932532.db2.gz	XMJPLWUWYDDWTH-SFHVURJKSA-N	-1	3	452.511	2.775	3	0		JFAFHM
CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013736763	562985972	/nfs/dbraw/zinc/98/59/72/562985972.db2.gz	WUAPPFLHASLIBW-UHFFFAOYSA-N	-1	3	482.548	2.744	1	0		JFAFHM
CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013736763	562985974	/nfs/dbraw/zinc/98/59/74/562985974.db2.gz	WUAPPFLHASLIBW-UHFFFAOYSA-N	-1	3	482.548	2.744	1	0		JFAFHM
CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CNCCS(C)(=O)=O)cc1	ZINC000014974858	563010121	/nfs/dbraw/zinc/01/01/21/563010121.db2.gz	HBZAMKDPZGODPV-UHFFFAOYSA-N	-1	3	493.969	2.957	1	0		JFAFHM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2CN2CCN(CC(=O)[O-])CC2)cc1	ZINC000028339549	563060328	/nfs/dbraw/zinc/06/03/28/563060328.db2.gz	AUNZHLFQXIZEJK-HSZRJFAPSA-N	-1	3	493.608	2.875	1	0		JFAFHM
O=C1[N-]C(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3c[nH]c(=O)c(Cl)c3)cc2)N1	ZINC000034662589	563114513	/nfs/dbraw/zinc/11/45/13/563114513.db2.gz	HAVNLPXQZUUFQA-QHCPKHFHSA-N	-1	3	466.856	2.525	1	0		JFAFHM
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@@H]3CCCN(C)C3)cc2)nc1	ZINC000040421781	563141690	/nfs/dbraw/zinc/14/16/90/563141690.db2.gz	RBEUBPYHUQPKDJ-GOSISDBHSA-N	-1	3	463.581	2.818	1	0		JFAFHM
O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCc1ccc(F)cc1)ccc2[O-]	ZINC000040475216	563144392	/nfs/dbraw/zinc/14/43/92/563144392.db2.gz	FZHNISCTDJPVAG-UHFFFAOYSA-N	-1	3	482.599	2.631	1	0		JFAFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc5cn(C)nc5c4)cc3)NC(=O)[N-]C1=O)C2	ZINC000058583238	563207911	/nfs/dbraw/zinc/20/79/11/563207911.db2.gz	ILWKYNOKRNHWCN-MHZLTWQESA-N	-1	3	481.512	2.940	1	0		JFAFHM
CCCc1c(COc2ccc(Cc3nnn(CCCc4nnn[n-]4)n3)cc2)ccc(C(C)=O)c1O	ZINC000003922897	562929923	/nfs/dbraw/zinc/92/99/23/562929923.db2.gz	KCCHISJMJCXWDF-UHFFFAOYSA-N	-1	3	476.541	2.850	1	0		JFAFHM
CCCc1c(COc2ccc(Cc3nnn(CCCc4nn[n-]n4)n3)cc2)ccc(C(C)=O)c1O	ZINC000003922897	562929925	/nfs/dbraw/zinc/92/99/25/562929925.db2.gz	KCCHISJMJCXWDF-UHFFFAOYSA-N	-1	3	476.541	2.850	1	0		JFAFHM
O=C(O[C@@H]1C[C@@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CSC(=O)c1ccccc1)c1ccccc1	ZINC000004804356	562933772	/nfs/dbraw/zinc/93/37/72/562933772.db2.gz	AFUDIJVTABHLBY-QRVBRYPASA-N	-1	3	470.478	2.762	1	0		JFAFHM
CCc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NC[C@H]4CCCO4)c([O-])c3c2)cc1	ZINC000006181200	562936946	/nfs/dbraw/zinc/93/69/46/562936946.db2.gz	KARWPORGGGNNIJ-GOSISDBHSA-N	-1	3	469.563	2.824	1	0		JFAFHM
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028384614	563063229	/nfs/dbraw/zinc/06/32/29/563063229.db2.gz	MIODLJSTSAOWBE-JHMXWDHMSA-N	-1	3	499.583	2.881	1	0		JFAFHM
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2)cc1)C(=O)[O-]	ZINC000028386837	563063283	/nfs/dbraw/zinc/06/32/83/563063283.db2.gz	QCBSJSKPRBMUCG-UMXIMWEHSA-N	-1	3	481.593	2.742	1	0		JFAFHM
CN[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@H](C)/C=C(\C)C(=O)[O-])C(C)(C)C	ZINC000040393345	563138341	/nfs/dbraw/zinc/13/83/41/563138341.db2.gz	RAVRDCYDHPCVIG-NUZLOGNVSA-N	-1	3	470.614	2.718	1	0		JFAFHM
CN(Cc1ccc(-c2nnn[n-]2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1	ZINC000040952134	563159855	/nfs/dbraw/zinc/15/98/55/563159855.db2.gz	AKBYZCKEGIWISE-UHFFFAOYSA-N	-1	3	480.532	2.653	1	0		JFAFHM
CN(Cc1ccc(-c2nn[n-]n2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1	ZINC000040952134	563159857	/nfs/dbraw/zinc/15/98/57/563159857.db2.gz	AKBYZCKEGIWISE-UHFFFAOYSA-N	-1	3	480.532	2.653	1	0		JFAFHM
CN(C)C(=O)c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	ZINC000045387787	563194687	/nfs/dbraw/zinc/19/46/87/563194687.db2.gz	YVFKLOGRKAMHKF-HQPKTYMTSA-N	-1	3	471.963	2.938	1	0	in-vitro	JFAFHM
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cnc5c(ccn5C)c4)cc3)NC(=O)[N-]C1=O)C2	ZINC000058583539	563207955	/nfs/dbraw/zinc/20/79/55/563207955.db2.gz	PAQYCNQIRSCTLV-MHZLTWQESA-N	-1	3	481.512	2.940	1	0		JFAFHM
CCCCc1nn(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000001555167	562921402	/nfs/dbraw/zinc/92/14/02/562921402.db2.gz	OAFUQLPTEOVNTI-UHFFFAOYSA-N	-1	3	461.526	2.846	1	0		JFAFHM
CCCCc1nn(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000001555167	562921403	/nfs/dbraw/zinc/92/14/03/562921403.db2.gz	OAFUQLPTEOVNTI-UHFFFAOYSA-N	-1	3	461.526	2.846	1	0		JFAFHM
CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000003789987	562928127	/nfs/dbraw/zinc/92/81/27/562928127.db2.gz	JWZFQYXAQWGIJA-UHFFFAOYSA-N	-1	3	454.575	2.937	1	0		JFAFHM
C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2	ZINC000012565162	562960685	/nfs/dbraw/zinc/96/06/85/562960685.db2.gz	IUSKCTDEPHZSBB-SNVBAGLBSA-N	-1	3	475.306	2.571	3	0		JFAFHM
CCc1cc(Nc2cc(=O)n(CCCC[N-]S(=O)(=O)c3cccs3)c(=O)[nH]2)ccc1C	ZINC000013674996	562983153	/nfs/dbraw/zinc/98/31/53/562983153.db2.gz	AZLWFGCESPITIT-UHFFFAOYSA-N	-1	3	462.597	2.971	1	0		JFAFHM
CCCc1c(COc2ccc(-c3nnn(CCCc4nnn[n-]4)n3)cc2)ccc(C(C)=O)c1O	ZINC000013824185	562998153	/nfs/dbraw/zinc/99/81/53/562998153.db2.gz	BQTKCBGDIKMGCJ-UHFFFAOYSA-N	-1	3	462.514	2.926	1	0		JFAFHM
CCCc1c(COc2ccc(-c3nnn(CCCc4nn[n-]n4)n3)cc2)ccc(C(C)=O)c1O	ZINC000013824185	562998154	/nfs/dbraw/zinc/99/81/54/562998154.db2.gz	BQTKCBGDIKMGCJ-UHFFFAOYSA-N	-1	3	462.514	2.926	1	0		JFAFHM
CCCCc1nn([C@H](C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832680	562999874	/nfs/dbraw/zinc/99/98/74/562999874.db2.gz	LWSXBIHXAZTDKP-MRXNPFEDSA-N	-1	3	460.542	2.590	1	0		JFAFHM
CCCCc1nn([C@H](C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832680	562999875	/nfs/dbraw/zinc/99/98/75/562999875.db2.gz	LWSXBIHXAZTDKP-MRXNPFEDSA-N	-1	3	460.542	2.590	1	0		JFAFHM
O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CCN(C[C@H]5CCCCO5)CC4)cc3cc-2[n-]1	ZINC000013833438	563000413	/nfs/dbraw/zinc/00/04/13/563000413.db2.gz	UBHJOFFKKNLEFI-HXUWFJFHSA-N	-1	3	492.584	2.609	1	0		JFAFHM
CN(CCc1ccc([O-])c2[nH]c(=O)sc21)CCN(C)C(=O)CCOCCc1ccccc1	ZINC000026965219	563038199	/nfs/dbraw/zinc/03/81/99/563038199.db2.gz	XQAMTRGICPPPJO-UHFFFAOYSA-N	-1	3	457.596	2.877	1	0		JFAFHM
CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(-c3nnn[n-]3)cc2)C1=O	ZINC000027852667	563051958	/nfs/dbraw/zinc/05/19/58/563051958.db2.gz	GVGOUHQRBZLPRH-JOCHJYFZSA-N	-1	3	452.478	2.828	1	0		JFAFHM
CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1=O	ZINC000027852667	563051959	/nfs/dbraw/zinc/05/19/59/563051959.db2.gz	GVGOUHQRBZLPRH-JOCHJYFZSA-N	-1	3	452.478	2.828	1	0		JFAFHM
CC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028368785	563062209	/nfs/dbraw/zinc/06/22/09/563062209.db2.gz	CZTCFLOZMGJZDN-AJSBUHFISA-N	-1	3	485.556	2.635	1	0		JFAFHM
CCC1(CC)C(=O)N(c2oc(=O)n(Cc3ccccc3)c2[O-])[C@H]1S(=O)(=O)c1ccccc1	ZINC000028469264	563065263	/nfs/dbraw/zinc/06/52/63/563065263.db2.gz	OWWLGACMVPSQJF-FPOVZHCZSA-N	-1	3	456.520	2.940	1	0		JFAFHM
Cc1c(=O)c2ccccc2[n-]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccn1	ZINC000028979740	563090404	/nfs/dbraw/zinc/09/04/04/563090404.db2.gz	HESGOKFAHFGOJV-QHCPKHFHSA-N	-1	3	482.540	2.501	1	0		JFAFHM
CC(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1[O-])c1cccc(F)c1	ZINC000029037894	563090652	/nfs/dbraw/zinc/09/06/52/563090652.db2.gz	PASCQQQYSMLKAC-QGZVFWFLSA-N	-1	3	461.519	2.687	1	0		JFAFHM
CC(C)CNC(=O)CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCC(C)C	ZINC000040913809	563155049	/nfs/dbraw/zinc/15/50/49/563155049.db2.gz	SAWRQLQIDSYVIJ-MRXNPFEDSA-N	-1	3	466.431	2.965	1	0		JFAFHM
Cc1cc(NC(=O)NCCN2CCC([N-]S(=O)(=O)c3ccccc3F)CC2)c2ccccc2n1	ZINC000045322471	563188535	/nfs/dbraw/zinc/18/85/35/563188535.db2.gz	AZQYKCZBPJNETB-UHFFFAOYSA-N	-1	3	485.585	2.669	1	0		JFAFHM
CN1CCOc2cc(S(=O)(=O)[N-]c3ccc4c(c3)CCN(Cc3cc[nH]n3)CC4)ccc21	ZINC000049089334	563201866	/nfs/dbraw/zinc/20/18/66/563201866.db2.gz	ZYVXMBZAPDQCJH-UHFFFAOYSA-N	-1	3	453.568	2.640	1	0		JFAFHM
CC(=O)CC(=O)[N-]n1c(=O)c2cc(I)ccc2nc1-c1cccs1	ZINC000001663596	562923227	/nfs/dbraw/zinc/92/32/27/562923227.db2.gz	JZKVQELXNJUCSY-UHFFFAOYSA-N	-1	3	453.261	2.779	1	0		JFAFHM
O=C(NC[C@H]1CCCO1)c1cnc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1[O-]	ZINC000008595096	562943719	/nfs/dbraw/zinc/94/37/19/562943719.db2.gz	QSAJEFCOZKMCTQ-CYBMUJFWSA-N	-1	3	463.462	2.516	1	0		JFAFHM
O=C(NC[C@@H]1CCCO1)c1cnc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1[O-]	ZINC000008595094	562943743	/nfs/dbraw/zinc/94/37/43/562943743.db2.gz	QSAJEFCOZKMCTQ-ZDUSSCGKSA-N	-1	3	463.462	2.516	1	0		JFAFHM
COc1cc([O-])c2c(c1C)C(=O)OCCCCC(=S)N[C@H](c1nc(CO)no1)CSC2	ZINC000013559816	562975137	/nfs/dbraw/zinc/97/51/37/562975137.db2.gz	MAFLJNTVNQLEPD-ZDUSSCGKSA-N	-1	3	467.569	2.817	1	0		JFAFHM
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[C@H](C(=O)[O-])c3ccccc32)CC1	ZINC000026402557	563027642	/nfs/dbraw/zinc/02/76/42/563027642.db2.gz	VJGZRYWLOZRMPE-JTHBVZDNSA-N	-1	3	493.604	2.558	1	0		JFAFHM
CNC(=O)c1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1	ZINC000026828885	563036190	/nfs/dbraw/zinc/03/61/90/563036190.db2.gz	OFJBFKQSUVELST-QPPBQGQZSA-N	-1	3	483.590	2.730	1	0		JFAFHM
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)[C@@H](C)OC)C(C)(C)c1ccccc1	ZINC000028367707	563062122	/nfs/dbraw/zinc/06/21/22/563062122.db2.gz	AEVAFENWZXZTAS-MZDRXIOOSA-N	-1	3	475.630	2.586	1	0		JFAFHM
Cn1cnc(S(=O)(=O)[N-][C@@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1	ZINC000028821884	563080867	/nfs/dbraw/zinc/08/08/67/563080867.db2.gz	KCQYCWYGGYWFMJ-OAQYLSRUSA-N	-1	3	462.579	2.730	1	0		JFAFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(C[NH3+])ccc4O)c3[O-])nc2c1	ZINC000034249647	563112707	/nfs/dbraw/zinc/11/27/07/563112707.db2.gz	TYHGJVDXHMXVKT-AWEZNQCLSA-N	-1	3	489.488	2.694	1	0		JFAFHM
C[C@@H](N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O	ZINC000040619793	563146918	/nfs/dbraw/zinc/14/69/18/563146918.db2.gz	MWQYKBWDPLRJJV-UZUQRXQVSA-N	-1	3	481.560	2.845	1	0		JFAFHM
O=c1cc(CNC=C2C(=O)[N-]C(=O)c3ccc(I)cc32)ccn1-c1ccccc1	ZINC000040950337	563159394	/nfs/dbraw/zinc/15/93/94/563159394.db2.gz	XZALDXWNIBEFGZ-UYRXBGFRSA-N	-1	3	497.292	2.843	1	0		JFAFHM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N(C)[C@H]2CCN(C)C2)c1	ZINC000028642570	563072949	/nfs/dbraw/zinc/07/29/49/563072949.db2.gz	CCKNGITYOWMMON-FQEVSTJZSA-N	-1	3	491.592	2.766	1	0		JFAFHM
CC=Cc1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1O	ZINC000029053100	563093146	/nfs/dbraw/zinc/09/31/46/563093146.db2.gz	XBMLZAMAPUAXSS-AATRIKPKSA-N	-1	3	494.595	2.566	1	0		JFAFHM
CC(C)C[C@H](CN([O-])C=O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O	ZINC000029217435	563098760	/nfs/dbraw/zinc/09/87/60/563098760.db2.gz	IZYWROOEWSDARX-IRLDBZIGSA-N	-1	3	456.587	2.869	1	0		JFAFHM
CC(C)CNC(=O)CC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCC(C)C	ZINC000040913807	563155045	/nfs/dbraw/zinc/15/50/45/563155045.db2.gz	SAWRQLQIDSYVIJ-INIZCTEOSA-N	-1	3	466.431	2.965	1	0		JFAFHM
O=c1cc(CNC=C2C(=O)[N-]C(=O)c3ccc(I)cc32)[nH]cc1-c1ccoc1	ZINC000042889430	563163483	/nfs/dbraw/zinc/16/34/83/563163483.db2.gz	GRHBWBKPNDESBC-IUXPMGMMSA-N	-1	3	487.253	2.640	1	0		JFAFHM
COc1ccc([C@@H](NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1	ZINC000059938444	563209412	/nfs/dbraw/zinc/20/94/12/563209412.db2.gz	VSXPKEAEKKFCQL-XZOQPEGZSA-N	-1	3	485.562	2.775	1	0		JFAFHM
COc1ccc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1OC	ZINC000008598174	562944933	/nfs/dbraw/zinc/94/49/33/562944933.db2.gz	HOBYNLPROZLTPZ-QGZVFWFLSA-N	-1	3	450.542	2.650	1	0		JFAFHM
COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1	ZINC000009467666	562956269	/nfs/dbraw/zinc/95/62/69/562956269.db2.gz	KKWMKNOWBWQMAL-UHFFFAOYSA-N	-1	3	486.550	2.608	3	0		JFAFHM
CC(C)Cn1c2cn(Cc3ccc([O-])c(I)c3)cc2c(=O)n(C)c1=O	ZINC000013603274	562978562	/nfs/dbraw/zinc/97/85/62/562978562.db2.gz	RZYHQWDKWCNHHX-UHFFFAOYSA-N	-1	3	453.280	2.516	1	0		JFAFHM
CCCCc1nc2ccn(CC(N)=O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013736760	562985979	/nfs/dbraw/zinc/98/59/79/562985979.db2.gz	XMZLTEXZGOCLFC-UHFFFAOYSA-N	-1	3	482.548	2.921	1	0		JFAFHM
CCCCc1nc2ccn(CC(N)=O)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013736760	562985981	/nfs/dbraw/zinc/98/59/81/562985981.db2.gz	XMZLTEXZGOCLFC-UHFFFAOYSA-N	-1	3	482.548	2.921	1	0		JFAFHM
CCCCc1nn([C@@H](C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832679	562999820	/nfs/dbraw/zinc/99/98/20/562999820.db2.gz	LWSXBIHXAZTDKP-INIZCTEOSA-N	-1	3	460.542	2.590	1	0		JFAFHM
CCCCc1nn([C@@H](C)C(=O)NC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832679	562999821	/nfs/dbraw/zinc/99/98/21/562999821.db2.gz	LWSXBIHXAZTDKP-INIZCTEOSA-N	-1	3	460.542	2.590	1	0		JFAFHM
NS(=O)(=O)c1ccc([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1	ZINC000013835317	563001304	/nfs/dbraw/zinc/00/13/04/563001304.db2.gz	BBUJGHLDMDFWOJ-UHFFFAOYSA-N	-1	3	492.163	2.886	1	0		JFAFHM
C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc([O-])cc1	ZINC000022796733	563017141	/nfs/dbraw/zinc/01/71/41/563017141.db2.gz	SSBUZJIVVXJQMN-QFQXNSOFSA-N	-1	3	468.617	2.956	1	0		JFAFHM
CC(C)c1csc(CCc2ccn3c(=O)c(C=Cc4nnn[n-]4)c(N4CCC[C@H](O)C4)nc3c2)n1	ZINC000027546674	563045820	/nfs/dbraw/zinc/04/58/20/563045820.db2.gz	QCTPRKSVANENLX-LXXRFIIISA-N	-1	3	492.609	2.704	1	0		JFAFHM
CC(C)c1csc(CCc2ccn3c(=O)c(C=Cc4nn[n-]n4)c(N4CCC[C@H](O)C4)nc3c2)n1	ZINC000027546674	563045821	/nfs/dbraw/zinc/04/58/21/563045821.db2.gz	QCTPRKSVANENLX-LXXRFIIISA-N	-1	3	492.609	2.704	1	0		JFAFHM
COc1ccc(S(=O)(=O)[N-]c2cccc(I)c2)cc1N1CCNCC1	ZINC000027651991	563048701	/nfs/dbraw/zinc/04/87/01/563048701.db2.gz	XFOAQCHLYUCNSR-UHFFFAOYSA-N	-1	3	473.336	2.510	1	0		JFAFHM
CC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028368792	563062237	/nfs/dbraw/zinc/06/22/37/563062237.db2.gz	CZTCFLOZMGJZDN-VJBMBRPKSA-N	-1	3	485.556	2.635	1	0		JFAFHM
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)[O-]	ZINC000028384599	563063057	/nfs/dbraw/zinc/06/30/57/563063057.db2.gz	MIODLJSTSAOWBE-GRYUFTJMSA-N	-1	3	499.583	2.881	1	0		JFAFHM
CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C2CCCCC2)cc1)C(=O)[O-]	ZINC000028386899	563063342	/nfs/dbraw/zinc/06/33/42/563063342.db2.gz	QQMPCIKPHGIUMA-FDFHNCONSA-N	-1	3	459.587	2.689	1	0		JFAFHM
COc1ccc([N-]S(=O)(=O)c2cccc(I)c2)cc1N1CCNCC1	ZINC000028457580	563064277	/nfs/dbraw/zinc/06/42/77/563064277.db2.gz	RAVLHYAEBDDJHM-UHFFFAOYSA-N	-1	3	473.336	2.510	1	0		JFAFHM
CCOC(=O)C1=C(COCCN2CC(=O)[N-]C2=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	ZINC000029484560	563105516	/nfs/dbraw/zinc/10/55/16/563105516.db2.gz	BYQFMNDBBVIZRH-ABDBUPHLSA-N	-1	3	491.928	2.700	1	0		JFAFHM
Nc1cc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCNCC4)c(Cl)c32)c(F)cc1F	ZINC000029557365	563106710	/nfs/dbraw/zinc/10/67/10/563106710.db2.gz	VXHULUWRKUZHFN-UHFFFAOYSA-N	-1	3	452.820	2.751	1	0		JFAFHM
C[C@H](CO)Nc1cc([N-]S(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1	ZINC000038941799	563135786	/nfs/dbraw/zinc/13/57/86/563135786.db2.gz	RGVHAQJTGULLAX-LLVKDONJSA-N	-1	3	461.972	2.717	1	0		JFAFHM
O=C(Cn1nnc([N-]C(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F	ZINC000043118559	563167188	/nfs/dbraw/zinc/16/71/88/563167188.db2.gz	WDQYHPMZCRLJPH-UHFFFAOYSA-N	-1	3	473.877	2.569	1	0		JFAFHM
Cc1cc(O)c2c(c1)[C@@H](C[C@H]1OC[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]1O)c1cccc([O-])c1C2=O	ZINC000044418002	563172706	/nfs/dbraw/zinc/17/27/06/563172706.db2.gz	HQLGEJWTJQYJJK-XIHILNEPSA-N	-1	3	490.508	2.819	1	0		JFAFHM
Cc1ccc(Cc2cnc(NCCSCc3ccc(CN4CCOCC4)o3)[n-]c2=O)cn1	ZINC000045187635	563174491	/nfs/dbraw/zinc/17/44/91/563174491.db2.gz	HBEKXJWBGFYOJZ-UHFFFAOYSA-N	-1	3	455.584	2.835	1	0		JFAFHM
[O-]c1cncc(-c2nc3c(ncn3C3CCN(Cc4ccc(F)nc4)CC3)c(N3CCOCC3)n2)c1	ZINC000045352018	563191930	/nfs/dbraw/zinc/19/19/30/563191930.db2.gz	XRNPOAWCERFOHE-UHFFFAOYSA-N	-1	3	490.543	2.802	1	0		JFAFHM
CCC(CC)CN1CCN(S(=O)(=O)CCCOc2ccc3[nH]c4nc(=O)[n-]c-4cc3c2)CC1	ZINC000053151283	563205091	/nfs/dbraw/zinc/20/50/91/563205091.db2.gz	RNLHXGYNSKVGGO-UHFFFAOYSA-N	-1	3	475.615	2.557	1	0		JFAFHM
CNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4cc(N)c(F)cc4F)c3c2Cl)C1	ZINC000001485363	562920168	/nfs/dbraw/zinc/92/01/68/562920168.db2.gz	UBMQUKDOSUSIDP-UHFFFAOYSA-N	-1	3	452.820	2.750	1	0		JFAFHM
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1ccc(S(C)(=O)=O)cc1	ZINC000013588294	562977513	/nfs/dbraw/zinc/97/75/13/562977513.db2.gz	LKBISSMUJCUZTF-WIYYLYMNSA-N	-1	3	466.600	2.848	1	0		JFAFHM
CCOC(=O)c1ccc(-c2n[n-]c3c2C(=O)c2c-3cccc2NC(=O)NN2CCOCC2)s1	ZINC000013588755	562977755	/nfs/dbraw/zinc/97/77/55/562977755.db2.gz	BJIZTMRDGJUQEG-UHFFFAOYSA-N	-1	3	467.507	2.895	1	0		JFAFHM
CCOC(=O)c1ccc(-c2[n-]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CCOCC2)s1	ZINC000013588755	562977756	/nfs/dbraw/zinc/97/77/56/562977756.db2.gz	BJIZTMRDGJUQEG-UHFFFAOYSA-N	-1	3	467.507	2.895	1	0		JFAFHM
COc1ccc([N-]S(=O)(=O)c2cccc(I)c2)cc1N1CCN(C)CC1	ZINC000013782731	562992754	/nfs/dbraw/zinc/99/27/54/562992754.db2.gz	SCIAZBXOVPXAAS-UHFFFAOYSA-N	-1	3	487.363	2.852	1	0		JFAFHM
CCc1c(COc2ccc(CCc3nnn(CCCc4nnn[n-]4)n3)cc2)ccc(C(C)=O)c1O	ZINC000013824197	562998111	/nfs/dbraw/zinc/99/81/11/562998111.db2.gz	GWDFJKLTMLWEKJ-UHFFFAOYSA-N	-1	3	476.541	2.654	1	0		JFAFHM
CCc1c(COc2ccc(CCc3nnn(CCCc4nn[n-]n4)n3)cc2)ccc(C(C)=O)c1O	ZINC000013824197	562998113	/nfs/dbraw/zinc/99/81/13/562998113.db2.gz	GWDFJKLTMLWEKJ-UHFFFAOYSA-N	-1	3	476.541	2.654	1	0		JFAFHM
CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000015952233	563012651	/nfs/dbraw/zinc/01/26/51/563012651.db2.gz	WYBPWTMBVBHLCF-UHFFFAOYSA-N	-1	3	485.541	2.968	3	0		JFAFHM
CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000015952233	563012652	/nfs/dbraw/zinc/01/26/52/563012652.db2.gz	WYBPWTMBVBHLCF-UHFFFAOYSA-N	-1	3	485.541	2.968	3	0		JFAFHM
CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(-c3nnn[n-]3)cc2)C1=O	ZINC000027767221	563051661	/nfs/dbraw/zinc/05/16/61/563051661.db2.gz	GVGOUHQRBZLPRH-QFIPXVFZSA-N	-1	3	452.478	2.828	1	0		JFAFHM
CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1=O	ZINC000027767221	563051663	/nfs/dbraw/zinc/05/16/63/563051663.db2.gz	GVGOUHQRBZLPRH-QFIPXVFZSA-N	-1	3	452.478	2.828	1	0		JFAFHM
CCC1(CC)C(=O)N(c2oc(=O)n(Cc3ccccc3)c2[O-])[C@@H]1S(=O)(=O)c1ccccc1	ZINC000028469255	563065237	/nfs/dbraw/zinc/06/52/37/563065237.db2.gz	OWWLGACMVPSQJF-TZIWHRDSSA-N	-1	3	456.520	2.940	1	0		JFAFHM
CCOC(=O)c1nc(-c2ccc(Cl)cc2)[n-]c1NC(=S)NCCCN1CCOCC1	ZINC000045167842	563173466	/nfs/dbraw/zinc/17/34/66/563173466.db2.gz	HIYTZHNYEFEGPQ-UHFFFAOYSA-N	-1	3	451.980	2.916	1	0		JFAFHM
CCOC(=O)c1[n-]c(-c2ccc(Cl)cc2)nc1NC(=S)NCCCN1CCOCC1	ZINC000045167842	563173468	/nfs/dbraw/zinc/17/34/68/563173468.db2.gz	HIYTZHNYEFEGPQ-UHFFFAOYSA-N	-1	3	451.980	2.916	1	0		JFAFHM
Cc1ccc(N2CCN(C(=O)C[N-]S(=O)(=O)c3ccc(Br)s3)C[C@H]2C)cc1	ZINC000004057110	562932131	/nfs/dbraw/zinc/93/21/31/562932131.db2.gz	XHRHHHXIEIWKNQ-CQSZACIVSA-N	-1	3	472.430	2.835	3	0		JFAFHM
COc1ccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1OC	ZINC000008598172	562944924	/nfs/dbraw/zinc/94/49/24/562944924.db2.gz	HOBYNLPROZLTPZ-KRWDZBQOSA-N	-1	3	450.542	2.650	1	0		JFAFHM
CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000015952257	563012615	/nfs/dbraw/zinc/01/26/15/563012615.db2.gz	GLLXDUDRFKHOTG-UHFFFAOYSA-N	-1	3	471.514	2.532	3	0		JFAFHM
CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000015952257	563012616	/nfs/dbraw/zinc/01/26/16/563012616.db2.gz	GLLXDUDRFKHOTG-UHFFFAOYSA-N	-1	3	471.514	2.532	3	0		JFAFHM
CN1CCN(CCCOc2ccc(C[C@H](NC(=O)OCc3ccccc3)C(=O)[O-])cc2)CC1	ZINC000022444162	563016892	/nfs/dbraw/zinc/01/68/92/563016892.db2.gz	ZVGNEAQCBGKTTQ-QHCPKHFHSA-N	-1	3	455.555	2.625	1	0		JFAFHM
O=C1OC(=CCn2cc(F)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1	ZINC000026649380	563031925	/nfs/dbraw/zinc/03/19/25/563031925.db2.gz	GOIBLDTYIQCWGA-ODLFYWEKSA-N	-1	3	450.422	2.762	1	0		JFAFHM
CCC1(CC)C(=O)N(c2oc(=O)n(Cc3ccccc3)c2[O-])[C@@H]1S(=O)(=O)c1ccccc1	ZINC000028469262	563065248	/nfs/dbraw/zinc/06/52/48/563065248.db2.gz	OWWLGACMVPSQJF-PZJWPPBQSA-N	-1	3	456.520	2.940	1	0		JFAFHM
Cn1cnc(S(=O)(=O)[N-][C@H]2Cc3cc(-c4ccccc4)ccc3N(Cc3cncn3C)C2)c1	ZINC000028821883	563080839	/nfs/dbraw/zinc/08/08/39/563080839.db2.gz	KCQYCWYGGYWFMJ-NRFANRHFSA-N	-1	3	462.579	2.730	1	0		JFAFHM
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@](Cc2ccccc2)(C(=O)[O-])C1	ZINC000029477856	563105030	/nfs/dbraw/zinc/10/50/30/563105030.db2.gz	LZPGZHABZHDDAQ-QDPGVEIFSA-N	-1	3	490.604	2.869	1	0		JFAFHM
CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[n-]c5=O)CC4)c3n2)cc1	ZINC000034602351	563113966	/nfs/dbraw/zinc/11/39/66/563113966.db2.gz	XURGKEWTAREMQZ-UHFFFAOYSA-N	-1	3	458.566	2.998	1	0		JFAFHM
O=C(O[C@H]1[C@H](Cc2ccccc2)[N-]S(=O)(=O)[C@H]2C[C@@H]3C=C[C@@]21O3)c1ccccc1Br	ZINC000036383170	563128266	/nfs/dbraw/zinc/12/82/66/563128266.db2.gz	UFYQJCFXEFYCKR-VNLOEDFGSA-N	-1	3	490.375	2.985	1	0		JFAFHM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccccc2Cn2nc(N3CCNCC3)ccc2=O)cc1	ZINC000045322738	563188582	/nfs/dbraw/zinc/18/85/82/563188582.db2.gz	VTUJPGOJEPHAIW-UHFFFAOYSA-N	-1	3	481.622	2.800	1	0		JFAFHM
COC(=O)c1ccc(-c2ccc([C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)[N-]C3=O)cc2)cc1	ZINC000058591319	563208151	/nfs/dbraw/zinc/20/81/51/563208151.db2.gz	JRHJGDPOZXWYCA-MHZLTWQESA-N	-1	3	485.496	2.840	1	0		JFAFHM
COc1ccc(NC(=O)[N-]c2snnc2C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1	ZINC000033436154	524581105	/nfs/dbraw/zinc/58/11/05/524581105.db2.gz	NPTVJPFDQJLURT-UONOGXRCSA-N	-1	3	466.523	2.612	2	0		JFAFHM
Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)C[C@H]2NC(=O)[N-]C2=O)CCCC1	ZINC000004128226	562932566	/nfs/dbraw/zinc/93/25/66/562932566.db2.gz	XMJPLWUWYDDWTH-GOSISDBHSA-N	-1	3	452.511	2.775	3	0		JFAFHM
CCc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NC[C@@H]4CCCO4)c([O-])c3c2)cc1	ZINC000006181201	562936904	/nfs/dbraw/zinc/93/69/04/562936904.db2.gz	KARWPORGGGNNIJ-SFHVURJKSA-N	-1	3	469.563	2.824	1	0		JFAFHM
Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Cc4ccccc4F)CC2)[n-]c3=O)cc1	ZINC000008613441	562948063	/nfs/dbraw/zinc/94/80/63/562948063.db2.gz	OGOXWBJCIVIDMG-UHFFFAOYSA-N	-1	3	460.513	2.959	1	0		JFAFHM
CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@](Cc2ccccc2)(C(=O)[O-])C1	ZINC000013780012	562991753	/nfs/dbraw/zinc/99/17/53/562991753.db2.gz	LZPGZHABZHDDAQ-LXFBAYGMSA-N	-1	3	490.604	2.869	1	0		JFAFHM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc(C[NH3+])c4)c3[O-])nc2c1	ZINC000014957061	563007955	/nfs/dbraw/zinc/00/79/55/563007955.db2.gz	WKBNDTZOSOKKIY-QGZVFWFLSA-N	-1	3	473.489	2.988	1	0		JFAFHM
Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2[O-])C2(C)CC2)o1	ZINC000029037902	563090620	/nfs/dbraw/zinc/09/06/20/563090620.db2.gz	ILVQGPFDBAOPEN-KRWDZBQOSA-N	-1	3	459.528	2.594	1	0		JFAFHM
CCC(C)(C)[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1[O-])c1ccco1	ZINC000029037909	563090625	/nfs/dbraw/zinc/09/06/25/563090625.db2.gz	SSBIYBNARHHMGE-KRWDZBQOSA-N	-1	3	461.544	2.921	1	0		JFAFHM
CCOC(=O)c1[n-]c(-c2cc(Cl)nc(Cl)c2)nc1NC(=S)NCCCN1CCOCC1	ZINC000045195772	563177728	/nfs/dbraw/zinc/17/77/28/563177728.db2.gz	LYMIHSOVAKSAIK-UHFFFAOYSA-N	-1	3	487.413	2.964	1	0		JFAFHM
COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCN(C)C)CN(C[C@H](C)c1ccccc1)CC2	ZINC000045302682	563186732	/nfs/dbraw/zinc/18/67/32/563186732.db2.gz	ZIBSVFOTSWVCOY-INIZCTEOSA-N	-1	3	465.641	2.536	1	0		JFAFHM
CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(I)cc43)cc2)CC1	ZINC000045498294	563196199	/nfs/dbraw/zinc/19/61/99/563196199.db2.gz	SNPGJPYUEBJWER-UYRXBGFRSA-N	-1	3	488.329	2.766	1	0		JFAFHM