smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCc1cccc(O)c1C1=N[C@@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)[O-])N2C)CS1	ZINC000014415509	560221288	/nfs/dbraw/zinc/22/12/88/560221288.db2.gz	QZBCDLLHQSDFIG-ZEVBXJOLSA-N	-1	0	466.669	3.832	1	0	in-vitro	JHAFRM
CN(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)[O-])cc1	ZINC000002925615	562926090	/nfs/dbraw/zinc/92/60/90/562926090.db2.gz	FKSOLKACRQBIAP-UHFFFAOYSA-N	-1	0	474.608	3.900	1	0		JHAFRM
CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000003929315	562930064	/nfs/dbraw/zinc/93/00/64/562930064.db2.gz	TZEKAHPPDSJJMA-KRWDZBQOSA-N	-1	0	452.454	3.928	1	0		JHAFRM
O=C([O-])Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000012358470	562959733	/nfs/dbraw/zinc/95/97/33/562959733.db2.gz	DHJJYRJNQKTFND-HSZRJFAPSA-N	-1	0	461.470	3.806	1	0		JHAFRM
CCOP(=O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])OCC	ZINC000013734508	562985667	/nfs/dbraw/zinc/98/56/67/562985667.db2.gz	SUFFPAPPSXNKNZ-NRFANRHFSA-N	-1	0	462.483	3.669	1	0		JHAFRM
CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)N(C[C@H]1CCCO1)C[C@H]1CCCO1	ZINC000013747413	562988384	/nfs/dbraw/zinc/98/83/84/562988384.db2.gz	DHXMNCNMFKLDSV-RTBURBONSA-N	-1	0	467.632	3.960	1	0		JHAFRM
Cc1ccc([C@H]([NH3+])[P@](=O)([O-])C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000013807060	562995348	/nfs/dbraw/zinc/99/53/48/562995348.db2.gz	VFCWFKWCJNVXHO-DSNGMDLFSA-N	-1	0	494.528	3.894	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)c2ccc3c(c2)OCO3)c1Br	ZINC000013815632	562996335	/nfs/dbraw/zinc/99/63/35/562996335.db2.gz	GEBAVJXLKVTPEZ-UHFFFAOYSA-N	-1	0	471.310	3.568	1	0		JHAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccc(OC)cc1[S-])CC(C)C	ZINC000013888806	563004280	/nfs/dbraw/zinc/00/42/80/563004280.db2.gz	KWTPIAKKBWNUQT-KNQAVFIVSA-N	-1	0	458.624	3.671	1	0		JHAFRM
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(N)=O	ZINC000014967807	563009513	/nfs/dbraw/zinc/00/95/13/563009513.db2.gz	WLAYEDHSMAATOA-RTBURBONSA-N	-1	0	483.540	3.555	1	0		JHAFRM
CC(C)c1nc(N(C)c2ccon2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014978011	563010752	/nfs/dbraw/zinc/01/07/52/563010752.db2.gz	LFEYVBFPQIDHLO-RKQNLGICSA-N	-1	0	470.501	3.762	1	0		JHAFRM
CN(CCOc1ccc(C[C@@H](C(=O)[O-])S(=O)(=O)c2ccccc2)cc1)c1nc2ccccc2o1	ZINC000026254508	563024538	/nfs/dbraw/zinc/02/45/38/563024538.db2.gz	MGZWRZKLJYAKDE-QHCPKHFHSA-N	-1	0	480.542	3.813	1	0		JHAFRM
O=C([O-])CNC(=O)CCCCCNC(=O)COc1c2ccccc2[nH]c1-c1cc2ccccc2[nH]1	ZINC000027652711	563048823	/nfs/dbraw/zinc/04/88/23/563048823.db2.gz	PNWUBNLNHYOORQ-UHFFFAOYSA-N	-1	0	476.533	3.572	1	0		JHAFRM
O=C([O-])C[C@@H](CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2	ZINC000028365716	563061965	/nfs/dbraw/zinc/06/19/65/563061965.db2.gz	UTZKZXUOMXIIQE-OAQYLSRUSA-N	-1	0	479.577	3.988	1	0		JHAFRM
Cc1ccnc(CNC(=O)Cc2c(C)ccc([N-]S(=O)(=O)c3cccc(Cl)c3)c2O)c1F	ZINC000028570215	563070751	/nfs/dbraw/zinc/07/07/51/563070751.db2.gz	JFWGYVBWNFXOCC-UHFFFAOYSA-N	-1	0	477.945	3.856	1	0		JHAFRM
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCOc1cc(C)nc2ccccc21	ZINC000028706720	563075638	/nfs/dbraw/zinc/07/56/38/563075638.db2.gz	VHLJKBLSYDFWIN-HSZRJFAPSA-N	-1	0	463.490	3.722	1	0		JHAFRM
O=C([O-])COc1c(Br)c(-c2cccc(NC3CC[NH2+]CC3)c2)sc1C(=O)[O-]	ZINC000028711538	563076548	/nfs/dbraw/zinc/07/65/48/563076548.db2.gz	NGWCKYDLZNQQKZ-UHFFFAOYSA-N	-1	0	455.330	3.503	1	0		JHAFRM
O=C([O-])c1ccc(CCN2C(=O)CCN2CC[C@H](O)Cc2cccc(CCC3CC3)c2)cc1	ZINC000028962111	563089077	/nfs/dbraw/zinc/08/90/77/563089077.db2.gz	XLNWBWPZQPLJPS-VWLOTQADSA-N	-1	0	450.579	3.713	1	0		JHAFRM
O=C(Nc1ccc(Cl)cn1)c1ccccc1[N-]S(=O)(=O)c1ccc(-n2ccccc2=O)cc1	ZINC000029046669	563092500	/nfs/dbraw/zinc/09/25/00/563092500.db2.gz	CWAOSMHWHRAAOD-UHFFFAOYSA-N	-1	0	480.933	3.939	1	0		JHAFRM
O=C([O-])CCc1cc(=O)n(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc12	ZINC000029128432	563096197	/nfs/dbraw/zinc/09/61/97/563096197.db2.gz	PJFPNZWEAPQLGV-UHFFFAOYSA-N	-1	0	495.539	3.955	1	0		JHAFRM
CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@](O)(CC(=O)[O-])CCCC2	ZINC000029342545	563101157	/nfs/dbraw/zinc/10/11/57/563101157.db2.gz	CYNYOKRAMQHBKF-AREMUKBSSA-N	-1	0	472.549	3.730	1	0		JHAFRM
CN1CCc2nc(C(=O)Nc3cc(C(=O)[O-])ccc3CNC(=O)c3ccc(Cl)s3)sc2C1	ZINC000043198289	563168427	/nfs/dbraw/zinc/16/84/27/563168427.db2.gz	KFFOBIKURBWNOM-UHFFFAOYSA-N	-1	0	490.994	3.726	1	0		JHAFRM
Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)nc1C(=O)c1cccnc1	ZINC000043208250	563168922	/nfs/dbraw/zinc/16/89/22/563168922.db2.gz	OIUSEOHHFQQDOP-UHFFFAOYSA-N	-1	0	465.922	3.806	1	0		JHAFRM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)[C@@H](O)[C@@]34C)[C@@H]2[C@@H]1O	ZINC000044362059	563172313	/nfs/dbraw/zinc/17/23/13/563172313.db2.gz	WUESMFFURQTTOA-ZRGMHRHVSA-N	-1	0	490.681	3.756	1	0		JHAFRM
O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1cccc(CO)c1)C2=O	ZINC000049035930	563198842	/nfs/dbraw/zinc/19/88/42/563198842.db2.gz	UGMVQIIKEHRJKR-UHFFFAOYSA-N	-1	0	450.834	3.583	1	0		JHAFRM
CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])cc2)cc1Cl	ZINC000049055527	563200593	/nfs/dbraw/zinc/20/05/93/563200593.db2.gz	HZVGZOQMJPNOFO-NRFANRHFSA-N	-1	0	457.891	3.918	1	0		JHAFRM
CCCCOc1cc(F)c(-c2ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])cc2)cc1F	ZINC000049055510	563200603	/nfs/dbraw/zinc/20/06/03/563200603.db2.gz	SPYWTTPKTMFRKZ-NRFANRHFSA-N	-1	0	459.426	3.542	1	0		JHAFRM
C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@@H](c2cccc(F)c2F)C1	ZINC000049125017	563202938	/nfs/dbraw/zinc/20/29/38/563202938.db2.gz	FYPOBEMFXYEHOZ-LSDHHAIUSA-N	-1	0	482.487	3.852	1	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	ZINC000061902382	563209947	/nfs/dbraw/zinc/20/99/47/563209947.db2.gz	BUPLMIWBQRBIOS-FQEVSTJZSA-N	-1	0	489.808	3.827	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061907719	563210694	/nfs/dbraw/zinc/21/06/94/563210694.db2.gz	WDNOZSQMIXSLAE-SANMLTNESA-N	-1	0	480.561	3.721	3	0		JHAFRM
CCCCc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)C/C=C/c2ccccc2)cc1	ZINC000061908257	563210760	/nfs/dbraw/zinc/21/07/60/563210760.db2.gz	REVLOZJLMGHQBK-CUVMYHFPSA-N	-1	0	454.592	3.929	3	0		JHAFRM
CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-]	ZINC000028755618	581096002	/nfs/dbraw/zinc/09/60/02/581096002.db2.gz	FSCJXQKDXZLROY-YHYVQYDKSA-N	-1	0	455.576	3.711	1	0		JHAFRM
CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000001486391	562920229	/nfs/dbraw/zinc/92/02/29/562920229.db2.gz	TZEKAHPPDSJJMA-QGZVFWFLSA-N	-1	0	452.454	3.928	1	0		JHAFRM
Cc1ccc(S(=O)(=O)c2cc(C)cc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)c2C)cc1	ZINC000006198778	562937053	/nfs/dbraw/zinc/93/70/53/562937053.db2.gz	VUONIWZYCHRGQL-UHFFFAOYSA-N	-1	0	459.545	3.944	3	0		JHAFRM
CC(=O)NCCCCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358399	562959671	/nfs/dbraw/zinc/95/96/71/562959671.db2.gz	ZHWBQEQTXOAPRB-DEOSSOPVSA-N	-1	0	468.550	3.573	1	0		JHAFRM
COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(S(C)(=O)=O)cc2)C(=O)[O-])cc1	ZINC000013439269	562962820	/nfs/dbraw/zinc/96/28/20/562962820.db2.gz	JZMUHLIVNLLPHT-FQEVSTJZSA-N	-1	0	455.532	3.882	1	0		JHAFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCOCC2)C(=O)[O-])cc1	ZINC000013445359	562964135	/nfs/dbraw/zinc/96/41/35/562964135.db2.gz	CXISPJSWRIJOBE-QHCPKHFHSA-N	-1	0	460.530	3.618	1	0		JHAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(c2ccccc2)C5)CC1	ZINC000013600102	562978251	/nfs/dbraw/zinc/97/82/51/562978251.db2.gz	SJNNSUBLVMRRRE-UHFFFAOYSA-N	-1	0	464.522	3.755	1	0		JHAFRM
Cc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)cc1	ZINC000014957023	563007840	/nfs/dbraw/zinc/00/78/40/563007840.db2.gz	FGURUUFOCDEVRF-QGZVFWFLSA-N	-1	0	458.474	3.838	1	0		JHAFRM
CC(C)c1nc(N(C)c2ccnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014978019	563010751	/nfs/dbraw/zinc/01/07/51/563010751.db2.gz	ZKWRHEKGCMPVDD-BGGMYYEUSA-N	-1	0	483.544	3.507	1	0		JHAFRM
O=C([O-])CC[C@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)NN1CCC2(CCCC2)CC1	ZINC000027208724	563041841	/nfs/dbraw/zinc/04/18/41/563041841.db2.gz	SFBNPUBVYYYUEY-INIZCTEOSA-N	-1	0	456.370	3.644	1	0		JHAFRM
C[C@H](C(=O)[O-])[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	ZINC000027309597	563042478	/nfs/dbraw/zinc/04/24/78/563042478.db2.gz	VDGFGTUZLCJHTH-LZQWRSJTSA-N	-1	0	473.635	3.655	1	0		JHAFRM
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@H](c3ccc(F)cc3F)S2)CC1	ZINC000027525015	563045500	/nfs/dbraw/zinc/04/55/00/563045500.db2.gz	HHVRCNXDTGNIMZ-FQEVSTJZSA-N	-1	0	461.465	3.521	1	0		JHAFRM
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)[O-])c(N4CCCC[C@@H]4CO)nc3c2)n1	ZINC000027526996	563045657	/nfs/dbraw/zinc/04/56/57/563045657.db2.gz	XVEYTJPZYPSXKE-PDFOZTTASA-N	-1	0	482.606	3.509	1	0		JHAFRM
COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000027644547	563048232	/nfs/dbraw/zinc/04/82/32/563048232.db2.gz	ULUAWDFRCBTMBH-ZFLSFVSKSA-N	-1	0	475.497	3.867	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)N2CCC[C@@H]2C(=O)[O-])cc1	ZINC000027878628	563052687	/nfs/dbraw/zinc/05/26/87/563052687.db2.gz	UCUWBWHRRQVJDP-BWKNWUBXSA-N	-1	0	493.560	3.639	1	0		JHAFRM
O=C([O-])c1cnc(N(C(=O)c2ccc(Oc3ccccc3)cc2)C2CCS(=O)(=O)CC2)s1	ZINC000028348226	563060930	/nfs/dbraw/zinc/06/09/30/563060930.db2.gz	KLEYAYMTNOMSGJ-UHFFFAOYSA-N	-1	0	472.544	3.858	1	0		JHAFRM
O=C([O-])CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	ZINC000028371995	563062331	/nfs/dbraw/zinc/06/23/31/563062331.db2.gz	YSNMVDVQOSTSDX-YCDPIYLCSA-N	-1	0	458.473	3.969	1	0		JHAFRM
O=C([O-])CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1	ZINC000028373624	563062494	/nfs/dbraw/zinc/06/24/94/563062494.db2.gz	LZIPRNCBZWUUBX-LIUQAAIZSA-N	-1	0	458.473	3.969	1	0		JHAFRM
O=C([O-])[C@H](Cc1ccc(N2CCN(c3ccccc3)CC2)cc1)NC(=O)c1c(F)cccc1F	ZINC000028978793	563090322	/nfs/dbraw/zinc/09/03/22/563090322.db2.gz	JIBBHPVMZOLTIA-QHCPKHFHSA-N	-1	0	465.500	3.717	1	0		JHAFRM
C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@H](c2cccc(F)c2)C1	ZINC000049089481	563201963	/nfs/dbraw/zinc/20/19/63/563201963.db2.gz	XZFMVOXGVHVWCF-WBVHZDCISA-N	-1	0	464.497	3.713	1	0		JHAFRM
CCOc1cc2[n-]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC	ZINC000003010322	194203934	/nfs/dbraw/zinc/20/39/34/194203934.db2.gz	QDSTURWSYINNOG-UHFFFAOYSA-N	-1	0	453.564	3.831	1	0		JHAFRM
O=C([O-])CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccnc2)c1	ZINC000000598334	562918381	/nfs/dbraw/zinc/91/83/81/562918381.db2.gz	RRVPUOTYGRKZTK-UHFFFAOYSA-N	-1	0	458.967	3.864	1	0		JHAFRM
O=C(c1cc(Cc2ccccc2)cc(CN2CCCS2(=O)=O)c1)c1ncc2cccnc2c1[O-]	ZINC000000603886	562918618	/nfs/dbraw/zinc/91/86/18/562918618.db2.gz	UMPCIKHDGHZMJR-UHFFFAOYSA-N	-1	0	473.554	3.693	1	0		JHAFRM
O=C([O-])c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4ccccn4)CC3)c2C(F)(F)F)c1=O	ZINC000000836915	562919189	/nfs/dbraw/zinc/91/91/89/562919189.db2.gz	GRJJETOERCNXLN-UHFFFAOYSA-N	-1	0	476.430	3.914	1	0		JHAFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000008398349	562939013	/nfs/dbraw/zinc/93/90/13/562939013.db2.gz	RCQXLDQDNHSYCK-PPERFNLVSA-N	-1	0	474.601	3.742	3	0		JHAFRM
C[C@@](O)(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)[O-])c1	ZINC000013765909	562990669	/nfs/dbraw/zinc/99/06/69/562990669.db2.gz	PGOWTYFIKKGJRC-XMMPIXPASA-N	-1	0	488.993	3.529	1	0		JHAFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	ZINC000013778475	562991187	/nfs/dbraw/zinc/99/11/87/562991187.db2.gz	PECSXFVCAXHEGF-JOCHJYFZSA-N	-1	0	478.530	3.786	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)NCc2ccccc2)c1Br	ZINC000013815558	562996326	/nfs/dbraw/zinc/99/63/26/562996326.db2.gz	YERLCYSKOWRFNL-UHFFFAOYSA-N	-1	0	456.343	3.538	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2[C@](C)(O)Cc2ccc3c(c2)OCO3)c1Cl	ZINC000013815703	562996361	/nfs/dbraw/zinc/99/63/61/562996361.db2.gz	SSUWDCUTKUTXBQ-GOSISDBHSA-N	-1	0	456.929	3.678	1	0		JHAFRM
CCCc1c(COc2ccc(Cc3nnn(CCCCC(=O)[O-])n3)cc2)ccc(C(C)=O)c1O	ZINC000013824193	562998162	/nfs/dbraw/zinc/99/81/62/562998162.db2.gz	RANVWVWHFNARSL-UHFFFAOYSA-N	-1	0	466.538	3.959	1	0		JHAFRM
CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1[C@@H](O)CC(=O)[O-]	ZINC000013832855	563000115	/nfs/dbraw/zinc/00/01/15/563000115.db2.gz	BLZJUMPWQGMUEQ-QFIPXVFZSA-N	-1	0	458.522	3.853	1	0		JHAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(OC)c1[S-])CC(C)C	ZINC000013888805	563004276	/nfs/dbraw/zinc/00/42/76/563004276.db2.gz	ZRAVEDCBYCDDKB-CTNGQTDRSA-N	-1	0	458.624	3.671	1	0		JHAFRM
COc1ccc(F)cc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957016	563007800	/nfs/dbraw/zinc/00/78/00/563007800.db2.gz	ODBZBTDUGBBIBM-AWEZNQCLSA-N	-1	0	492.463	3.677	1	0		JHAFRM
C[N@@H+]1CCC[C@@H]1CCOc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964781	563008940	/nfs/dbraw/zinc/00/89/40/563008940.db2.gz	AAOMCRXLZYHHET-GOSISDBHSA-N	-1	0	458.580	3.928	1	0		JHAFRM
O=C([N-][C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1)C(F)(F)F	ZINC000017258729	563014002	/nfs/dbraw/zinc/01/40/02/563014002.db2.gz	KFUBHBIVZQKSHE-NRFANRHFSA-N	-1	0	458.436	3.994	1	0		JHAFRM
O=C([O-])CC[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1	ZINC000027208109	563041795	/nfs/dbraw/zinc/04/17/95/563041795.db2.gz	LULLDEXWZKPRBP-QGZVFWFLSA-N	-1	0	456.370	3.644	1	0		JHAFRM
O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1	ZINC000028385956	563063317	/nfs/dbraw/zinc/06/33/17/563063317.db2.gz	XPCUCEYCQAAQCL-OAQYLSRUSA-N	-1	0	465.550	3.598	1	0		JHAFRM
Cc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c1CC(=O)NCc1ccnc(N)c1	ZINC000028570198	563070699	/nfs/dbraw/zinc/07/06/99/563070699.db2.gz	RXPVADHBCMNBEO-UHFFFAOYSA-N	-1	0	495.388	3.644	1	0		JHAFRM
CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)C[P@](=O)([O-])Cc1ccccc1	ZINC000028973930	563089936	/nfs/dbraw/zinc/08/99/36/563089936.db2.gz	WWJADSQJTLFWMU-FYYLOGMGSA-N	-1	0	474.538	3.601	1	0		JHAFRM
O=C([O-])C[C@@H]1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21	ZINC000029128530	563096351	/nfs/dbraw/zinc/09/63/51/563096351.db2.gz	PUNZTUWXCLUSNO-XWTGJVNOSA-N	-1	0	491.548	3.822	1	0		JHAFRM
[NH3+][C@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)[O-]	ZINC000029209624	563098487	/nfs/dbraw/zinc/09/84/87/563098487.db2.gz	NIIDEJBIXSLRGB-VWNXMTODSA-N	-1	0	466.474	3.641	1	0		JHAFRM
CN1CCN(c2c(F)c(NCc3ccccc3)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1	ZINC000029396001	563102173	/nfs/dbraw/zinc/10/21/73/563102173.db2.gz	JWODVZFUVVPZEC-UHFFFAOYSA-N	-1	0	468.504	3.677	1	0		JHAFRM
COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2([N-]C(=O)C(F)(F)F)CC2)c(F)c1	ZINC000034325207	563113198	/nfs/dbraw/zinc/11/31/98/563113198.db2.gz	PONSWFOKRNNNTR-LLVKDONJSA-N	-1	0	470.394	3.807	1	0		JHAFRM
Nc1ccc(C[C@H](C(=O)[O-])c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)cn1	ZINC000038255980	563133585	/nfs/dbraw/zinc/13/35/85/563133585.db2.gz	XYEGDLRCNCXMHF-QHCPKHFHSA-N	-1	0	475.593	3.533	1	0		JHAFRM
CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OC)c(C)c2)cc1CO	ZINC000040566029	563145751	/nfs/dbraw/zinc/14/57/51/563145751.db2.gz	SEOLPERUYVBGEQ-UHFFFAOYSA-N	-1	0	497.495	3.582	1	0		JHAFRM
Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000040845118	563149103	/nfs/dbraw/zinc/14/91/03/563149103.db2.gz	GLERXVBDGBNVBR-SFHVURJKSA-N	-1	0	468.897	3.504	1	0		JHAFRM
Cc1c(Cl)cccc1S(=O)(=O)[N-]c1cccc(CC(=O)N2CCN(Cc3ccccc3)CC2)n1	ZINC000040952779	563160083	/nfs/dbraw/zinc/16/00/83/563160083.db2.gz	WJCJFQKMZVAYOX-UHFFFAOYSA-N	-1	0	499.036	3.731	1	0		JHAFRM
COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OC	ZINC000045320910	563188124	/nfs/dbraw/zinc/18/81/24/563188124.db2.gz	OFMPEPJVTNMAPX-JOCHJYFZSA-N	-1	0	471.560	3.678	1	0		JHAFRM
Cc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=NC(=O)c2ccccc2C(=O)[O-])s1	ZINC000049882043	563204655	/nfs/dbraw/zinc/20/46/55/563204655.db2.gz	DSRNXYISJHZKHH-QPLCGJKRSA-N	-1	0	497.540	3.588	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061903352	563210073	/nfs/dbraw/zinc/21/00/73/563210073.db2.gz	YTQNTCBMAARTHC-OAQYLSRUSA-N	-1	0	481.401	3.911	3	0		JHAFRM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@]6(CO6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000095911359	291514373	/nfs/dbraw/zinc/51/43/73/291514373.db2.gz	SUSOLFANFZWYGN-VUGBGZBVSA-N	-1	0	488.665	3.918	1	0	biogenic,in-vitro	JHAFRM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CC23C[C@H]4C[C@H](CC(Br)(C4)C2)C3)cc1	ZINC000012601775	195047197	/nfs/dbraw/zinc/04/71/97/195047197.db2.gz	KNFYIMUOQZQOLK-JNKARSBBSA-N	-1	0	469.401	3.574	1	0		JHAFRM
CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1	ZINC000004522130	562933417	/nfs/dbraw/zinc/93/34/17/562933417.db2.gz	MKBWSKAVMHFVBD-MWTRTKDXSA-N	-1	0	495.605	3.677	3	0		JHAFRM
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	ZINC000008670839	562949285	/nfs/dbraw/zinc/94/92/85/562949285.db2.gz	OCHJQSGPTPSQRW-UHFFFAOYSA-N	-1	0	474.970	3.708	3	0		JHAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)Cc4cccc5ccccc54)CC3)cc21	ZINC000013178744	562961847	/nfs/dbraw/zinc/96/18/47/562961847.db2.gz	BQEJEJITHPBQFV-UHFFFAOYSA-N	-1	0	487.531	3.903	1	0		JHAFRM
C[C@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)[O-]	ZINC000013436723	562962410	/nfs/dbraw/zinc/96/24/10/562962410.db2.gz	DEDJXJGXINGTOV-AWEZNQCLSA-N	-1	0	479.518	3.625	1	0		JHAFRM
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])ccc1N1CCCCC1	ZINC000013611151	562979327	/nfs/dbraw/zinc/97/93/27/562979327.db2.gz	VMZZSKOYOWNANO-UHFFFAOYSA-N	-1	0	459.568	3.658	1	0		JHAFRM
CCN1c2ncc(CCOc3ccc(C(=O)[O-])cc3C)cc2C(=O)N(C)c2ccc(F)nc21	ZINC000013671802	562982543	/nfs/dbraw/zinc/98/25/43/562982543.db2.gz	UCDZIPQDLFQWSK-UHFFFAOYSA-N	-1	0	450.470	3.992	1	0		JHAFRM
O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC(=O)CCC[NH+]2CCCC2)ccc2c1CCCC2	ZINC000014964682	563008794	/nfs/dbraw/zinc/00/87/94/563008794.db2.gz	PGXQGVHNPOQAGX-UHFFFAOYSA-N	-1	0	485.606	3.879	1	0		JHAFRM
CCOC(=O)c1sc([N-]c2nc3ncn(CC)c3c(NCc3ccc4c(c3)OCO4)n2)nc1C	ZINC000026748802	563035146	/nfs/dbraw/zinc/03/51/46/563035146.db2.gz	CCLNHCXXZWFJPO-UHFFFAOYSA-N	-1	0	481.538	3.872	1	0		JHAFRM
Cc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(C)cc2C)c(C)c1	ZINC000026815877	563035410	/nfs/dbraw/zinc/03/54/10/563035410.db2.gz	UUVPDWUBKWQFOU-AZHXHMFBSA-N	-1	0	476.577	3.546	1	0		JHAFRM
CCCc1c(Cl)c(Cl)ccc1OC[C@H](O)COc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1	ZINC000027210410	563041925	/nfs/dbraw/zinc/04/19/25/563041925.db2.gz	JBGDGIQFJYHORC-FNHQQPGVSA-N	-1	0	465.333	3.945	1	0		JHAFRM
COc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1	ZINC000027624510	563047337	/nfs/dbraw/zinc/04/73/37/563047337.db2.gz	LDKHQPSIPJMXGV-KRWDZBQOSA-N	-1	0	452.454	3.581	1	0		JHAFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)Nc4ccccc4)c3)c(C(F)(F)F)cc2[nH]c1=O	ZINC000028381009	563062923	/nfs/dbraw/zinc/06/29/23/563062923.db2.gz	IEVPCERILOANOJ-UHFFFAOYSA-N	-1	0	473.367	3.987	1	0		JHAFRM
CNc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)[O-])c(C(=O)Nc2cccc(C(N)=O)c2)c1	ZINC000028642347	563072780	/nfs/dbraw/zinc/07/27/80/563072780.db2.gz	PQIVEWGGUUHLAU-UHFFFAOYSA-N	-1	0	488.544	3.831	1	0		JHAFRM
O=C([O-])C[C@@H]1NC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21	ZINC000029128478	563096242	/nfs/dbraw/zinc/09/62/42/563096242.db2.gz	NZJGUOQPKYELQI-NRFANRHFSA-N	-1	0	484.516	3.668	1	0		JHAFRM
Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)[O-])c(CNC(=O)OC(C)C)c1	ZINC000034717787	563114791	/nfs/dbraw/zinc/11/47/91/563114791.db2.gz	IACIAFCVQNZHDL-UHFFFAOYSA-N	-1	0	491.610	3.561	1	0		JHAFRM
CC(C)S(=O)(=O)N1CCc2ccc3c(nc(Cc4ccc(Cl)cc4)c(O)c3C(=O)[O-])c2C1	ZINC000035087218	563119133	/nfs/dbraw/zinc/11/91/33/563119133.db2.gz	BQVGGEUCJSLWIT-UHFFFAOYSA-N	-1	0	474.966	3.979	1	0		JHAFRM
CC(C)C(=O)N(Cc1ccc(-n2cnnn2)cc1)c1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1	ZINC000036184805	563123719	/nfs/dbraw/zinc/12/37/19/563123719.db2.gz	DPNWZPPZLOVQNG-UHFFFAOYSA-N	-1	0	494.421	3.620	1	0		JHAFRM
[NH3+][C@H](c1ccccc1)[P@@](=O)([O-])C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000036350313	563126772	/nfs/dbraw/zinc/12/67/72/563126772.db2.gz	ZCWSCSISGQAJNC-HJOGWXRNSA-N	-1	0	480.501	3.585	1	0		JHAFRM
Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CC[C@@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1	ZINC000038270005	563133678	/nfs/dbraw/zinc/13/36/78/563133678.db2.gz	BJNWWXIWJGTHSF-JTHBVZDNSA-N	-1	0	475.593	3.533	1	0		JHAFRM
Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1	ZINC000038270004	563133690	/nfs/dbraw/zinc/13/36/90/563133690.db2.gz	BJNWWXIWJGTHSF-FYYLOGMGSA-N	-1	0	475.593	3.533	1	0		JHAFRM
CS(=O)(=O)Nc1ccc(NC(=O)/C=C2\C[C@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1	ZINC000040488543	563144488	/nfs/dbraw/zinc/14/44/88/563144488.db2.gz	UUJIDSNAJUHPBN-OJXHRBAXSA-N	-1	0	470.334	3.656	1	0		JHAFRM
CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)[O-]	ZINC000040933050	563156674	/nfs/dbraw/zinc/15/66/74/563156674.db2.gz	RBJNNOANVBIZFR-VRXRTVSWSA-N	-1	0	482.621	3.505	1	0		JHAFRM
COc1cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)Nc2cc(Cl)ccc2Cl)cc(OC)c1OC	ZINC000042889646	563163506	/nfs/dbraw/zinc/16/35/06/563163506.db2.gz	DZJHUUQQLCRPFJ-CQSZACIVSA-N	-1	0	485.320	3.621	1	0		JHAFRM
COc1cccc(F)c1[C@H](C)Oc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)[O-])c3c2=O)c1	ZINC000043152967	563167935	/nfs/dbraw/zinc/16/79/35/563167935.db2.gz	MHUIXNPUEJMNCS-JTQLQIEISA-N	-1	0	474.441	3.866	1	0		JHAFRM
COc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])cc2c1	ZINC000045300463	563185565	/nfs/dbraw/zinc/18/55/65/563185565.db2.gz	VHHPVBYSJIDMJE-QHCPKHFHSA-N	-1	0	457.486	3.855	1	0		JHAFRM
Cc1cccc2c(CC(=O)OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc3ccccc3)cccc12	ZINC000058592306	563208224	/nfs/dbraw/zinc/20/82/24/563208224.db2.gz	DPBKOHUVTXHPEC-QFIPXVFZSA-N	-1	0	463.486	3.573	1	0		JHAFRM
COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061904333	563210174	/nfs/dbraw/zinc/21/01/74/563210174.db2.gz	HYTBBNLPERARML-HSZRJFAPSA-N	-1	0	491.009	3.575	3	0		JHAFRM
CCCCC/C=C\C[C@H](O)C/C=C/C=C/[C@@H](SC[C@@H]([NH3+])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000085588757	571783819	/nfs/dbraw/zinc/78/38/19/571783819.db2.gz	FZJOTYMARNGISF-YXSOTRFDSA-N	-1	0	457.633	3.506	1	0	endogenous,in-man	JHAFRM
O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc([O-])cc(O[C@@H](CO)CCCO)c12	ZINC000085569432	560069852	/nfs/dbraw/zinc/06/98/52/560069852.db2.gz	SQGZGPCAKBNMCX-HXUWFJFHSA-N	-1	0	478.497	3.680	1	0	biogenic,in-vitro	JHAFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCC2)C(=O)[O-])cc1	ZINC000013488144	562968165	/nfs/dbraw/zinc/96/81/65/562968165.db2.gz	POLDUUDTCKSSFP-QHCPKHFHSA-N	-1	0	493.581	3.871	1	0		JHAFRM
CCn1ncc2c1ncc1c(N3CCC(C(=O)[O-])CC3)nnc(NCc3ccc(OC)c(Cl)c3)c21	ZINC000013493127	562970219	/nfs/dbraw/zinc/97/02/19/562970219.db2.gz	QXNPRLSLFVPVRN-UHFFFAOYSA-N	-1	0	495.971	3.970	1	0		JHAFRM
C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000013807120	562995328	/nfs/dbraw/zinc/99/53/28/562995328.db2.gz	HYHWKYMUCMZAME-QTLGCAHFSA-N	-1	0	494.528	3.900	1	0		JHAFRM
CC[NH+](CC)CC[S@](=O)c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964758	563008983	/nfs/dbraw/zinc/00/89/83/563008983.db2.gz	IKZNWNKZLIJMJT-JGCGQSQUSA-N	-1	0	496.626	3.653	1	0		JHAFRM
O=C([O-])CN1C(=O)[C@]2(CC(=O)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)c2cc(Cl)ccc21	ZINC000014976661	563010368	/nfs/dbraw/zinc/01/03/68/563010368.db2.gz	KWYXKZZDLCISSC-SANMLTNESA-N	-1	0	490.899	3.760	1	0		JHAFRM
O=C([O-])CN1c2ccccc2C(c2ccccc2F)=N[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O	ZINC000026378275	563026405	/nfs/dbraw/zinc/02/64/05/563026405.db2.gz	ZAYUQXRGJMLMAM-QFIPXVFZSA-N	-1	0	465.868	3.504	1	0		JHAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@H](c2ccc(F)cc2)C4)CC1	ZINC000027098844	563039845	/nfs/dbraw/zinc/03/98/45/563039845.db2.gz	CCBRZLUMKQELMD-SFHVURJKSA-N	-1	0	457.502	3.577	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCCC[C@@H](O)c2ccccc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027206983	563041724	/nfs/dbraw/zinc/04/17/24/563041724.db2.gz	UROAMHSJIOUOAF-NFBKMPQASA-N	-1	0	454.523	3.962	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC[C@@H]2C(=O)NCCCCC(=O)[O-])cc1	ZINC000028363939	563061882	/nfs/dbraw/zinc/06/18/82/563061882.db2.gz	NIAZEGWJDYAMFA-HSZRJFAPSA-N	-1	0	494.592	3.934	1	0		JHAFRM
O=C([O-])CNS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1	ZINC000028463578	563064873	/nfs/dbraw/zinc/06/48/73/563064873.db2.gz	PXPWUAKZNLIXJV-UHFFFAOYSA-N	-1	0	450.472	3.715	1	0		JHAFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)[O-]	ZINC000029220027	563098792	/nfs/dbraw/zinc/09/87/92/563098792.db2.gz	DDIMOHDQZATCIL-QYZOEREBSA-N	-1	0	462.637	3.677	1	0		JHAFRM
CC(C)CC(C)(CC(C)C)OC(=O)CCNC(=O)C1=NO[C@H](C([O-])(C(F)(F)F)C(F)(F)F)C1	ZINC000035985615	563121816	/nfs/dbraw/zinc/12/18/16/563121816.db2.gz	KFRLQRLTAIRZDG-AWEZNQCLSA-N	-1	0	492.457	3.887	1	0		JHAFRM
O=C([O-])C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2	ZINC000036269273	563124997	/nfs/dbraw/zinc/12/49/97/563124997.db2.gz	YGOKSIVHHLSPET-QGZVFWFLSA-N	-1	0	451.479	3.579	1	0		JHAFRM
Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000040862832	563150426	/nfs/dbraw/zinc/15/04/26/563150426.db2.gz	NSZHCTYAIAGPJM-SFHVURJKSA-N	-1	0	482.924	3.894	1	0		JHAFRM
COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc3c2cc1Br	ZINC000040952496	563159924	/nfs/dbraw/zinc/15/99/24/563159924.db2.gz	HFUOQSPXLWRCGA-KRWDZBQOSA-N	-1	0	499.339	3.914	1	0		JHAFRM
COc1cccc(F)c1[C@@H](C)Oc1ccc(F)c(-n2c(=O)[nH]c3csc(C(=O)[O-])c3c2=O)c1	ZINC000043152968	563167906	/nfs/dbraw/zinc/16/79/06/563167906.db2.gz	MHUIXNPUEJMNCS-SNVBAGLBSA-N	-1	0	474.441	3.866	1	0		JHAFRM
C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])C[C@H](c2cc(F)cc(F)c2)CC1	ZINC000049035384	563198664	/nfs/dbraw/zinc/19/86/64/563198664.db2.gz	CGDIEFVZLOERLL-LSDHHAIUSA-N	-1	0	482.487	3.852	1	0		JHAFRM
CNC(=O)c1cccc(S(=O)(=O)[N-]c2ncc(C)nc2OC)c1-c1ccc(CC(C)C)cc1	ZINC000000602178	562918545	/nfs/dbraw/zinc/91/85/45/562918545.db2.gz	LUGPNDHPEZLAMX-UHFFFAOYSA-N	-1	0	468.579	3.820	1	0		JHAFRM
CCc1c(Cc2ccccc2Cc2ccccc2)n2cccc(OCC(=O)[O-])c2c1C(=O)C(N)=O	ZINC000001544113	562920987	/nfs/dbraw/zinc/92/09/87/562920987.db2.gz	LNIJDTKDAASOIT-UHFFFAOYSA-N	-1	0	470.525	3.815	1	0	in-vitro	JHAFRM
O=C([O-])C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O	ZINC000004392639	562933232	/nfs/dbraw/zinc/93/32/32/562933232.db2.gz	PVDGZHKJXXVONO-INIZCTEOSA-N	-1	0	451.445	3.501	1	0		JHAFRM
CNC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@@H](CC(=O)[O-])c3ccccc3)c2)c1	ZINC000013436726	562962430	/nfs/dbraw/zinc/96/24/30/562962430.db2.gz	WUBROTDPHWFPNM-NRFANRHFSA-N	-1	0	453.520	3.599	1	0		JHAFRM
COc1cccc(OC)c1-c1ccc(C[C@@H](Nc2ccc(S(C)(=O)=O)cc2)C(=O)[O-])cc1	ZINC000013439266	562962792	/nfs/dbraw/zinc/96/27/92/562962792.db2.gz	JZMUHLIVNLLPHT-HXUWFJFHSA-N	-1	0	455.532	3.882	1	0		JHAFRM
[NH3+][C@]1(C(=O)[O-])[C@H]2[C@@H](C[C@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@]2(F)C(=O)[O-]	ZINC000013582234	562975922	/nfs/dbraw/zinc/97/59/22/562975922.db2.gz	OMVRQJQIICFOPM-NROPHMHMSA-N	-1	0	454.281	3.693	1	0		JHAFRM
COc1ccccc1N1CCN(CCn2c([O-])nc3cc(-c4ccccc4Cl)[nH]c3c2=O)CC1	ZINC000013641886	562980262	/nfs/dbraw/zinc/98/02/62/562980262.db2.gz	HBDNHWVEDVQHEJ-UHFFFAOYSA-N	-1	0	479.968	3.581	1	0		JHAFRM
CCCCc1nc2ccn(CC(=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013736758	562985917	/nfs/dbraw/zinc/98/59/17/562985917.db2.gz	MEIWZVPKRQJOOT-UHFFFAOYSA-N	-1	0	483.532	3.521	1	0		JHAFRM
O=C([O-])C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000013797783	562993431	/nfs/dbraw/zinc/99/34/31/562993431.db2.gz	ZOJMJLMSZDGBHC-OAQYLSRUSA-N	-1	0	455.919	3.776	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCO3)c1Br	ZINC000013815620	562996319	/nfs/dbraw/zinc/99/63/19/562996319.db2.gz	JNCMNPQOJWALQJ-UHFFFAOYSA-N	-1	0	486.325	3.589	1	0		JHAFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3O)nc2c1	ZINC000014956901	563007748	/nfs/dbraw/zinc/00/77/48/563007748.db2.gz	ZLNHFHLDTQEYRH-INIZCTEOSA-N	-1	0	480.427	3.808	1	0		JHAFRM
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(CCC(C)(C)C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026941978	563037750	/nfs/dbraw/zinc/03/77/50/563037750.db2.gz	AZXHEQRKMBEFRI-QFIPXVFZSA-N	-1	0	491.592	3.869	1	0		JHAFRM
O=C([O-])CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1	ZINC000027212163	563042106	/nfs/dbraw/zinc/04/21/06/563042106.db2.gz	COZGZMCLUAHPHG-KRWDZBQOSA-N	-1	0	456.370	3.644	1	0		JHAFRM
Cn1c(CCNS(=O)(=O)c2ccc(F)cc2)ccc1/C(=C\CCCC(=O)[O-])c1cccnc1	ZINC000027301223	563042337	/nfs/dbraw/zinc/04/23/37/563042337.db2.gz	PWJROBCGVCOUEB-HCDFXORVSA-N	-1	0	471.554	3.767	1	0		JHAFRM
CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2cncn2C)cc1-c1ccccc1C)C(=O)[O-]	ZINC000027518465	563044604	/nfs/dbraw/zinc/04/46/04/563044604.db2.gz	DDTGELIOCFLYLI-QFIPXVFZSA-N	-1	0	480.590	3.513	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccccc1NC(=O)CCC(=O)[O-]	ZINC000027874021	563052551	/nfs/dbraw/zinc/05/25/51/563052551.db2.gz	ZZPUKJZMTWXDMC-HSZRJFAPSA-N	-1	0	467.522	3.753	1	0		JHAFRM
O=C(Nc1cccc2c1O[C@H](c1nnn[n-]1)CO2)c1ccc(OCCCc2ccccc2)cc1	ZINC000028009337	563054687	/nfs/dbraw/zinc/05/46/87/563054687.db2.gz	PICBIHJXRQGHJG-QFIPXVFZSA-N	-1	0	457.490	3.976	1	0		JHAFRM
O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028102478	563056151	/nfs/dbraw/zinc/05/61/51/563056151.db2.gz	BCHRVCDBKIFELQ-LWSSLDFYSA-N	-1	0	476.573	3.621	1	0		JHAFRM
COc1cccc(S(=O)(=O)[N-]N2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@@H]2O)c1	ZINC000028569037	563070211	/nfs/dbraw/zinc/07/02/11/563070211.db2.gz	ZCHNYTASLGQPSB-YMDFIQGPSA-N	-1	0	477.416	3.889	1	0		JHAFRM
COc1ccc(S(=O)(=O)[N-]N2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@H]2O)cc1	ZINC000028568978	563070234	/nfs/dbraw/zinc/07/02/34/563070234.db2.gz	IKPKTJYDFMRUBD-QOBZYLRHSA-N	-1	0	477.416	3.889	1	0		JHAFRM
COc1c(N2CCN(C)[C@@H](c3ccccc3)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000029123321	563094264	/nfs/dbraw/zinc/09/42/64/563094264.db2.gz	RIUGPWCSHMQPQA-HXUWFJFHSA-N	-1	0	451.498	3.675	1	0		JHAFRM
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)[C@@]2(C1)SCC(=O)N2c1nc2ccccc2s1	ZINC000031904701	563108979	/nfs/dbraw/zinc/10/89/79/563108979.db2.gz	XYCSFNVRMIKZEM-IBGZPJMESA-N	-1	0	460.562	3.563	1	0		JHAFRM
Nc1ccc(C[C@H](C(=O)[O-])c2cn(CC[C@@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1	ZINC000038270007	563133676	/nfs/dbraw/zinc/13/36/76/563133676.db2.gz	BJNWWXIWJGTHSF-GMAHTHKFSA-N	-1	0	475.593	3.533	1	0		JHAFRM
C[C@@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1	ZINC000040480893	563144480	/nfs/dbraw/zinc/14/44/80/563144480.db2.gz	XGWPUGOKOZXOCD-CQSZACIVSA-N	-1	0	471.529	3.794	1	0		JHAFRM
CO[C@@H]1[C@H](OC(=O)NCc2ccc(C(=O)[O-])cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	ZINC000045319598	563187903	/nfs/dbraw/zinc/18/79/03/563187903.db2.gz	DAQQSGSNPDYKBD-BOUDZANMSA-N	-1	0	459.539	3.687	1	0		JHAFRM
COc1nc(-c2ccc(S(=O)(=O)[N-]C(=O)Nc3ncc(Br)s3)cc2C)cs1	ZINC000045349452	563191567	/nfs/dbraw/zinc/19/15/67/563191567.db2.gz	VBEKOCDGOZPIRV-UHFFFAOYSA-N	-1	0	489.398	3.857	1	0		JHAFRM
CCCCOc1ccc(-c2ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])c(Cl)c2)cc1	ZINC000049070879	563201230	/nfs/dbraw/zinc/20/12/30/563201230.db2.gz	MBOCUUIWHKYNAC-NRFANRHFSA-N	-1	0	457.891	3.918	1	0		JHAFRM
C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@H](c2cccc(F)c2F)C1	ZINC000049125008	563202934	/nfs/dbraw/zinc/20/29/34/563202934.db2.gz	FYPOBEMFXYEHOZ-GJZGRUSLSA-N	-1	0	482.487	3.852	1	0		JHAFRM
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)cc1	ZINC000061905903	563210381	/nfs/dbraw/zinc/21/03/81/563210381.db2.gz	PCXSDEDHQGDFCW-QHCPKHFHSA-N	-1	0	462.999	3.676	3	0		JHAFRM
CCCCc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)C/C=C/c2ccccc2)cc1	ZINC000061908256	563210770	/nfs/dbraw/zinc/21/07/70/563210770.db2.gz	REVLOZJLMGHQBK-ZQDAFOGCSA-N	-1	0	454.592	3.929	3	0		JHAFRM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cccc(F)c4N4C[C@H](C)C[C@H](C)[C@@H]43)C2=O)cc1	ZINC000036056348	524395152	/nfs/dbraw/zinc/39/51/52/524395152.db2.gz	MHYIXUUGVOGOGQ-XSXFHOMPSA-N	-1	0	451.498	3.511	2	0		JHAFRM
COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])nc(OC)n1	ZINC000013442591	562963629	/nfs/dbraw/zinc/96/36/29/562963629.db2.gz	GRRKLBLJPILSFT-HNNXBMFYSA-N	-1	0	492.319	3.556	1	0		JHAFRM
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@@H+](CCc1ccc(OCc3ccccc3)cc1)C2	ZINC000013491487	562969473	/nfs/dbraw/zinc/96/94/73/562969473.db2.gz	ZPSZKIFZEQHZPZ-UHFFFAOYSA-N	-1	0	480.542	3.649	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccc(Br)cc2)[C@H](O)C[C@@H]1O	ZINC000013602257	562978389	/nfs/dbraw/zinc/97/83/89/562978389.db2.gz	ISYJKGSHEPYCQQ-FSZYPLGISA-N	-1	0	467.400	3.858	1	0		JHAFRM
COc1ccccc1N1CCN(CCn2c([O-])nc3cc(-c4cccc(Cl)c4)[nH]c3c2=O)CC1	ZINC000013641892	562980307	/nfs/dbraw/zinc/98/03/07/562980307.db2.gz	XLQSBZDIAONQNW-UHFFFAOYSA-N	-1	0	479.968	3.581	1	0		JHAFRM
COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([N-]C(=O)C(F)(F)F)CC2	ZINC000013650182	562981188	/nfs/dbraw/zinc/98/11/88/562981188.db2.gz	GNDJEEOMNARHHQ-ZDUSSCGKSA-N	-1	0	455.454	3.824	1	0		JHAFRM
C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)([O-])[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000013807126	562995305	/nfs/dbraw/zinc/99/53/05/562995305.db2.gz	HYHWKYMUCMZAME-OWAUWMPXSA-N	-1	0	494.528	3.900	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C2(Cc3ccc4c(c3)OCO4)OCCO2)c1Cl	ZINC000013815707	562996418	/nfs/dbraw/zinc/99/64/18/562996418.db2.gz	GPXLRTHWGLZAPY-UHFFFAOYSA-N	-1	0	484.939	3.670	1	0		JHAFRM
C[N@@H+]1CCC[C@H]1CCOc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964786	563008961	/nfs/dbraw/zinc/00/89/61/563008961.db2.gz	AAOMCRXLZYHHET-SFHVURJKSA-N	-1	0	458.580	3.928	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)CC(=O)[O-])cc1	ZINC000026817400	563035414	/nfs/dbraw/zinc/03/54/14/563035414.db2.gz	KMBHUXOYNKBAQZ-GCJKJVERSA-N	-1	0	482.581	3.692	1	0		JHAFRM
O=C([O-])CNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3	ZINC000027187010	563040876	/nfs/dbraw/zinc/04/08/76/563040876.db2.gz	VGJQYLJNZLUDFM-DLHXVIFVSA-N	-1	0	498.623	3.899	1	0		JHAFRM
O=C([O-])c1cn(C2CC2)c2c(cc(F)c(N3CCN(c4ccccn4)CC3)c2C(F)F)c1=O	ZINC000027848664	563051767	/nfs/dbraw/zinc/05/17/67/563051767.db2.gz	WNHMYEHPTPIPJB-UHFFFAOYSA-N	-1	0	458.440	3.833	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2sccc2/C=C/c2cc3c(cc2CO)OCO3)c1Br	ZINC000028019861	563055245	/nfs/dbraw/zinc/05/52/45/563055245.db2.gz	MEXKFSLYKSJPDY-NSCUHMNNSA-N	-1	0	499.364	3.999	1	0		JHAFRM
CS(=O)(=O)c1ccc(/C(COC(=O)c2cccnc2)=C(/C(=O)[O-])c2ccc(F)c(F)c2)cc1	ZINC000028476293	563065994	/nfs/dbraw/zinc/06/59/94/563065994.db2.gz	XPOORJOQAUCKJE-DYTRJAOYSA-N	-1	0	473.453	3.616	1	0		JHAFRM
COc1cccc(S(=O)(=O)[N-]N2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@H]2O)c1	ZINC000028569038	563070203	/nfs/dbraw/zinc/07/02/03/563070203.db2.gz	ZCHNYTASLGQPSB-MVMZHWFQSA-N	-1	0	477.416	3.889	1	0		JHAFRM
CC(=O)C[C@H](c1ccccc1)c1c(=O)oc2ccccc2c1SC[C@@H](NC(C)=O)C(=O)[O-]	ZINC000028818560	563080169	/nfs/dbraw/zinc/08/01/69/563080169.db2.gz	LVAOENGTERCJHM-RTBURBONSA-N	-1	0	453.516	3.585	1	0		JHAFRM
Nc1ccc(C[C@H](C(=O)[O-])c2cn(CC[C@H]3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1	ZINC000038270006	563133669	/nfs/dbraw/zinc/13/36/69/563133669.db2.gz	BJNWWXIWJGTHSF-GGAORHGYSA-N	-1	0	475.593	3.533	1	0		JHAFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3cccs3)cc2)cc1	ZINC000040402963	563139603	/nfs/dbraw/zinc/13/96/03/563139603.db2.gz	ZNOXQVCFFIUBDB-QFIPXVFZSA-N	-1	0	476.491	3.802	1	0		JHAFRM
CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)[O-]	ZINC000040933052	563156785	/nfs/dbraw/zinc/15/67/85/563156785.db2.gz	RBJNNOANVBIZFR-RVBGQVTNSA-N	-1	0	482.621	3.505	1	0		JHAFRM
C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])C[C@@H](c2cc(F)cc(F)c2)CC1	ZINC000049035388	563198763	/nfs/dbraw/zinc/19/87/63/563198763.db2.gz	CGDIEFVZLOERLL-GJZGRUSLSA-N	-1	0	482.487	3.852	1	0		JHAFRM
O=C([O-])COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1	ZINC000049073492	563201572	/nfs/dbraw/zinc/20/15/72/563201572.db2.gz	AJSBLCPCJCLSBU-QFDNUGPTSA-N	-1	0	494.572	3.782	1	0		JHAFRM
C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@@H](c2cccc(F)c2F)C1	ZINC000049125021	563202968	/nfs/dbraw/zinc/20/29/68/563202968.db2.gz	FYPOBEMFXYEHOZ-HUUCEWRRSA-N	-1	0	482.487	3.852	1	0		JHAFRM
Cc1cccc2cccc(CC(=O)OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc3ccccc3)c12	ZINC000058582108	563207775	/nfs/dbraw/zinc/20/77/75/563207775.db2.gz	KAFNXHZVLAJBMX-NRFANRHFSA-N	-1	0	463.486	3.573	1	0		JHAFRM
COc1cc2c(cc1OC)[C@H]([C@@H](CS)C(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)[O-])CC2	ZINC000058617999	563208523	/nfs/dbraw/zinc/20/85/23/563208523.db2.gz	HIBPIVPWRILCNY-YFVAEKQCSA-N	-1	0	468.575	3.573	1	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061898744	563209943	/nfs/dbraw/zinc/20/99/43/563209943.db2.gz	FIPHHKQJZQDVAR-NRFANRHFSA-N	-1	0	481.401	3.911	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)Cc2ccccc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1	ZINC000061908656	563210790	/nfs/dbraw/zinc/21/07/90/563210790.db2.gz	WTAXXTMHLJUBEO-RUZDIDTESA-N	-1	0	454.592	3.985	3	0		JHAFRM
[NH3+]CCCC[C@H](O[P@@](=O)([O-])CCCCc1ccccc1)C(=O)N(CC(=O)[O-])c1ccccc1	ZINC000003788773	562928072	/nfs/dbraw/zinc/92/80/72/562928072.db2.gz	QCULNIJPRYWHAE-QFIPXVFZSA-N	-1	0	476.510	3.827	1	0		JHAFRM
Cc1oc(-c2ccccc2)nc1CCS(=O)(=O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1	ZINC000003798430	562928365	/nfs/dbraw/zinc/92/83/65/562928365.db2.gz	GHYJSYDYMARCNC-IBGZPJMESA-N	-1	0	456.545	3.561	1	0		JHAFRM
O=C(NC1CCCCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1O	ZINC000013487255	562967682	/nfs/dbraw/zinc/96/76/82/562967682.db2.gz	ZTEALGGSHRFOOF-UHFFFAOYSA-N	-1	0	491.331	3.788	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccc(Br)cc2)[C@H](O)C[C@@H]1O	ZINC000013602254	562978383	/nfs/dbraw/zinc/97/83/83/562978383.db2.gz	ISYJKGSHEPYCQQ-KPHFSLOISA-N	-1	0	467.400	3.858	1	0		JHAFRM
COc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CCC(=O)[O-])C2=O)c1	ZINC000013732634	562985528	/nfs/dbraw/zinc/98/55/28/562985528.db2.gz	GWCNKUPWOROOTO-XMMPIXPASA-N	-1	0	472.501	3.502	1	0		JHAFRM
CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)[O-])c(C)[nH]1	ZINC000013746794	562988182	/nfs/dbraw/zinc/98/81/82/562988182.db2.gz	ZNUAJMJDLWCJRT-RTWAWAEBSA-N	-1	0	496.612	3.764	1	0		JHAFRM
COc1cccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2)c1	ZINC000013778423	562991186	/nfs/dbraw/zinc/99/11/86/562991186.db2.gz	IAOGVQLLIKLDLH-HSZRJFAPSA-N	-1	0	450.516	3.818	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@@H]1O	ZINC000013815069	562996212	/nfs/dbraw/zinc/99/62/12/562996212.db2.gz	WWSWYXNVCBLWNZ-GQAYNJGASA-N	-1	0	458.473	3.560	1	0		JHAFRM
COc1ccccc1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Br	ZINC000013815555	562996344	/nfs/dbraw/zinc/99/63/44/562996344.db2.gz	SYCOUEQDKJKTQR-UHFFFAOYSA-N	-1	0	472.342	3.869	1	0		JHAFRM
COc1cc([C@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3O)[C@H]2CO)ccc1O	ZINC000014560047	563005956	/nfs/dbraw/zinc/00/59/56/563005956.db2.gz	GFENFUMHFBPKMO-OYLFLEFRSA-N	-1	0	464.426	3.501	1	0		JHAFRM
Cc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)cc1	ZINC000014957026	563007832	/nfs/dbraw/zinc/00/78/32/563007832.db2.gz	FGURUUFOCDEVRF-KRWDZBQOSA-N	-1	0	458.474	3.838	1	0		JHAFRM
COc1ccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)cc1	ZINC000014957079	563007914	/nfs/dbraw/zinc/00/79/14/563007914.db2.gz	XSPQZTPEIVTUKK-KRWDZBQOSA-N	-1	0	474.473	3.538	1	0		JHAFRM
CC(=O)c1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957087	563007938	/nfs/dbraw/zinc/00/79/38/563007938.db2.gz	PEBAPLZXXYWDMC-KRWDZBQOSA-N	-1	0	486.484	3.732	1	0		JHAFRM
CC[NH+](CC)CCC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964675	563008779	/nfs/dbraw/zinc/00/87/79/563008779.db2.gz	PBVCAJNWNZOHDS-UHFFFAOYSA-N	-1	0	473.595	3.735	1	0		JHAFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@H]2c2nnn[n-]2)cc1	ZINC000026574842	563030309	/nfs/dbraw/zinc/03/03/09/563030309.db2.gz	JKCBHCHDWISWIV-ZJSXRUAMSA-N	-1	0	492.587	3.676	1	0		JHAFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@@H]2c2nnn[n-]2)cc1	ZINC000026574837	563030312	/nfs/dbraw/zinc/03/03/12/563030312.db2.gz	JKCBHCHDWISWIV-URXFXBBRSA-N	-1	0	492.587	3.676	1	0		JHAFRM
CC(C)(C)CCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)[O-])C1=O	ZINC000026945736	563037830	/nfs/dbraw/zinc/03/78/30/563037830.db2.gz	PAWTZRIOHIOWBR-NRFANRHFSA-N	-1	0	477.565	3.527	1	0		JHAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2S[C@@H](c2ccc(F)cc2)C4)CC1	ZINC000027098850	563039841	/nfs/dbraw/zinc/03/98/41/563039841.db2.gz	CCBRZLUMKQELMD-GOSISDBHSA-N	-1	0	457.502	3.577	1	0		JHAFRM
O=C([O-])CC[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1	ZINC000027210455	563041963	/nfs/dbraw/zinc/04/19/63/563041963.db2.gz	RCDATCVHPIFQKB-JOCHJYFZSA-N	-1	0	451.567	3.881	1	0		JHAFRM
O=C([O-])C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000027518851	563044613	/nfs/dbraw/zinc/04/46/13/563044613.db2.gz	HRMWQQBRFJMAPM-NRFANRHFSA-N	-1	0	471.918	3.902	1	0		JHAFRM
Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)c(O)c1CC(=O)NCc1ccc(N)nc1C	ZINC000028570416	563070720	/nfs/dbraw/zinc/07/07/20/563070720.db2.gz	DYRUHHUDOIGYEC-UHFFFAOYSA-N	-1	0	488.997	3.608	1	0		JHAFRM
CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(CCCCS(=O)(=O)[O-])c1=O	ZINC000028570926	563070940	/nfs/dbraw/zinc/07/09/40/563070940.db2.gz	FTBGRYNSBDBXOV-UHFFFAOYSA-N	-1	0	470.595	3.915	1	0		JHAFRM
CC(=O)Nc1c(F)c(N2CCc3sccc3C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1	ZINC000028821941	563080861	/nfs/dbraw/zinc/08/08/61/563080861.db2.gz	KTLMMKCHKFEXHP-UHFFFAOYSA-N	-1	0	459.474	3.895	1	0		JHAFRM
COc1cc(C2=NN(C(=O)COc3ccccc3)[C@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)[O-]	ZINC000034867453	563117067	/nfs/dbraw/zinc/11/70/67/563117067.db2.gz	ZDSFQLCSZSPUQO-QHCPKHFHSA-N	-1	0	490.512	3.929	1	0		JHAFRM
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)[O-])c1	ZINC000040413556	563141114	/nfs/dbraw/zinc/14/11/14/563141114.db2.gz	ODBGJCNTAVPIQW-UHFFFAOYSA-N	-1	0	450.516	3.693	1	0		JHAFRM
Cc1ccnc(NCc2cn(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)nn2)c1	ZINC000043176807	563168263	/nfs/dbraw/zinc/16/82/63/563168263.db2.gz	GNNSUMADLWATJP-DEOSSOPVSA-N	-1	0	498.587	3.934	1	0		JHAFRM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cccc(F)c4N4C[C@@H](C)C[C@H](C)[C@@H]43)C2=O)cc1	ZINC000036056349	524395023	/nfs/dbraw/zinc/39/50/23/524395023.db2.gz	MHYIXUUGVOGOGQ-FPLUNSGBSA-N	-1	0	451.498	3.511	2	0		JHAFRM
C[C@@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(c32)S1	ZINC000003801949	562928527	/nfs/dbraw/zinc/92/85/27/562928527.db2.gz	XBGBYSCIQKMONG-CYBMUJFWSA-N	-1	0	457.502	3.799	1	0		JHAFRM
CCN(CC)C(=O)C(=O)c1c[nH]c2ccc([N-]S(=O)(=O)c3cccc4cccnc43)cc12	ZINC000013611794	562979474	/nfs/dbraw/zinc/97/94/74/562979474.db2.gz	QUJQEVWYSDTKRE-UHFFFAOYSA-N	-1	0	450.520	3.568	1	0		JHAFRM
O=C([O-])CN1C(=O)[C@@]2(CC(=O)N(Cc3ccc(Oc4ccccc4)cc3)C2=O)c2cc(Cl)ccc21	ZINC000014976658	563010389	/nfs/dbraw/zinc/01/03/89/563010389.db2.gz	KWYXKZZDLCISSC-AREMUKBSSA-N	-1	0	490.899	3.760	1	0		JHAFRM
Cc1c2cc(C(=O)[O-])ccc2n(CCCCNS(=O)(=O)c2ccc(F)cc2)c1Cn1ccnc1	ZINC000026820709	563035589	/nfs/dbraw/zinc/03/55/89/563035589.db2.gz	UEBYZNFFVOZSLH-UHFFFAOYSA-N	-1	0	484.553	3.791	1	0		JHAFRM
CN(C(=O)OCc1ccccc1)[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000026952001	563037916	/nfs/dbraw/zinc/03/79/16/563037916.db2.gz	XHVCEFCTGFZYJZ-INIZCTEOSA-N	-1	0	468.289	3.831	1	0		JHAFRM
CCCc1c(Cl)c(Cl)ccc1OC[C@@H](O)COc1ccc(/C=C2\NC(=O)[N-]C2=O)cc1	ZINC000027210406	563041914	/nfs/dbraw/zinc/04/19/14/563041914.db2.gz	JBGDGIQFJYHORC-KPYNCUPYSA-N	-1	0	465.333	3.945	1	0		JHAFRM
O=C([O-])/C=C\CCCC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O	ZINC000027625445	563047375	/nfs/dbraw/zinc/04/73/75/563047375.db2.gz	WWXGLANPEUCKKL-BPACVHNLSA-N	-1	0	458.473	3.560	1	0		JHAFRM
O=C([O-])c1cc2c(I)cc3c(c2c(-c2ccc4c(c2)OCO4)c1CO)OCO3	ZINC000028114512	563056600	/nfs/dbraw/zinc/05/66/00/563056600.db2.gz	UEAQYENJHDEXRL-UHFFFAOYSA-N	-1	0	492.221	3.759	1	0		JHAFRM
COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2([N-]C(=O)C(F)(F)F)CC2)c(F)c1	ZINC000028822449	563081170	/nfs/dbraw/zinc/08/11/70/563081170.db2.gz	OEBNCXMFEGYDGE-SNVBAGLBSA-N	-1	0	487.837	3.716	1	0		JHAFRM
O=C(c1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nc[nH]c21)N1CCCCC1	ZINC000029061920	563094000	/nfs/dbraw/zinc/09/40/00/563094000.db2.gz	JQQXYXDJMMLNMI-UHFFFAOYSA-N	-1	0	463.357	3.752	1	0		JHAFRM
CCCCCC[P@](=O)([O-])N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC	ZINC000029334823	563100781	/nfs/dbraw/zinc/10/07/81/563100781.db2.gz	LANGUDIQFDAOQB-VXKWHMMOSA-N	-1	0	478.574	3.711	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2C)OCO3)c1Cl	ZINC000029404537	563102688	/nfs/dbraw/zinc/10/26/88/563102688.db2.gz	NZCBNXIFYOIDAA-UHFFFAOYSA-N	-1	0	455.901	3.788	1	0		JHAFRM
Cc1ccccc1-c1cnc(N(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)[O-]	ZINC000034356986	563113184	/nfs/dbraw/zinc/11/31/84/563113184.db2.gz	KFIPSMBXBXMGGF-NRFANRHFSA-N	-1	0	463.538	3.686	1	0		JHAFRM
Cc1ccc(-c2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801870	563115781	/nfs/dbraw/zinc/11/57/81/563115781.db2.gz	CLASZRHZKWOEPB-QFIPXVFZSA-N	-1	0	463.511	3.575	1	0		JHAFRM
COC(=O)c1ccccc1-c1ccc([C@@H](C)NC(=O)C2([N-]C(=O)C(F)(F)F)CC2)c(F)c1	ZINC000035090735	563119128	/nfs/dbraw/zinc/11/91/28/563119128.db2.gz	ISZPHEGQKPKOQW-GFCCVEGCSA-N	-1	0	452.404	3.668	1	0		JHAFRM
CCCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000035974898	563121628	/nfs/dbraw/zinc/12/16/28/563121628.db2.gz	JIVQMHYHCHVBAN-FGZHOGPDSA-N	-1	0	497.567	3.548	1	0		JHAFRM
COc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000036242969	563124891	/nfs/dbraw/zinc/12/48/91/563124891.db2.gz	ZINRKMQKYFVMPO-KRWDZBQOSA-N	-1	0	474.473	3.538	1	0		JHAFRM
O=C([O-])c1ccc(OC/C=C/Cn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1	ZINC000040564878	563145400	/nfs/dbraw/zinc/14/54/00/563145400.db2.gz	OMEQYHBVTVBHHD-BQYQJAHWSA-N	-1	0	472.497	3.769	1	0		JHAFRM
CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCC3)cc1CO	ZINC000040565823	563145660	/nfs/dbraw/zinc/14/56/60/563145660.db2.gz	LMDBUTZYRWNWRA-UHFFFAOYSA-N	-1	0	493.507	3.754	1	0		JHAFRM
Cc1cc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)ccc1-c1ccc(F)nc1	ZINC000045394399	563195299	/nfs/dbraw/zinc/19/52/99/563195299.db2.gz	MGILTQRFNXGDIM-UHFFFAOYSA-N	-1	0	471.333	3.926	1	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061902691	563209983	/nfs/dbraw/zinc/20/99/83/563209983.db2.gz	CVKUCAXSBWQVBW-FQEVSTJZSA-N	-1	0	467.374	3.521	3	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)CCc2ccc(Cl)cc2Cl)cc1	ZINC000061903718	563210109	/nfs/dbraw/zinc/21/01/09/563210109.db2.gz	UVRRAXWUVNLTDQ-OAQYLSRUSA-N	-1	0	469.390	3.731	3	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)c1	ZINC000061904983	563210247	/nfs/dbraw/zinc/21/02/47/563210247.db2.gz	INGBWYJGBMAREF-MHZLTWQESA-N	-1	0	476.598	3.890	3	0		JHAFRM
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)cc1	ZINC000061905902	563210402	/nfs/dbraw/zinc/21/04/02/563210402.db2.gz	PCXSDEDHQGDFCW-HSZRJFAPSA-N	-1	0	462.999	3.676	3	0		JHAFRM
CC(=O)OC[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C[C@]4(O)COC(=O)C(C)C)CC[C@H]12	ZINC000070455266	291506771	/nfs/dbraw/zinc/50/67/71/291506771.db2.gz	JRVDZOPVESPLJF-JSPZMPKTSA-N	-1	0	464.599	3.957	1	0	biogenic,in-vitro	JHAFRM
C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(-c3cccc(O)c3)c2OC1(C)C	ZINC000085595284	560063829	/nfs/dbraw/zinc/06/38/29/560063829.db2.gz	CGJQCVCEFRUYAU-QGMYECFESA-N	-1	0	466.486	3.955	1	0	biogenic,in-vitro	JHAFRM
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)[O-])ccc43)cnc2n1	ZINC000003820328	562929216	/nfs/dbraw/zinc/92/92/16/562929216.db2.gz	ORMJWSHZQMNLEH-UHFFFAOYSA-N	-1	0	469.505	3.650	1	0	in-vitro	JHAFRM
C[C@@H]([NH3+])[P@](=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013807165	562995302	/nfs/dbraw/zinc/99/53/02/562995302.db2.gz	YXKSGWYTMCYAQI-OWAUWMPXSA-N	-1	0	494.528	3.900	1	0		JHAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)cc21	ZINC000026404038	563027754	/nfs/dbraw/zinc/02/77/54/563027754.db2.gz	IHUXNXVIPZKNNG-UHFFFAOYSA-N	-1	0	471.916	3.517	1	0		JHAFRM
COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@H]([N-]C(=O)C(F)(F)F)CC2	ZINC000026996867	563038783	/nfs/dbraw/zinc/03/87/83/563038783.db2.gz	GNDJEEOMNARHHQ-CYBMUJFWSA-N	-1	0	455.454	3.824	1	0		JHAFRM
O=C([O-])/C=C/CCCC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O	ZINC000027624051	563047377	/nfs/dbraw/zinc/04/73/77/563047377.db2.gz	WWXGLANPEUCKKL-KVFXZULOSA-N	-1	0	458.473	3.560	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccccc1NC(=O)CCC(=O)[O-]	ZINC000027874029	563052549	/nfs/dbraw/zinc/05/25/49/563052549.db2.gz	ZZPUKJZMTWXDMC-QHCPKHFHSA-N	-1	0	467.522	3.753	1	0		JHAFRM
O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028102462	563056141	/nfs/dbraw/zinc/05/61/41/563056141.db2.gz	BCHRVCDBKIFELQ-KIHHCIJBSA-N	-1	0	476.573	3.621	1	0		JHAFRM
CC(C)[C@H](OC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF	ZINC000028135179	563057531	/nfs/dbraw/zinc/05/75/31/563057531.db2.gz	XOYMMUDYVOUBBI-RXVVDRJESA-N	-1	0	460.458	3.550	1	0		JHAFRM
O=C([O-])C[C@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1	ZINC000028385950	563063354	/nfs/dbraw/zinc/06/33/54/563063354.db2.gz	XPCUCEYCQAAQCL-NRFANRHFSA-N	-1	0	465.550	3.598	1	0		JHAFRM
CNC(=O)[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])Cc1ccccc1)C(C)(C)C	ZINC000028761998	563078287	/nfs/dbraw/zinc/07/82/87/563078287.db2.gz	ROFAQOFULLWONA-YADHBBJMSA-N	-1	0	458.539	3.983	1	0		JHAFRM
COC(=O)c1sccc1S(=O)(=O)[N-]c1cc(Br)ccc1C(=O)N1CCCCC1	ZINC000028969401	563089587	/nfs/dbraw/zinc/08/95/87/563089587.db2.gz	ASIDPENANBAGQB-UHFFFAOYSA-N	-1	0	487.397	3.724	1	0		JHAFRM
Cc1ccc(-c2nn(Cc3ccccc3)c([O-])c(C3=NS(=O)(=O)c4ccccc4N3)c2=O)s1	ZINC000029042788	563091909	/nfs/dbraw/zinc/09/19/09/563091909.db2.gz	FNROLTBSCSAOSQ-UHFFFAOYSA-N	-1	0	478.555	3.595	1	0		JHAFRM
C[C@H]1COc2c(N3CCc4ccccc4[C@@H]3C(=O)NC(C)(C)C)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000029126808	563095324	/nfs/dbraw/zinc/09/53/24/563095324.db2.gz	PXJWKMOTGJXUDS-LHSJRXKWSA-N	-1	0	493.535	3.811	1	0		JHAFRM
COc1nc(C)cnc1[N-]S(=O)(=O)c1cccc(C(N)=O)c1-c1ccc(CC(C)C)cc1	ZINC000029208883	563098473	/nfs/dbraw/zinc/09/84/73/563098473.db2.gz	VWGBCLUZCNNOOP-UHFFFAOYSA-N	-1	0	454.552	3.559	1	0		JHAFRM
CCCC(=O)c1cnc(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	ZINC000035953113	563121581	/nfs/dbraw/zinc/12/15/81/563121581.db2.gz	VGMHGUWPHMZGNB-UHFFFAOYSA-N	-1	0	491.422	3.653	1	0		JHAFRM
O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(S(=O)(=O)N2CC3CCC2CC3)cc1	ZINC000038749637	563135357	/nfs/dbraw/zinc/13/53/57/563135357.db2.gz	KTDPNWUTJRIBEI-UHFFFAOYSA-N	-1	0	493.379	3.963	1	0		JHAFRM
COc1cccc(OC)c1-c1cc(C(=O)NCC(=O)[O-])nn1-c1ccnc2cc(Cl)ccc21	ZINC000040866894	563151223	/nfs/dbraw/zinc/15/12/23/563151223.db2.gz	WWZUSEFLMBTSDZ-UHFFFAOYSA-N	-1	0	466.881	3.573	1	0		JHAFRM
Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1C(=O)[O-]	ZINC000040954668	563160509	/nfs/dbraw/zinc/16/05/09/563160509.db2.gz	FHGXQWVKVRXZHN-UHFFFAOYSA-N	-1	0	450.516	3.693	1	0		JHAFRM
COc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)[O-])cc2c1	ZINC000045300465	563185573	/nfs/dbraw/zinc/18/55/73/563185573.db2.gz	VHHPVBYSJIDMJE-HSZRJFAPSA-N	-1	0	457.486	3.855	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061898743	563209936	/nfs/dbraw/zinc/20/99/36/563209936.db2.gz	FIPHHKQJZQDVAR-OAQYLSRUSA-N	-1	0	481.401	3.911	3	0		JHAFRM
COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1OC	ZINC000001325418	194086494	/nfs/dbraw/zinc/08/64/94/194086494.db2.gz	JFLXFFWRPZGRNQ-UHFFFAOYSA-N	-1	0	461.561	3.897	3	0		JHAFRM
CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)O[C@](c1nnn[n-]1)(c1ccccc1)O2	ZINC000000606465	562918660	/nfs/dbraw/zinc/91/86/60/562918660.db2.gz	LAFTWALQBXCEDG-VWLOTQADSA-N	-1	0	453.506	3.926	1	0		JHAFRM
[NH3+]Cc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)[O-])c2c43)c(CC(=O)[O-])c1	ZINC000003811960	562928719	/nfs/dbraw/zinc/92/87/19/562928719.db2.gz	IEFCEOQWXAGOBM-ZDUSSCGKSA-N	-1	0	455.898	3.664	1	0		JHAFRM
[NH3+]Cc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(C(=O)[O-])c2c43)c(OCC(=O)[O-])c1	ZINC000003811965	562928759	/nfs/dbraw/zinc/92/87/59/562928759.db2.gz	XHFPCCAKVFLVPR-ZDUSSCGKSA-N	-1	0	471.897	3.500	1	0		JHAFRM
COc1ccc(CC[C@H]2SC(=O)[N-]C2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000004383672	562933236	/nfs/dbraw/zinc/93/32/36/562933236.db2.gz	LOEYJFJFSQHQDU-QGZVFWFLSA-N	-1	0	452.454	3.928	1	0		JHAFRM
COc1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc(OC)c1	ZINC000006328177	562937176	/nfs/dbraw/zinc/93/71/76/562937176.db2.gz	FWEGMELHERZIEX-NSHDSACASA-N	-1	0	469.357	3.565	1	0		JHAFRM
CCc1c(CC(N)=O)c2cc(OCCC[P@@](=O)([O-])O)ccc2n1Cc1cccc(Cl)c1	ZINC000013445975	562964155	/nfs/dbraw/zinc/96/41/55/562964155.db2.gz	IVZSEHGWSBAWDT-UHFFFAOYSA-N	-1	0	464.886	3.880	1	0		JHAFRM
O=C([O-])[C@H]1C[C@H](NC(=O)Cc2ccccc2)c2c(I)cc(Cl)cc2N1	ZINC000013455374	562964969	/nfs/dbraw/zinc/96/49/69/562964969.db2.gz	NKAVPXODPGTOEN-LSDHHAIUSA-N	-1	0	470.694	3.613	1	0		JHAFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1	ZINC000013472620	562965982	/nfs/dbraw/zinc/96/59/82/562965982.db2.gz	OTRLSMNUUKTGCC-QHCPKHFHSA-N	-1	0	474.561	3.779	1	0		JHAFRM
[NH3+][C@]1(C(=O)[O-])[C@H]2[C@@H](C[C@@H]1OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[C@]2(F)C(=O)[O-]	ZINC000013582259	562975859	/nfs/dbraw/zinc/97/58/59/562975859.db2.gz	OMVRQJQIICFOPM-QBAQHBBDSA-N	-1	0	454.281	3.693	1	0		JHAFRM
O=C([O-])CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(Cl)cc2)C1=O	ZINC000013732618	562985491	/nfs/dbraw/zinc/98/54/91/562985491.db2.gz	ATWKQVLIEKWIPD-JOCHJYFZSA-N	-1	0	462.893	3.756	1	0		JHAFRM
COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCC(=O)[O-])C2=O)c1	ZINC000013732631	562985505	/nfs/dbraw/zinc/98/55/05/562985505.db2.gz	GWCNKUPWOROOTO-DEOSSOPVSA-N	-1	0	472.501	3.502	1	0		JHAFRM
CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)N(C[C@H]1CCCO1)C[C@@H]1CCCO1	ZINC000013747412	562988378	/nfs/dbraw/zinc/98/83/78/562988378.db2.gz	DHXMNCNMFKLDSV-KDURUIRLSA-N	-1	0	467.632	3.960	1	0		JHAFRM
COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(=O)[O-])c2)cc1	ZINC000013761492	562989967	/nfs/dbraw/zinc/98/99/67/562989967.db2.gz	SQJQXLIPEOMOPN-SANMLTNESA-N	-1	0	460.438	3.521	1	0		JHAFRM
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(C(=O)[O-])c2)cc1	ZINC000013761491	562989976	/nfs/dbraw/zinc/98/99/76/562989976.db2.gz	SQJQXLIPEOMOPN-AREMUKBSSA-N	-1	0	460.438	3.521	1	0		JHAFRM
CC(C)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013819767	562997254	/nfs/dbraw/zinc/99/72/54/562997254.db2.gz	MDBNXBYTYXBEOF-SFTDATJTSA-N	-1	0	488.531	3.533	1	0		JHAFRM
O=C(NCCc1ccccc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@](=O)([O-])O	ZINC000027557300	563046524	/nfs/dbraw/zinc/04/65/24/563046524.db2.gz	HOCVXASZKIVCBN-NRFANRHFSA-N	-1	0	452.447	3.581	1	0		JHAFRM
O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])Oc1ccccc1	ZINC000027559726	563046688	/nfs/dbraw/zinc/04/66/88/563046688.db2.gz	KQQQDEPAGWLQFV-QHCPKHFHSA-N	-1	0	482.473	3.667	1	0		JHAFRM
COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1C(=O)NCCc1ccc(C(F)(F)F)cc1	ZINC000027624515	563047368	/nfs/dbraw/zinc/04/73/68/563047368.db2.gz	LDKHQPSIPJMXGV-QGZVFWFLSA-N	-1	0	452.454	3.581	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)CCC(=O)[O-])cc1	ZINC000027872129	563052393	/nfs/dbraw/zinc/05/23/93/563052393.db2.gz	ZXFCOVHRKIMKGM-QHCPKHFHSA-N	-1	0	452.507	3.997	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCCCC(=O)[O-])cc1	ZINC000028363925	563061890	/nfs/dbraw/zinc/06/18/90/563061890.db2.gz	HWUVGMDIZJKRNZ-HSZRJFAPSA-N	-1	0	494.592	3.934	1	0		JHAFRM
O=C([O-])c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1	ZINC000028569944	563070600	/nfs/dbraw/zinc/07/06/00/563070600.db2.gz	NEDNUNSDKCQPFA-UHFFFAOYSA-N	-1	0	470.529	3.720	1	0		JHAFRM
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@@H](C)C(=O)[O-])cc2)cc1	ZINC000028967196	563089433	/nfs/dbraw/zinc/08/94/33/563089433.db2.gz	WIENENPMVANVOX-ZDUSSCGKSA-N	-1	0	469.441	3.550	1	0		JHAFRM
O=C([O-])C[C@@H]1CC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21	ZINC000029128586	563096330	/nfs/dbraw/zinc/09/63/30/563096330.db2.gz	RFSKOWNIHJBANN-SFHVURJKSA-N	-1	0	483.528	3.918	1	0		JHAFRM
COc1ccccc1CC(=O)N1C[C@@H]2[C@](C(=O)[O-])(C1)[C@]1(O)CC[C@@]2(c2ccccc2)c2ccccc21	ZINC000029489236	563105735	/nfs/dbraw/zinc/10/57/35/563105735.db2.gz	RJASOSFZMINXTC-YSGRNVAOSA-N	-1	0	483.564	3.748	1	0		JHAFRM
Cc1noc(C)c1CN1[C@H](c2c(C)n(CC(=O)[O-])c3ccccc32)c2ccccc2S1(=O)=O	ZINC000049035351	563198703	/nfs/dbraw/zinc/19/87/03/563198703.db2.gz	HQFPBACBJRESKZ-DEOSSOPVSA-N	-1	0	465.531	3.933	1	0	in-vivo	JHAFRM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(n4cc(-c5ccccc5)nn4)CC3)c(F)cc2c1=O	ZINC000049049501	563199847	/nfs/dbraw/zinc/19/98/47/563199847.db2.gz	OLKFORPZMPLVCI-UHFFFAOYSA-N	-1	0	474.496	3.669	1	0		JHAFRM
C[C@@H](C(=O)OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)c1cccc2ccccc21	ZINC000058582614	563207840	/nfs/dbraw/zinc/20/78/40/563207840.db2.gz	GBUOELUQEAHDHL-VGSWGCGISA-N	-1	0	463.486	3.825	1	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061897014	563209837	/nfs/dbraw/zinc/20/98/37/563209837.db2.gz	UWENAOJXPIHWHD-IBGZPJMESA-N	-1	0	487.430	3.973	3	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1	ZINC000061897622	563209889	/nfs/dbraw/zinc/20/98/89/563209889.db2.gz	OIEOOSZWONIDGZ-SANMLTNESA-N	-1	0	462.571	3.701	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061905315	563210311	/nfs/dbraw/zinc/21/03/11/563210311.db2.gz	SHBNUQASFNWRQA-SANMLTNESA-N	-1	0	462.571	3.582	3	0		JHAFRM
CCCCOc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1	ZINC000061907866	563210707	/nfs/dbraw/zinc/21/07/07/563210707.db2.gz	JXYBKNHHNOJVJD-QHCPKHFHSA-N	-1	0	478.998	3.558	3	0		JHAFRM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(OC)c(OC)c3)c21	ZINC000002928075	194172369	/nfs/dbraw/zinc/17/23/69/194172369.db2.gz	HCSOFKIGXQDNAV-UHFFFAOYSA-N	-1	0	469.357	3.566	1	0		JHAFRM
O=C(Nc1nccs1)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1	ZINC000002469066	562925583	/nfs/dbraw/zinc/92/55/83/562925583.db2.gz	AKLPTIRFKHVFSH-ZDUSSCGKSA-N	-1	0	458.384	3.625	3	0		JHAFRM
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1	ZINC000004001710	562931823	/nfs/dbraw/zinc/93/18/23/562931823.db2.gz	QLPNSMOQPWPYDV-UHFFFAOYSA-N	-1	0	474.970	3.708	3	0		JHAFRM
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1	ZINC000004522133	562933430	/nfs/dbraw/zinc/93/34/30/562933430.db2.gz	MKBWSKAVMHFVBD-WAIKUNEKSA-N	-1	0	495.605	3.677	3	0		JHAFRM
COc1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc(OC)c1	ZINC000006328176	562937274	/nfs/dbraw/zinc/93/72/74/562937274.db2.gz	FWEGMELHERZIEX-LLVKDONJSA-N	-1	0	469.357	3.565	1	0		JHAFRM
COCCCC[C@]1(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)[O-])CCCO1	ZINC000013442271	562963541	/nfs/dbraw/zinc/96/35/41/562963541.db2.gz	FPKILHQBPJHCHS-KDYSTLNUSA-N	-1	0	485.577	3.849	1	0		JHAFRM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ncc(C)s3)CCCO2)C(=O)[O-])cc1	ZINC000013442321	562963596	/nfs/dbraw/zinc/96/35/96/562963596.db2.gz	CXSIVJHZBHTFAQ-AFMDSPMNSA-N	-1	0	496.585	3.954	1	0		JHAFRM
O=C([O-])[C@H]1C[C@H](NC(=O)Cc2ccccc2)c2c(Cl)cc(I)cc2N1	ZINC000013455378	562964983	/nfs/dbraw/zinc/96/49/83/562964983.db2.gz	PIFYHAKCJMSHQR-LSDHHAIUSA-N	-1	0	470.694	3.613	1	0		JHAFRM
O=C([O-])CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(Cl)cc2)C1=O	ZINC000013732622	562985485	/nfs/dbraw/zinc/98/54/85/562985485.db2.gz	ATWKQVLIEKWIPD-QFIPXVFZSA-N	-1	0	462.893	3.756	1	0		JHAFRM
O=C([O-])CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])OCc1ccccc1	ZINC000013734523	562985780	/nfs/dbraw/zinc/98/57/80/562985780.db2.gz	MJTAUYCTMXXZRR-DEOSSOPVSA-N	-1	0	496.500	3.805	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@H](O)[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	ZINC000013815065	562996242	/nfs/dbraw/zinc/99/62/42/562996242.db2.gz	WWSWYXNVCBLWNZ-CKXUUTQHSA-N	-1	0	458.473	3.560	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Br	ZINC000013815644	562996380	/nfs/dbraw/zinc/99/63/80/562996380.db2.gz	YBFXNLMUNIECJZ-UHFFFAOYSA-N	-1	0	485.337	3.762	1	0		JHAFRM
CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1[C@H](O)CC(=O)[O-]	ZINC000013832856	563000169	/nfs/dbraw/zinc/00/01/69/563000169.db2.gz	BLZJUMPWQGMUEQ-JOCHJYFZSA-N	-1	0	458.522	3.853	1	0		JHAFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(F)cc(F)c4)c3O)nc2c1	ZINC000014956897	563007744	/nfs/dbraw/zinc/00/77/44/563007744.db2.gz	ZLNHFHLDTQEYRH-MRXNPFEDSA-N	-1	0	480.427	3.808	1	0		JHAFRM
CC[NH+](CC)CC[S@@](=O)c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964754	563008994	/nfs/dbraw/zinc/00/89/94/563008994.db2.gz	IKZNWNKZLIJMJT-YTTGMZPUSA-N	-1	0	496.626	3.653	1	0		JHAFRM
COC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl	ZINC000026155213	563022550	/nfs/dbraw/zinc/02/25/50/563022550.db2.gz	LHCOHQUVWQVFLV-UHFFFAOYSA-N	-1	0	469.928	3.846	1	0		JHAFRM
CCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)[O-])cc1	ZINC000027849832	563051870	/nfs/dbraw/zinc/05/18/70/563051870.db2.gz	HAHHIXSSNVIPTB-GOTSBHOMSA-N	-1	0	452.551	3.559	1	0		JHAFRM
O=S(=O)([N-]S(=O)(=O)N[C@@H]1CCCC[C@H]1c1ccccc1)N[C@@H]1CCCC[C@@H]1c1ccccc1	ZINC000028241716	563058744	/nfs/dbraw/zinc/05/87/44/563058744.db2.gz	XEFOFHQDVUAREL-UEQSERJNSA-N	-1	0	491.679	3.698	1	0		JHAFRM
C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000028358357	563061540	/nfs/dbraw/zinc/06/15/40/563061540.db2.gz	BYLAPBQVCLRTRM-VSHDFMQUSA-N	-1	0	471.642	3.571	1	0		JHAFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2	ZINC000036330713	563125969	/nfs/dbraw/zinc/12/59/69/563125969.db2.gz	ZHYFMVZSMDLLGF-HNUKHCCRSA-N	-1	0	455.599	3.627	1	0		JHAFRM
O=C([O-])c1cn(OCc2ccccc2)c2ccc3c(sc(=O)n3Cc3ccccc3)c2c1=O	ZINC000039215010	563136485	/nfs/dbraw/zinc/13/64/85/563136485.db2.gz	RJBOIEAHZFPQQQ-UHFFFAOYSA-N	-1	0	458.495	3.753	1	0		JHAFRM
CC(C)c1c(C(=O)NCc2ccccc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2	ZINC000040421231	563141533	/nfs/dbraw/zinc/14/15/33/563141533.db2.gz	OHZSHBMDEVHSIV-NHCUHLMSSA-N	-1	0	470.610	3.787	1	0		JHAFRM
O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)n1[n-]c(=O)c2cc(Br)ccc21	ZINC000040423937	563142559	/nfs/dbraw/zinc/14/25/59/563142559.db2.gz	ZZTBKFFNMGGMNA-UHFFFAOYSA-N	-1	0	498.358	3.944	1	0		JHAFRM
CC(C)C[C@H](C[P@](=O)([O-])[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040640988	563147308	/nfs/dbraw/zinc/14/73/08/563147308.db2.gz	KVRRGVFZPUJEMM-QDSKXPNFSA-N	-1	0	499.548	3.740	1	0		JHAFRM
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)[N-]S(=O)(=O)c2ccccc2Cl)cc1	ZINC000061896501	563209787	/nfs/dbraw/zinc/20/97/87/563209787.db2.gz	GOUKKRCSRDJPQA-QHCPKHFHSA-N	-1	0	462.999	3.676	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	ZINC000061905564	563210350	/nfs/dbraw/zinc/21/03/50/563210350.db2.gz	RZFPPEHDLUUKBG-LJQANCHMSA-N	-1	0	475.781	3.685	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061906588	563210523	/nfs/dbraw/zinc/21/05/23/563210523.db2.gz	VZXPDDSXWOLYGD-OAQYLSRUSA-N	-1	0	482.936	3.536	3	0		JHAFRM
CC(C)(C)c1cc([C@@H]2c3cc4c(cc3O[C@](O)(CO)[C@H]2C(=O)[O-])OCO4)cc(C(C)(C)C)c1O	ZINC000001614342	562921613	/nfs/dbraw/zinc/92/16/13/562921613.db2.gz	MYNFMXSVVSVEMA-IPVFLDMMSA-N	-1	0	472.534	3.622	1	0		JHAFRM
[NH3+]CCCC[C@H](O[P@@](=O)([O-])CCCCc1ccccc1)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000003788777	562928065	/nfs/dbraw/zinc/92/80/65/562928065.db2.gz	XZOFDMDOSZTUKC-MLCQCVOFSA-N	-1	0	494.569	3.953	1	0		JHAFRM
CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)O[C@@](c1nnn[n-]1)(c1ccccc1)O2	ZINC000003788734	562928074	/nfs/dbraw/zinc/92/80/74/562928074.db2.gz	LAFTWALQBXCEDG-RUZDIDTESA-N	-1	0	453.506	3.926	1	0		JHAFRM
C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)c1)C(=O)[O-]	ZINC000013436788	562962436	/nfs/dbraw/zinc/96/24/36/562962436.db2.gz	DEDJXJGXINGTOV-CQSZACIVSA-N	-1	0	479.518	3.625	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(C(=O)NCC(=O)[O-])c2)cc1	ZINC000013474609	562966759	/nfs/dbraw/zinc/96/67/59/562966759.db2.gz	VRIFJRKPGQZHJW-UHFFFAOYSA-N	-1	0	460.490	3.635	1	0		JHAFRM
COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(C)cc1)CC(=O)[O-]	ZINC000013558497	562974421	/nfs/dbraw/zinc/97/44/21/562974421.db2.gz	GOFLUZCVSLWGBX-PKTZIBPZSA-N	-1	0	488.625	3.543	1	0		JHAFRM
C[C@H]([NH3+])[P@](=O)([O-])C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013807167	562995315	/nfs/dbraw/zinc/99/53/15/562995315.db2.gz	YXKSGWYTMCYAQI-WVQWTBLQSA-N	-1	0	494.528	3.900	1	0		JHAFRM
CCCCC1=NC2(CC[NH+](CC(=O)[O-])CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013833581	563000599	/nfs/dbraw/zinc/00/05/99/563000599.db2.gz	JTMFSHYNCXRJGZ-UHFFFAOYSA-N	-1	0	477.561	3.902	1	0		JHAFRM
CN(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000013833956	563000717	/nfs/dbraw/zinc/00/07/17/563000717.db2.gz	GVZUOJWJKSNJNR-XICOBVEKSA-N	-1	0	457.477	3.619	1	0		JHAFRM
Cc1oc(-c2ccccc2)nc1CCS(=O)(=O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1	ZINC000013887737	563004197	/nfs/dbraw/zinc/00/41/97/563004197.db2.gz	GHYJSYDYMARCNC-LJQANCHMSA-N	-1	0	456.545	3.561	1	0		JHAFRM
COc1cc([C@@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3O)[C@@H]2CO)ccc1O	ZINC000014560038	563005979	/nfs/dbraw/zinc/00/59/79/563005979.db2.gz	GFENFUMHFBPKMO-OWJWWREXSA-N	-1	0	464.426	3.501	1	0		JHAFRM
CC[NH+](CC)CCOC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964723	563008750	/nfs/dbraw/zinc/00/87/50/563008750.db2.gz	TZULBJXWFPUTCO-UHFFFAOYSA-N	-1	0	489.594	3.955	1	0		JHAFRM
O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc4c(c3)ON[C@@]4(O)C(F)(F)F)ccc21	ZINC000014977238	563010565	/nfs/dbraw/zinc/01/05/65/563010565.db2.gz	JXUHAEOELQCJNF-QKKBWIMNSA-N	-1	0	453.413	3.643	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2sccc2C(=O)Cc2cc3c(cc2C)OCO3)c1Cl	ZINC000026978973	563038570	/nfs/dbraw/zinc/03/85/70/563038570.db2.gz	SWOBCLGSVXXLQF-UHFFFAOYSA-N	-1	0	454.913	3.961	1	0		JHAFRM
O=C([O-])CNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3	ZINC000027187004	563040848	/nfs/dbraw/zinc/04/08/48/563040848.db2.gz	VGJQYLJNZLUDFM-ZTMQGCQESA-N	-1	0	498.623	3.899	1	0		JHAFRM
O=C([O-])CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])OCc1ccccc1	ZINC000027558443	563046655	/nfs/dbraw/zinc/04/66/55/563046655.db2.gz	MJTAUYCTMXXZRR-XMMPIXPASA-N	-1	0	496.500	3.805	1	0		JHAFRM
Cc1nn(Cc2ccccc2)c(=O)c2nc(CCCC(=O)[O-])n3nc(-c4ccccc4)cc3c12	ZINC000028523417	563066747	/nfs/dbraw/zinc/06/67/47/563066747.db2.gz	GYMVWZYQTHZSRE-UHFFFAOYSA-N	-1	0	453.502	3.870	1	0		JHAFRM
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)[O-])C[C@@H]3O	ZINC000028702439	563074625	/nfs/dbraw/zinc/07/46/25/563074625.db2.gz	XEANQAQYKLEUGE-WBMJQRKESA-N	-1	0	451.903	3.881	1	0		JHAFRM
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NO[C@H](C)C(=O)[O-])cc2)cc1	ZINC000028967189	563089455	/nfs/dbraw/zinc/08/94/55/563089455.db2.gz	WIENENPMVANVOX-CYBMUJFWSA-N	-1	0	469.441	3.550	1	0		JHAFRM
CCOCC[C@@]1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)[N-]C(=O)NC1=O	ZINC000028975584	563090144	/nfs/dbraw/zinc/09/01/44/563090144.db2.gz	RFQHKNUEBCERKP-UHFFFAOYSA-N	-1	0	463.284	3.992	1	0		JHAFRM
O=C(c1ccc(Br)cc1[N-]S(=O)(=O)c1cccc2nccnc21)N1CCCCC1	ZINC000029062532	563094009	/nfs/dbraw/zinc/09/40/09/563094009.db2.gz	ACSGDPPWRUXBPD-UHFFFAOYSA-N	-1	0	475.368	3.819	1	0		JHAFRM
O=C([O-])C[C@H]1NC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21	ZINC000029128479	563096199	/nfs/dbraw/zinc/09/61/99/563096199.db2.gz	NZJGUOQPKYELQI-OAQYLSRUSA-N	-1	0	484.516	3.668	1	0		JHAFRM
CSCC[C@H](NC(=O)c1cccc(CN(CCc2ccccc2)Cc2c[nH]cn2)c1)C(=O)[O-]	ZINC000029569482	563107655	/nfs/dbraw/zinc/10/76/55/563107655.db2.gz	XWLQXZUXOJDPQY-QHCPKHFHSA-N	-1	0	466.607	3.591	1	0		JHAFRM
COc1cccc([C@H]2O[C@H](CC(=O)[O-])C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC	ZINC000038281456	563133768	/nfs/dbraw/zinc/13/37/68/563133768.db2.gz	JIGKRELXCKTDLL-TZIWHRDSSA-N	-1	0	477.941	3.672	1	0		JHAFRM
CS(=O)(=O)Nc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1	ZINC000040488544	563144508	/nfs/dbraw/zinc/14/45/08/563144508.db2.gz	UUJIDSNAJUHPBN-JCVNQNCUSA-N	-1	0	470.334	3.656	1	0		JHAFRM
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)[O-])cc2)n1	ZINC000043197741	563168453	/nfs/dbraw/zinc/16/84/53/563168453.db2.gz	WORXKOOYMZPIGP-IBGZPJMESA-N	-1	0	489.359	3.872	1	0		JHAFRM
O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)CC[C@@H](c2cccc(F)c2)C1	ZINC000049035956	563198803	/nfs/dbraw/zinc/19/88/03/563198803.db2.gz	ZODXLROJVMPXGA-CQSZACIVSA-N	-1	0	454.433	3.765	1	0		JHAFRM
O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1CO)C2=O	ZINC000049785631	563203796	/nfs/dbraw/zinc/20/37/96/563203796.db2.gz	XSQRMGMAJUHFIQ-UHFFFAOYSA-N	-1	0	450.834	3.583	1	0		JHAFRM
Cc1ccc(F)c(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1	ZINC000061903949	563210162	/nfs/dbraw/zinc/21/01/62/563210162.db2.gz	HYUSZONFOUGRKE-SANMLTNESA-N	-1	0	480.561	3.840	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)C/C=C/c1ccccc1	ZINC000061907307	563210608	/nfs/dbraw/zinc/21/06/08/563210608.db2.gz	JFHWBBWKLXKONS-FNNXTJRKSA-N	-1	0	480.508	3.746	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061907717	563210688	/nfs/dbraw/zinc/21/06/88/563210688.db2.gz	YZGGEMYPPMTPFY-NRFANRHFSA-N	-1	0	481.401	3.662	3	0		JHAFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000061908945	563210848	/nfs/dbraw/zinc/21/08/48/563210848.db2.gz	JSOSOVQISVPGRJ-QFIPXVFZSA-N	-1	0	497.539	3.816	3	0		JHAFRM
CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)[O-])cc1	ZINC000002925503	194171353	/nfs/dbraw/zinc/17/13/53/194171353.db2.gz	DDOPYKKRDVQCDA-UHFFFAOYSA-N	-1	0	461.565	3.842	3	0		JHAFRM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cc(OC)cc(OC)c3)c21	ZINC000002928088	194172259	/nfs/dbraw/zinc/17/22/59/194172259.db2.gz	WATCLSAKZOSLKD-UHFFFAOYSA-N	-1	0	469.357	3.566	1	0		JHAFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000008398341	562939022	/nfs/dbraw/zinc/93/90/22/562939022.db2.gz	RCQXLDQDNHSYCK-QRELIOSTSA-N	-1	0	474.601	3.742	3	0		JHAFRM
O=C([O-])Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000012358469	562959700	/nfs/dbraw/zinc/95/97/00/562959700.db2.gz	DHJJYRJNQKTFND-QHCPKHFHSA-N	-1	0	461.470	3.806	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2nnc(SCC(=O)[O-])s2)cc1	ZINC000013474612	562966733	/nfs/dbraw/zinc/96/67/33/562966733.db2.gz	HMUZIJUQPIVOID-UHFFFAOYSA-N	-1	0	457.537	3.848	1	0		JHAFRM
CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000013537730	562972843	/nfs/dbraw/zinc/97/28/43/562972843.db2.gz	IFWHRSAJDUCTAY-ANFUCANNSA-N	-1	0	470.610	3.599	1	0		JHAFRM
COc1cc(OC)cc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccc(Cl)cc32)c1	ZINC000013561018	562975482	/nfs/dbraw/zinc/97/54/82/562975482.db2.gz	VGSKFGCGPLNHJZ-RSXGOPAZSA-N	-1	0	496.947	3.699	1	0		JHAFRM
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)c2ccccc2)C(=O)[O-])cc1	ZINC000013587684	562977250	/nfs/dbraw/zinc/97/72/50/562977250.db2.gz	YWKADOPMUBHRJH-QFIPXVFZSA-N	-1	0	460.596	3.695	1	0		JHAFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2)cc1	ZINC000013778420	562991247	/nfs/dbraw/zinc/99/12/47/562991247.db2.gz	YLMQYIQDNAUTDZ-HSZRJFAPSA-N	-1	0	450.516	3.818	1	0		JHAFRM
O=C([O-])C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1	ZINC000013797814	562993495	/nfs/dbraw/zinc/99/34/95/562993495.db2.gz	VOORVZQGMACJHE-OAQYLSRUSA-N	-1	0	453.541	3.607	1	0		JHAFRM
O=C([O-])CNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3	ZINC000027187016	563040845	/nfs/dbraw/zinc/04/08/45/563040845.db2.gz	VGJQYLJNZLUDFM-NVLOXTFYSA-N	-1	0	498.623	3.899	1	0		JHAFRM
O=C([O-])CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1	ZINC000027212159	563042140	/nfs/dbraw/zinc/04/21/40/563042140.db2.gz	COZGZMCLUAHPHG-QGZVFWFLSA-N	-1	0	456.370	3.644	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1cccc(NC(=O)CCC(=O)[O-])c1	ZINC000027861060	563052162	/nfs/dbraw/zinc/05/21/62/563052162.db2.gz	QOKZYAXDXKNBBJ-HSZRJFAPSA-N	-1	0	467.522	3.753	1	0		JHAFRM
CC(C)[C@H](OC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](CC(=O)[O-])C(=O)CF	ZINC000028135182	563057598	/nfs/dbraw/zinc/05/75/98/563057598.db2.gz	XOYMMUDYVOUBBI-NQIIRXRSSA-N	-1	0	460.458	3.550	1	0		JHAFRM
CC(=O)O[C@]12CCC(C(=O)OC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O	ZINC000028966532	563089387	/nfs/dbraw/zinc/08/93/87/563089387.db2.gz	UYYDTDGBJFEUKA-XHFMZKHVSA-N	-1	0	460.523	3.649	1	0		JHAFRM
CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)C[P@](=O)([O-])Cc1ccccc1	ZINC000028973926	563089945	/nfs/dbraw/zinc/08/99/45/563089945.db2.gz	WWJADSQJTLFWMU-JTHBVZDNSA-N	-1	0	474.538	3.601	1	0		JHAFRM
O=C([O-])C[C@H]1CC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc21	ZINC000029128587	563096298	/nfs/dbraw/zinc/09/62/98/563096298.db2.gz	RFSKOWNIHJBANN-GOSISDBHSA-N	-1	0	483.528	3.918	1	0		JHAFRM
O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(c3cc5c(s3)CCOC5)C4)C(=O)N12	ZINC000034717630	563114705	/nfs/dbraw/zinc/11/47/05/563114705.db2.gz	KIBIIJXINDFXSV-BHBFUXRTSA-N	-1	0	458.586	3.670	1	0		JHAFRM
COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)CCC(=O)[O-])C(C)C)cc3)o2)cc1	ZINC000034801786	563115725	/nfs/dbraw/zinc/11/57/25/563115725.db2.gz	ZCERGCHRYHXHNX-QHCPKHFHSA-N	-1	0	486.546	3.754	1	0		JHAFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2cccc(-c3ccccc3)c2)cc1	ZINC000040403771	563139799	/nfs/dbraw/zinc/13/97/99/563139799.db2.gz	HNUMNOXATVCULK-DEOSSOPVSA-N	-1	0	470.462	3.740	1	0		JHAFRM
O=C([O-])COc1cccc2c1[C@@H](O)C[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2	ZINC000040567255	563146033	/nfs/dbraw/zinc/14/60/33/563146033.db2.gz	XXDPZQAVYHVWAV-LVXARBLLSA-N	-1	0	463.486	3.836	1	0		JHAFRM
O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)CC[C@H](c2cc(F)cc(F)c2)C1	ZINC000049036223	563198938	/nfs/dbraw/zinc/19/89/38/563198938.db2.gz	IAJTUIHGKLJANS-LBPRGKRZSA-N	-1	0	472.423	3.904	1	0		JHAFRM
O=C([O-])COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1	ZINC000049073490	563201591	/nfs/dbraw/zinc/20/15/91/563201591.db2.gz	AJSBLCPCJCLSBU-MZANGIHLSA-N	-1	0	494.572	3.782	1	0		JHAFRM
O=C([O-])CNc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1	ZINC000059069702	563208743	/nfs/dbraw/zinc/20/87/43/563208743.db2.gz	YLODXNZMRTUOCX-UHFFFAOYSA-N	-1	0	482.335	3.532	1	0		JHAFRM
CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1	ZINC000061904735	563210219	/nfs/dbraw/zinc/21/02/19/563210219.db2.gz	OCRANXPKYNVELZ-HSZRJFAPSA-N	-1	0	462.999	3.676	3	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1	ZINC000061907585	563210666	/nfs/dbraw/zinc/21/06/66/563210666.db2.gz	SWFNFUNCTKNQAI-AREMUKBSSA-N	-1	0	462.571	3.701	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061908082	563210729	/nfs/dbraw/zinc/21/07/29/563210729.db2.gz	QJKFXIXLIOJIRK-GOSISDBHSA-N	-1	0	473.403	3.583	3	0		JHAFRM
O=C([O-])CCc1ccccc1C[C@@H]1OCO[C@@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1	ZINC000000606748	562918715	/nfs/dbraw/zinc/91/87/15/562918715.db2.gz	MWQOKLJIUWWZJC-GMAHTHKFSA-N	-1	0	484.936	3.974	1	0		JHAFRM
COc1cccc(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Br)c1	ZINC000001540812	562920835	/nfs/dbraw/zinc/92/08/35/562920835.db2.gz	SYCPGPBCEDENBL-UHFFFAOYSA-N	-1	0	472.342	3.869	1	0		JHAFRM
COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000002047584	562924650	/nfs/dbraw/zinc/92/46/50/562924650.db2.gz	HVNXYZZCSQONQC-OAHLLOKOSA-N	-1	0	474.473	3.538	1	0	in-vivo	JHAFRM
C[C@](O)(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)[O-])c1	ZINC000003783182	562927950	/nfs/dbraw/zinc/92/79/50/562927950.db2.gz	PGOWTYFIKKGJRC-DEOSSOPVSA-N	-1	0	488.993	3.529	1	0		JHAFRM
CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-]	ZINC000003916593	562929817	/nfs/dbraw/zinc/92/98/17/562929817.db2.gz	YBKFCWABWAQJTN-VQTJNVASSA-N	-1	0	497.400	3.606	1	0		JHAFRM
COc1cc(OC)c(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CC(=O)[O-])cc1Cl	ZINC000008609257	562947293	/nfs/dbraw/zinc/94/72/93/562947293.db2.gz	HMSPEWPAANWIEX-INIZCTEOSA-N	-1	0	464.902	3.980	1	0		JHAFRM
O=C([O-])Cc1cc(Br)c(OCCN2c3sccc3OCC2=O)c(Br)c1	ZINC000012358223	562959511	/nfs/dbraw/zinc/95/95/11/562959511.db2.gz	PZMUHUDGBQZYRJ-UHFFFAOYSA-N	-1	0	491.157	3.705	1	0		JHAFRM
CCCn1c(CCCc2ccc(OC(C)(C)C(=O)[O-])cc2)nn(Cc2cccc(OC)c2)c1=O	ZINC000012358347	562959667	/nfs/dbraw/zinc/95/96/67/562959667.db2.gz	OLSNNSDAOCWUDV-UHFFFAOYSA-N	-1	0	467.566	3.929	1	0		JHAFRM
O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000013177838	562961870	/nfs/dbraw/zinc/96/18/70/562961870.db2.gz	BCXHIWWUQGYKCT-UHFFFAOYSA-N	-1	0	467.341	3.574	1	0		JHAFRM
CSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2cccnc2)cc1-c1ccccc1)C(=O)[O-]	ZINC000013781617	562992273	/nfs/dbraw/zinc/99/22/73/562992273.db2.gz	OBEUKOHYPUKGHH-QFIPXVFZSA-N	-1	0	484.599	3.659	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2cccc(O)c2)c1Br	ZINC000013815636	562996350	/nfs/dbraw/zinc/99/63/50/562996350.db2.gz	KSQKEFQVXCELPS-UHFFFAOYSA-N	-1	0	458.315	3.566	1	0		JHAFRM
COCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832277	562999629	/nfs/dbraw/zinc/99/96/29/562999629.db2.gz	CQVYWHLMVCYJCP-UHFFFAOYSA-N	-1	0	454.490	3.819	1	0		JHAFRM
CC(=O)c1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957083	563007909	/nfs/dbraw/zinc/00/79/09/563007909.db2.gz	PEBAPLZXXYWDMC-QGZVFWFLSA-N	-1	0	486.484	3.732	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCCC[C@H](O)c2ccccc2)[C@@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027206993	563041744	/nfs/dbraw/zinc/04/17/44/563041744.db2.gz	UROAMHSJIOUOAF-NZQKXSOJSA-N	-1	0	454.523	3.962	1	0		JHAFRM
COc1ccc(S(=O)(=O)[N-]N2C(=S)S/C(=C\c3ccc(Cl)c(Cl)c3)[C@@H]2O)cc1	ZINC000028568977	563070229	/nfs/dbraw/zinc/07/02/29/563070229.db2.gz	IKPKTJYDFMRUBD-TYWAAFNRSA-N	-1	0	477.416	3.889	1	0		JHAFRM
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NOCCC(=O)[O-])cc2)cc1	ZINC000028967183	563089492	/nfs/dbraw/zinc/08/94/92/563089492.db2.gz	YJZMNUBOOFPLKI-UHFFFAOYSA-N	-1	0	469.441	3.551	1	0		JHAFRM
C[C@@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000029126904	563095362	/nfs/dbraw/zinc/09/53/62/563095362.db2.gz	AXECXXADYKFQDU-CYBMUJFWSA-N	-1	0	472.900	3.934	1	0		JHAFRM
CC(C)C[C@H]([NH2+][C@@H](CCCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000029406328	563102880	/nfs/dbraw/zinc/10/28/80/563102880.db2.gz	DSXKSFIYYZVWMO-SDHOMARFSA-N	-1	0	493.604	3.760	1	0		JHAFRM
O=C([O-])[C@@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000034801865	563115775	/nfs/dbraw/zinc/11/57/75/563115775.db2.gz	GNAOSQHBSOBWJQ-OAQYLSRUSA-N	-1	0	483.929	3.920	1	0		JHAFRM
Cc1noc(C(CCCc2ccccc2)(Cc2ccc(NS(=O)(=O)[O-])cc2)c2nc(C)no2)n1	ZINC000034886718	563117392	/nfs/dbraw/zinc/11/73/92/563117392.db2.gz	MKLXYDUSWQDVEW-UHFFFAOYSA-N	-1	0	483.550	3.836	1	0	in-vitro	JHAFRM
COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2([N-]C(=O)C(F)(F)Cl)CC2)c(F)c1	ZINC000035090671	563119104	/nfs/dbraw/zinc/11/91/04/563119104.db2.gz	GOGPVMQERCOASV-UHFFFAOYSA-N	-1	0	472.822	3.515	1	0		JHAFRM
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)[O-])CCN1C(=O)Cc1cccc(Cl)c1	ZINC000035971793	563121571	/nfs/dbraw/zinc/12/15/71/563121571.db2.gz	AKGCSSSQGMHLQE-HNNXBMFYSA-N	-1	0	451.350	3.732	1	0		JHAFRM
Nc1ccc(C[C@@H](C(=O)[O-])c2cn(CCC3CCN(C(=O)CCc4ccccc4)CC3)cn2)cn1	ZINC000038255977	563133556	/nfs/dbraw/zinc/13/35/56/563133556.db2.gz	XYEGDLRCNCXMHF-HSZRJFAPSA-N	-1	0	475.593	3.533	1	0		JHAFRM
O=C([O-])c1ccc(OCCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1	ZINC000040566753	563145756	/nfs/dbraw/zinc/14/57/56/563145756.db2.gz	CDMMGNKHOBBNTC-UHFFFAOYSA-N	-1	0	460.486	3.602	1	0		JHAFRM
COc1ccc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OC	ZINC000045320914	563188072	/nfs/dbraw/zinc/18/80/72/563188072.db2.gz	OFMPEPJVTNMAPX-QFIPXVFZSA-N	-1	0	471.560	3.678	1	0		JHAFRM
Cc1ccc2ccccc2c1CC(=O)OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000058581897	563207800	/nfs/dbraw/zinc/20/78/00/563207800.db2.gz	NQJWHWKBHRZOIX-QFIPXVFZSA-N	-1	0	463.486	3.573	1	0		JHAFRM
Cc1ccc(CC(=O)OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc2ccccc2)c2ccccc12	ZINC000058590867	563208071	/nfs/dbraw/zinc/20/80/71/563208071.db2.gz	GVISUYOCGPGXGU-QFIPXVFZSA-N	-1	0	463.486	3.573	1	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)cc1	ZINC000061908717	563210781	/nfs/dbraw/zinc/21/07/81/563210781.db2.gz	UZMCUYHGYFZIMT-QFIPXVFZSA-N	-1	0	460.983	3.566	3	0		JHAFRM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(=O)[C@H]5[C@H](O)C[C@]43C)[C@H]2[C@]1(C)O	ZINC000095919200	291514378	/nfs/dbraw/zinc/51/43/78/291514378.db2.gz	KSEJPQILPDYVFW-JXTYVKNXSA-N	-1	0	474.638	3.718	1	0	biogenic,in-vitro	JHAFRM
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1	ZINC000000627478	562918782	/nfs/dbraw/zinc/91/87/82/562918782.db2.gz	JRWSQVZDSYOMSP-UXHICEINSA-N	-1	0	467.953	3.908	3	0		JHAFRM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3cccc(N)c3)CCCO2)C(=O)[O-])cc1	ZINC000013442302	562963613	/nfs/dbraw/zinc/96/36/13/562963613.db2.gz	HISUKZFCUMSJFG-DWACAAAGSA-N	-1	0	490.556	3.771	1	0		JHAFRM
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(Cc2ccccc2)C5)CC1	ZINC000013600104	562978237	/nfs/dbraw/zinc/97/82/37/562978237.db2.gz	HSGGXUYMXOBJGQ-UHFFFAOYSA-N	-1	0	478.549	3.624	1	0		JHAFRM
O=C([O-])CCc1cc(CCNS(=O)(=O)Nc2ccc(Cl)cc2)cc(Cc2cccnc2)c1	ZINC000013765934	562990648	/nfs/dbraw/zinc/99/06/48/562990648.db2.gz	ZIZMUMIUEUIHFC-UHFFFAOYSA-N	-1	0	473.982	3.832	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2[C@@](C)(O)Cc2ccc3c(c2)OCO3)c1Cl	ZINC000013815700	562996317	/nfs/dbraw/zinc/99/63/17/562996317.db2.gz	SSUWDCUTKUTXBQ-SFHVURJKSA-N	-1	0	456.929	3.678	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)N(C)c2ccccc2)c1Br	ZINC000013815591	562996337	/nfs/dbraw/zinc/99/63/37/562996337.db2.gz	CVPJYWMWYDMXMB-UHFFFAOYSA-N	-1	0	456.343	3.884	1	0		JHAFRM
CC[NH+](CC)CC[S@@](=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964747	563008881	/nfs/dbraw/zinc/00/88/81/563008881.db2.gz	TZIRGPQGPAYVQD-HKBQPEDESA-N	-1	0	478.636	3.514	1	0		JHAFRM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)Cc2ccccc2)c1)C(=O)[O-]	ZINC000026146657	563022362	/nfs/dbraw/zinc/02/23/62/563022362.db2.gz	QADTXPJGMQLBEN-QFIPXVFZSA-N	-1	0	452.580	3.548	1	0		JHAFRM
O=C([O-])CN1c2ccccc2C(c2ccccc2F)=N[C@H](NC(=O)c2ccc(Cl)cc2)C1=O	ZINC000026378272	563026360	/nfs/dbraw/zinc/02/63/60/563026360.db2.gz	ZAYUQXRGJMLMAM-JOCHJYFZSA-N	-1	0	465.868	3.504	1	0		JHAFRM
C[C@@H](NC(=O)CNC(=O)c1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026573743	563030228	/nfs/dbraw/zinc/03/02/28/563030228.db2.gz	CUGDPYPCRLGFNT-WZONZLPQSA-N	-1	0	490.581	3.544	1	0		JHAFRM
COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C)c3c2C(F)F)CC1	ZINC000027764409	563051544	/nfs/dbraw/zinc/05/15/44/563051544.db2.gz	NTZBALFGRYKYKZ-UHFFFAOYSA-N	-1	0	461.440	3.649	1	0		JHAFRM
O=C([O-])CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1	ZINC000028373039	563062492	/nfs/dbraw/zinc/06/24/92/563062492.db2.gz	LZIPRNCBZWUUBX-WYULLOFSSA-N	-1	0	458.473	3.969	1	0		JHAFRM
CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1	ZINC000028760236	563078123	/nfs/dbraw/zinc/07/81/23/563078123.db2.gz	SXEWQLHTVROZQE-UHFFFAOYSA-N	-1	0	467.897	3.904	1	0		JHAFRM
CNC(=O)[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])Cc1ccccc1)C(C)(C)C	ZINC000028761996	563078267	/nfs/dbraw/zinc/07/82/67/563078267.db2.gz	ROFAQOFULLWONA-VXKWHMMOSA-N	-1	0	458.539	3.983	1	0		JHAFRM
CNC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1	ZINC000028761305	563078315	/nfs/dbraw/zinc/07/83/15/563078315.db2.gz	LDXVOPWYFPAQDQ-XXBNENTESA-N	-1	0	458.539	3.961	1	0		JHAFRM
C[C@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1	ZINC000040477247	563144487	/nfs/dbraw/zinc/14/44/87/563144487.db2.gz	NZPXGIMRBBDGSG-ZDUSSCGKSA-N	-1	0	489.519	3.933	1	0		JHAFRM
Cc1noc(C)c1CN1[C@H](c2cn(CC(=O)[O-])c3ccccc23)c2ccccc2S1(=O)=O	ZINC000049793025	563203952	/nfs/dbraw/zinc/20/39/52/563203952.db2.gz	VLFPTMMXJBTMSK-QHCPKHFHSA-N	-1	0	451.504	3.625	1	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061902929	563210051	/nfs/dbraw/zinc/21/00/51/563210051.db2.gz	UBQCTLLJDXAXLD-QFIPXVFZSA-N	-1	0	460.983	3.648	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061908084	563210720	/nfs/dbraw/zinc/21/07/20/563210720.db2.gz	QJKFXIXLIOJIRK-SFHVURJKSA-N	-1	0	473.403	3.583	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061907050	563210563	/nfs/dbraw/zinc/21/05/63/563210563.db2.gz	MTGVFDBLJAELCJ-QFIPXVFZSA-N	-1	0	460.983	3.648	3	0		JHAFRM
CCCCOc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1	ZINC000061907867	563210716	/nfs/dbraw/zinc/21/07/16/563210716.db2.gz	JXYBKNHHNOJVJD-HSZRJFAPSA-N	-1	0	478.998	3.558	3	0		JHAFRM
C[C@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(c5ccc(F)cc5)CC4)c(c32)S1	ZINC000001913709	562924202	/nfs/dbraw/zinc/92/42/02/562924202.db2.gz	XBGBYSCIQKMONG-ZDUSSCGKSA-N	-1	0	457.502	3.799	1	0		JHAFRM
Cc1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(C)C)c1	ZINC000002618654	562925614	/nfs/dbraw/zinc/92/56/14/562925614.db2.gz	YHFIRAATFALRMO-LJQANCHMSA-N	-1	0	472.592	3.645	3	0		JHAFRM
[NH3+]CCCC[C@H](O[P@@](=O)([O-])CCCCc1ccccc1)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21	ZINC000003788780	562928066	/nfs/dbraw/zinc/92/80/66/562928066.db2.gz	KYVOGHTUYMZJEE-CMOCDZPBSA-N	-1	0	480.542	3.563	1	0		JHAFRM
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(-c3cccc(NC(N)=O)c3)cc2)C(=O)[O-])c(C)c1	ZINC000013488341	562968233	/nfs/dbraw/zinc/96/82/33/562968233.db2.gz	BDYCPXWUAKXQDL-QFIPXVFZSA-N	-1	0	481.574	3.744	1	0		JHAFRM
CCCc1nc(C)n2nc(C(=O)[O-])nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013737996	562986414	/nfs/dbraw/zinc/98/64/14/562986414.db2.gz	CHECPEUXCDYWJK-UHFFFAOYSA-N	-1	0	454.494	3.521	1	0		JHAFRM
[NH3+][C@@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000013807143	562995334	/nfs/dbraw/zinc/99/53/34/562995334.db2.gz	MCSFXEVFQLCQGU-XPWALMASSA-N	-1	0	466.474	3.715	1	0		JHAFRM
CCCCc1nn(CCCCCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832241	562999646	/nfs/dbraw/zinc/99/96/46/562999646.db2.gz	JPWZETSNZSSAFU-UHFFFAOYSA-N	-1	0	489.580	3.928	1	0		JHAFRM
CC(=O)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956851	563007643	/nfs/dbraw/zinc/00/76/43/563007643.db2.gz	YZJXJVFIOXDWAC-GOSISDBHSA-N	-1	0	486.484	3.732	1	0		JHAFRM
COc1ccc(F)cc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957012	563007804	/nfs/dbraw/zinc/00/78/04/563007804.db2.gz	ODBZBTDUGBBIBM-CQSZACIVSA-N	-1	0	492.463	3.677	1	0		JHAFRM
CCOC(=O)C1=C(COCc2nnn[n-]2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	ZINC000026467908	563027812	/nfs/dbraw/zinc/02/78/12/563027812.db2.gz	GRXBARICDYAKCL-HNOLQLOCSA-N	-1	0	482.324	3.515	1	0		JHAFRM
O=C([O-])CC[C@@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)NN1CCC2(CCCC2)CC1	ZINC000027208721	563041896	/nfs/dbraw/zinc/04/18/96/563041896.db2.gz	SFBNPUBVYYYUEY-MRXNPFEDSA-N	-1	0	456.370	3.644	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(NC(=O)CCC(=O)[O-])cc1	ZINC000027863964	563052328	/nfs/dbraw/zinc/05/23/28/563052328.db2.gz	PHTOEVUIUDHUOE-QHCPKHFHSA-N	-1	0	467.522	3.753	1	0		JHAFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)NCc4ccccc4)c3)c(C(F)(F)F)cc2[nH]c1=O	ZINC000028371388	563062353	/nfs/dbraw/zinc/06/23/53/563062353.db2.gz	UKZLGISIUDUJFE-UHFFFAOYSA-N	-1	0	487.394	3.665	1	0		JHAFRM
C[C@H]1COc2c(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000029126905	563095358	/nfs/dbraw/zinc/09/53/58/563095358.db2.gz	AXECXXADYKFQDU-ZDUSSCGKSA-N	-1	0	472.900	3.934	1	0		JHAFRM
CCCC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)[C@@H](O)C2	ZINC000031495582	563108118	/nfs/dbraw/zinc/10/81/18/563108118.db2.gz	WZTNWSOEOKNXLK-KRWDZBQOSA-N	-1	0	488.533	3.677	1	0		JHAFRM
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)[O-])CCN1C(=O)Cc1ccccc1Cl	ZINC000035801651	563120353	/nfs/dbraw/zinc/12/03/53/563120353.db2.gz	KVMMUHZNDVGFAI-HNNXBMFYSA-N	-1	0	451.350	3.732	1	0		JHAFRM
COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc3c2cc1Br	ZINC000040845881	563149177	/nfs/dbraw/zinc/14/91/77/563149177.db2.gz	HFUOQSPXLWRCGA-QGZVFWFLSA-N	-1	0	499.339	3.914	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CCc1ccc(Cl)cc1Cl	ZINC000061897716	563209861	/nfs/dbraw/zinc/20/98/61/563209861.db2.gz	ZOTNYETXNAGULE-HXUWFJFHSA-N	-1	0	491.343	3.700	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	ZINC000061902381	563209941	/nfs/dbraw/zinc/20/99/41/563209941.db2.gz	BUPLMIWBQRBIOS-HXUWFJFHSA-N	-1	0	489.808	3.827	3	0		JHAFRM
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)cc1	ZINC000061902870	563210042	/nfs/dbraw/zinc/21/00/42/563210042.db2.gz	XCUGISJIEILLQU-NRFANRHFSA-N	-1	0	469.028	3.738	3	0		JHAFRM
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)cc1	ZINC000061902869	563210050	/nfs/dbraw/zinc/21/00/50/563210050.db2.gz	XCUGISJIEILLQU-OAQYLSRUSA-N	-1	0	469.028	3.738	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061903353	563210089	/nfs/dbraw/zinc/21/00/89/563210089.db2.gz	YTQNTCBMAARTHC-NRFANRHFSA-N	-1	0	481.401	3.911	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061907049	563210576	/nfs/dbraw/zinc/21/05/76/563210576.db2.gz	MTGVFDBLJAELCJ-JOCHJYFZSA-N	-1	0	460.983	3.648	3	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)c1	ZINC000061908353	563210767	/nfs/dbraw/zinc/21/07/67/563210767.db2.gz	POEHOSLZSKNJFH-JOCHJYFZSA-N	-1	0	460.983	3.566	3	0		JHAFRM
CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-]	ZINC000028755615	581095992	/nfs/dbraw/zinc/09/59/92/581095992.db2.gz	FSCJXQKDXZLROY-WTOYTKOKSA-N	-1	0	455.576	3.711	1	0		JHAFRM
CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(=C([O-])c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004162560	194381632	/nfs/dbraw/zinc/38/16/32/194381632.db2.gz	RCYDNKZMUKJSCE-WWGRRREGSA-N	-1	0	463.275	3.957	1	0		JHAFRM
O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1	ZINC000001019562	562919641	/nfs/dbraw/zinc/91/96/41/562919641.db2.gz	JRWSQVZDSYOMSP-VQTJNVASSA-N	-1	0	467.953	3.908	3	0		JHAFRM
COc1ccc(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Br)cc1	ZINC000001540811	562920884	/nfs/dbraw/zinc/92/08/84/562920884.db2.gz	GQNVKBUSESBTBX-UHFFFAOYSA-N	-1	0	472.342	3.869	1	0		JHAFRM
CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1	ZINC000003333709	562926953	/nfs/dbraw/zinc/92/69/53/562926953.db2.gz	MKBWSKAVMHFVBD-QMHKHESXSA-N	-1	0	495.605	3.677	3	0		JHAFRM
CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1	ZINC000003787920	562928057	/nfs/dbraw/zinc/92/80/57/562928057.db2.gz	WLAITKXCPFIYJZ-UHFFFAOYSA-N	-1	0	482.562	3.885	1	0		JHAFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000008398333	562939074	/nfs/dbraw/zinc/93/90/74/562939074.db2.gz	RCQXLDQDNHSYCK-BCVXXJDWSA-N	-1	0	474.601	3.742	3	0		JHAFRM
CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1	ZINC000013704598	562984679	/nfs/dbraw/zinc/98/46/79/562984679.db2.gz	XYWVQRVWQOAUHV-KRWDZBQOSA-N	-1	0	490.343	3.579	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2C)OCO3)c1Cl	ZINC000013815783	562996457	/nfs/dbraw/zinc/99/64/57/562996457.db2.gz	JGJJUDPFPXBWNF-UHFFFAOYSA-N	-1	0	455.901	3.788	1	0		JHAFRM
CCCCc1nn([C@H](C(=O)[O-])C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832689	562999962	/nfs/dbraw/zinc/99/99/62/562999962.db2.gz	XSILPQTUKBRCSE-QFIPXVFZSA-N	-1	0	475.553	3.565	1	0		JHAFRM
COc1ccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000027644554	563048231	/nfs/dbraw/zinc/04/82/31/563048231.db2.gz	ULUAWDFRCBTMBH-ZCHVWDMZSA-N	-1	0	475.497	3.867	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NCCCCCC(=O)[O-])cc1	ZINC000028363932	563061883	/nfs/dbraw/zinc/06/18/83/563061883.db2.gz	HWUVGMDIZJKRNZ-QHCPKHFHSA-N	-1	0	494.592	3.934	1	0		JHAFRM
O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@H]2O	ZINC000028525539	563067675	/nfs/dbraw/zinc/06/76/75/563067675.db2.gz	IJQVCFYGSGMSPC-AHWVRZQESA-N	-1	0	463.486	3.836	1	0		JHAFRM
CCCOC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O	ZINC000028966548	563089400	/nfs/dbraw/zinc/08/94/00/563089400.db2.gz	NLPJWGSTIVAIDY-XHFMZKHVSA-N	-1	0	460.523	3.651	1	0		JHAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O	ZINC000039602452	563136799	/nfs/dbraw/zinc/13/67/99/563136799.db2.gz	QHRIQWVCFDOZEH-UHFFFAOYSA-N	-1	0	483.927	3.832	1	0		JHAFRM
Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c3cccc(-c4ccccc4)c3)CC2)c1	ZINC000045356562	563192400	/nfs/dbraw/zinc/19/24/00/563192400.db2.gz	KMNQFXFAIFTNPC-SANMLTNESA-N	-1	0	485.584	3.974	1	0		JHAFRM
C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])C[C@@H](c2cc(F)cc(F)c2)CC1	ZINC000049035390	563198774	/nfs/dbraw/zinc/19/87/74/563198774.db2.gz	CGDIEFVZLOERLL-CABCVRRESA-N	-1	0	482.487	3.852	1	0		JHAFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1	ZINC000049070262	563201200	/nfs/dbraw/zinc/20/12/00/563201200.db2.gz	KNLPKQCGTFMRRN-VWLOTQADSA-N	-1	0	482.473	3.934	1	0		JHAFRM
Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@]1(C)CCN1C(=O)CCc1ccc(Cl)cc1Cl	ZINC000061895499	563209673	/nfs/dbraw/zinc/20/96/73/563209673.db2.gz	RGQXXFQBAZLOBC-OAQYLSRUSA-N	-1	0	469.390	3.731	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CCc1ccc(Cl)cc1Cl	ZINC000061897717	563209873	/nfs/dbraw/zinc/20/98/73/563209873.db2.gz	ZOTNYETXNAGULE-FQEVSTJZSA-N	-1	0	491.343	3.700	3	0		JHAFRM
Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061905571	563210361	/nfs/dbraw/zinc/21/03/61/563210361.db2.gz	IYWZZWDBTFNMCK-QFIPXVFZSA-N	-1	0	460.983	3.566	3	0		JHAFRM
O=C([O-])CCc1ccccc1C[C@@H]1OCO[C@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1	ZINC000000606750	562918664	/nfs/dbraw/zinc/91/86/64/562918664.db2.gz	MWQOKLJIUWWZJC-JTHBVZDNSA-N	-1	0	484.936	3.974	1	0		JHAFRM
O=C1CCC2(C(=O)[N-]C(=O)NC2=O)N1c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1	ZINC000003819197	562929124	/nfs/dbraw/zinc/92/91/24/562929124.db2.gz	WKXRIMLOWDOHMN-UHFFFAOYSA-N	-1	0	457.442	3.503	1	0		JHAFRM
O=C([O-])c1c2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)ccc2nc2c1CCCCC2	ZINC000006577708	562937840	/nfs/dbraw/zinc/93/78/40/562937840.db2.gz	CINQPMBSFXLPAG-UHFFFAOYSA-N	-1	0	499.633	3.661	3	0		JHAFRM
CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Br)cc2)NC(=O)N1CCCC(=O)[O-]	ZINC000013125816	562961485	/nfs/dbraw/zinc/96/14/85/562961485.db2.gz	LYJYACIAGPXUHS-KRWDZBQOSA-N	-1	0	453.333	3.996	3	0		JHAFRM
CNC(=O)Nc1cccc(-c2cccc(S(=O)(=O)N[C@H](CC(=O)[O-])c3ccccc3)c2)c1	ZINC000013436729	562962424	/nfs/dbraw/zinc/96/24/24/562962424.db2.gz	WUBROTDPHWFPNM-OAQYLSRUSA-N	-1	0	453.520	3.599	1	0		JHAFRM
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-]	ZINC000013583014	562975939	/nfs/dbraw/zinc/97/59/39/562975939.db2.gz	XMJRREYCQMBRAK-DPULPPKLSA-N	-1	0	487.685	3.939	1	0		JHAFRM
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCc2ccccc2)C(=O)[O-])cc1	ZINC000013587696	562977230	/nfs/dbraw/zinc/97/72/30/562977230.db2.gz	FGLAXNOJEHONOE-QHCPKHFHSA-N	-1	0	489.638	3.765	1	0		JHAFRM
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])cc(C)c1Br	ZINC000013611148	562979349	/nfs/dbraw/zinc/97/93/49/562979349.db2.gz	GZSXLEGZLMZBNX-UHFFFAOYSA-N	-1	0	469.357	3.739	1	0		JHAFRM
COc1ccc(CN(Cc2c[nH]cn2)Cc2cccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c2)cc1	ZINC000026156324	563022672	/nfs/dbraw/zinc/02/26/72/563022672.db2.gz	XJNQXVWYAHPYPM-QHCPKHFHSA-N	-1	0	482.606	3.557	1	0		JHAFRM
CCN1CCN(C(=O)[C@H](Cc2ccc(C(=O)NCCC(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)CC1	ZINC000026168808	563023200	/nfs/dbraw/zinc/02/32/00/563023200.db2.gz	VBTQLJRYVDHQCK-RUZDIDTESA-N	-1	0	493.648	3.679	1	0		JHAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccc5ccncc5c4)cs3)[C@H](C)[C@H]12	ZINC000026673611	563033422	/nfs/dbraw/zinc/03/34/22/563033422.db2.gz	XWELMMIWCXUGKN-LMCLETFFSA-N	-1	0	453.545	3.604	1	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(Cc2ccco2)Cc2nccn2C)cc1	ZINC000026718511	563033780	/nfs/dbraw/zinc/03/37/80/563033780.db2.gz	YNCQXYUROVMBNS-UHFFFAOYSA-N	-1	0	464.547	3.965	1	0		JHAFRM
C[C@H](C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000026949148	563037845	/nfs/dbraw/zinc/03/78/45/563037845.db2.gz	NEBZPOJAJPBLQF-SGTLLEGYSA-N	-1	0	468.289	3.735	1	0		JHAFRM
O=C([O-])CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(C1)CCCCC2	ZINC000027209322	563041889	/nfs/dbraw/zinc/04/18/89/563041889.db2.gz	RSNPJFMCBJYERY-KRWDZBQOSA-N	-1	0	456.370	3.644	1	0		JHAFRM
C[C@@H](C(=O)[O-])[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C	ZINC000027309594	563042487	/nfs/dbraw/zinc/04/24/87/563042487.db2.gz	VDGFGTUZLCJHTH-YCULYRLHSA-N	-1	0	473.635	3.655	1	0		JHAFRM
O=C([O-])CC/C=C\CCC[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1	ZINC000028379427	563062840	/nfs/dbraw/zinc/06/28/40/563062840.db2.gz	YSNMVDVQOSTSDX-ONFDZLJGSA-N	-1	0	458.473	3.969	1	0		JHAFRM
CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(CCCS(=O)(=O)[O-])c1=O	ZINC000028570471	563070755	/nfs/dbraw/zinc/07/07/55/563070755.db2.gz	CUEBYEAGHDLCHD-UHFFFAOYSA-N	-1	0	456.568	3.525	1	0		JHAFRM
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCOc1cccc2ccc(C)nc21	ZINC000028706684	563075591	/nfs/dbraw/zinc/07/55/91/563075591.db2.gz	CICOLAHSKDDBJB-HSZRJFAPSA-N	-1	0	463.490	3.722	1	0		JHAFRM
CC(C)C[C@H]([NH2+][C@H](CCCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000029406331	563102916	/nfs/dbraw/zinc/10/29/16/563102916.db2.gz	DSXKSFIYYZVWMO-DSITVLBTSA-N	-1	0	493.604	3.760	1	0		JHAFRM
CC(C)CC(C)(CC(C)C)OC(=O)CCNC(=O)C1=NO[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C1	ZINC000035985616	563121774	/nfs/dbraw/zinc/12/17/74/563121774.db2.gz	KFRLQRLTAIRZDG-CQSZACIVSA-N	-1	0	492.457	3.887	1	0		JHAFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1	ZINC000038240519	563133475	/nfs/dbraw/zinc/13/34/75/563133475.db2.gz	WJTKHEJZIPMAKN-QHCPKHFHSA-N	-1	0	456.435	3.698	1	0		JHAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc21	ZINC000045301111	563185675	/nfs/dbraw/zinc/18/56/75/563185675.db2.gz	TUGZOOHLPSSAPG-UHFFFAOYSA-N	-1	0	463.465	3.567	1	0		JHAFRM
CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)COP(=O)([O-])[O-])cc2)cc1Cl	ZINC000049055524	563200583	/nfs/dbraw/zinc/20/05/83/563200583.db2.gz	HZVGZOQMJPNOFO-OAQYLSRUSA-N	-1	0	457.891	3.918	1	0		JHAFRM
C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@@H](c2cccc(F)c2)C1	ZINC000049089482	563201950	/nfs/dbraw/zinc/20/19/50/563201950.db2.gz	XZFMVOXGVHVWCF-DOTOQJQBSA-N	-1	0	464.497	3.713	1	0		JHAFRM
C[C@@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@H](c2cccc(F)c2)C1	ZINC000049089480	563201954	/nfs/dbraw/zinc/20/19/54/563201954.db2.gz	XZFMVOXGVHVWCF-RDJZCZTQSA-N	-1	0	464.497	3.713	1	0		JHAFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000061902517	563209987	/nfs/dbraw/zinc/20/99/87/563209987.db2.gz	DSVAXLWERJTONA-JOCHJYFZSA-N	-1	0	491.491	3.672	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccs2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061904479	563210177	/nfs/dbraw/zinc/21/01/77/563210177.db2.gz	RJCNNHOVGZXNTN-DEOSSOPVSA-N	-1	0	468.600	3.643	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccs2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061904478	563210193	/nfs/dbraw/zinc/21/01/93/563210193.db2.gz	RJCNNHOVGZXNTN-XMMPIXPASA-N	-1	0	468.600	3.643	3	0		JHAFRM
CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-]	ZINC000028755616	581095997	/nfs/dbraw/zinc/09/59/97/581095997.db2.gz	FSCJXQKDXZLROY-ZPMCFJSWSA-N	-1	0	455.576	3.711	1	0		JHAFRM
COC(=O)c1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1	ZINC000001911374	562924173	/nfs/dbraw/zinc/92/41/73/562924173.db2.gz	NYWZIWQEQFOYGG-UHFFFAOYSA-N	-1	0	473.981	3.854	1	0		JHAFRM
CCCCCCNC(=O)CCN(C(=O)[O-])S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1	ZINC000005809858	562934869	/nfs/dbraw/zinc/93/48/69/562934869.db2.gz	FXYLHVOJWYXULB-UHFFFAOYSA-N	-1	0	475.567	3.694	1	0		JHAFRM
COc1cc(OC)c(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)[O-])cc1Cl	ZINC000008609258	562947302	/nfs/dbraw/zinc/94/73/02/562947302.db2.gz	HMSPEWPAANWIEX-MRXNPFEDSA-N	-1	0	464.902	3.980	1	0		JHAFRM
CNC(=O)[C@@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])Cc1ccccc1)C(C)(C)C	ZINC000013535272	562972695	/nfs/dbraw/zinc/97/26/95/562972695.db2.gz	ROFAQOFULLWONA-FCHUYYIVSA-N	-1	0	458.539	3.983	1	0		JHAFRM
CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000013537733	562972836	/nfs/dbraw/zinc/97/28/36/562972836.db2.gz	IFWHRSAJDUCTAY-VZZONMPASA-N	-1	0	470.610	3.599	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2cccc(Br)c2)[C@H](O)C[C@@H]1O	ZINC000013602252	562978385	/nfs/dbraw/zinc/97/83/85/562978385.db2.gz	WQTAMLNLGGTKSE-SGWQTGJRSA-N	-1	0	467.400	3.858	1	0		JHAFRM
O=C([O-])C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2	ZINC000013975802	563004957	/nfs/dbraw/zinc/00/49/57/563004957.db2.gz	OUOJYIATFPJDBV-OAQYLSRUSA-N	-1	0	479.577	3.988	1	0		JHAFRM
CC[NH+](CC)CC[S@](=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964751	563008918	/nfs/dbraw/zinc/00/89/18/563008918.db2.gz	TZIRGPQGPAYVQD-WJOKGBTCSA-N	-1	0	478.636	3.514	1	0		JHAFRM
CC(C)c1c(C(=O)NCc2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014974326	563010142	/nfs/dbraw/zinc/01/01/42/563010142.db2.gz	DEJDBOMWUVPBEO-FGZHOGPDSA-N	-1	0	497.567	3.584	1	0		JHAFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@H]3N(C)C(=O)[C@@H]2c2nnn[n-]2)cc1	ZINC000026574839	563030302	/nfs/dbraw/zinc/03/03/02/563030302.db2.gz	JKCBHCHDWISWIV-QPPBQGQZSA-N	-1	0	492.587	3.676	1	0		JHAFRM
O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000026949139	563037872	/nfs/dbraw/zinc/03/78/72/563037872.db2.gz	PJUJOVPKUAZVRY-INIZCTEOSA-N	-1	0	468.289	3.879	1	0		JHAFRM
O=C([O-])CC[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1	ZINC000027210459	563041928	/nfs/dbraw/zinc/04/19/28/563041928.db2.gz	RCDATCVHPIFQKB-QFIPXVFZSA-N	-1	0	451.567	3.881	1	0		JHAFRM
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2n3[C@@H](c3ccc(F)cc3F)S2)CC1	ZINC000027525014	563045479	/nfs/dbraw/zinc/04/54/79/563045479.db2.gz	HHVRCNXDTGNIMZ-HXUWFJFHSA-N	-1	0	461.465	3.521	1	0		JHAFRM
COc1cccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@H](Cc2ccc(O)cc2)C(=O)[O-])c1	ZINC000027641026	563048122	/nfs/dbraw/zinc/04/81/22/563048122.db2.gz	JPCIMUDELMCCFN-ZRGXPQFDSA-N	-1	0	475.497	3.867	1	0		JHAFRM
CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1)C(=O)[O-]	ZINC000028114755	563056559	/nfs/dbraw/zinc/05/65/59/563056559.db2.gz	MLNZGNREXNDJBQ-VQTJNVASSA-N	-1	0	497.400	3.606	1	0		JHAFRM
O=[P@@]([O-])(O)CCn1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c2c1CCCC2	ZINC000028137943	563057735	/nfs/dbraw/zinc/05/77/35/563057735.db2.gz	LSMLJBMSLNKFNQ-UHFFFAOYSA-N	-1	0	452.444	3.638	1	0		JHAFRM
O=S(=O)([N-]S(=O)(=O)N[C@H]1CCCC[C@H]1c1ccccc1)N[C@@H]1CCCC[C@@H]1c1ccccc1	ZINC000028241728	563058712	/nfs/dbraw/zinc/05/87/12/563058712.db2.gz	XEFOFHQDVUAREL-WAPCQROESA-N	-1	0	491.679	3.698	1	0		JHAFRM
COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)[O-])c1	ZINC000028765973	563078711	/nfs/dbraw/zinc/07/87/11/563078711.db2.gz	NDGZHGVUBFMTQO-UHFFFAOYSA-N	-1	0	464.396	3.742	1	0		JHAFRM
CCOC(=O)c1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C2)cc1	ZINC000028819224	563080419	/nfs/dbraw/zinc/08/04/19/563080419.db2.gz	VWGRLWPRRFCGPX-UHFFFAOYSA-N	-1	0	483.471	3.790	1	0		JHAFRM
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(N)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(F)(F)F)cc1	ZINC000028822189	563081031	/nfs/dbraw/zinc/08/10/31/563081031.db2.gz	YHODKUVGGVXRND-MDOVXXIYSA-N	-1	0	469.485	3.720	1	0		JHAFRM
C[C@@H]1COc2c(N3CCc4ccccc4[C@@H]3C(=O)NC(C)(C)C)c(F)cc3c(=O)c(C(=O)[O-])cn1c32	ZINC000029126807	563095336	/nfs/dbraw/zinc/09/53/36/563095336.db2.gz	PXJWKMOTGJXUDS-SPLOXXLWSA-N	-1	0	493.535	3.811	1	0		JHAFRM
CC(C)c1ccc2c(CNC(=O)CNS(=O)(=O)c3ccc(Cl)cc3)cc(C(=O)[O-])c-2cc1	ZINC000029405333	563102743	/nfs/dbraw/zinc/10/27/43/563102743.db2.gz	MTPCERKXCLHZCU-UHFFFAOYSA-N	-1	0	474.966	3.861	1	0		JHAFRM
CC(=O)c1c2c(ccc1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2	ZINC000029404807	563102777	/nfs/dbraw/zinc/10/27/77/563102777.db2.gz	LDBREVXSXRQLLE-UHFFFAOYSA-N	-1	0	483.911	3.682	1	0		JHAFRM
O=C([O-])[C@@H](CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000034801877	563115776	/nfs/dbraw/zinc/11/57/76/563115776.db2.gz	SAPCBLWTLXPCAY-HXUWFJFHSA-N	-1	0	469.902	3.530	1	0		JHAFRM
COCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1	ZINC000036176298	563123354	/nfs/dbraw/zinc/12/33/54/563123354.db2.gz	OXUVMXIUUVNYJO-UHFFFAOYSA-N	-1	0	477.608	3.920	1	0		JHAFRM
Cn1ccnc1CS(=O)(=O)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(OCC(=O)[O-])c1	ZINC000042967257	563163837	/nfs/dbraw/zinc/16/38/37/563163837.db2.gz	TWMSTAGKFBLOEQ-UHFFFAOYSA-N	-1	0	485.606	3.713	1	0		JHAFRM
O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)CC[C@@H](c2cc(F)cc(F)c2)C1	ZINC000049036221	563198925	/nfs/dbraw/zinc/19/89/25/563198925.db2.gz	IAJTUIHGKLJANS-GFCCVEGCSA-N	-1	0	472.423	3.904	1	0		JHAFRM
CCCCOc1ccc(-c2ccc(CC[C@@]([NH3+])(CO)COP(=O)([O-])[O-])c(Cl)c2)cc1	ZINC000049070877	563201265	/nfs/dbraw/zinc/20/12/65/563201265.db2.gz	MBOCUUIWHKYNAC-OAQYLSRUSA-N	-1	0	457.891	3.918	1	0		JHAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccc2ccccc2c1	ZINC000058582959	563207917	/nfs/dbraw/zinc/20/79/17/563207917.db2.gz	PVWURXPABQXFKR-QFIPXVFZSA-N	-1	0	463.486	3.654	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061897013	563209855	/nfs/dbraw/zinc/20/98/55/563209855.db2.gz	UWENAOJXPIHWHD-LJQANCHMSA-N	-1	0	487.430	3.973	3	0		JHAFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000061902516	563209984	/nfs/dbraw/zinc/20/99/84/563209984.db2.gz	DSVAXLWERJTONA-QFIPXVFZSA-N	-1	0	491.491	3.672	3	0		JHAFRM
CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000073224375	581096008	/nfs/dbraw/zinc/09/60/08/581096008.db2.gz	FSCJXQKDXZLROY-BULFRSBZSA-N	-1	0	455.576	3.711	1	0		JHAFRM
COc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1	ZINC000004732247	526210042	/nfs/dbraw/zinc/21/00/42/526210042.db2.gz	PWLHFKBCVKKMRT-UHFFFAOYSA-N	-1	0	451.342	3.558	1	0		JHAFRM
CC(C)CC(=O)NC(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(F)(F)F)C(F)(F)F	ZINC000001645400	562922260	/nfs/dbraw/zinc/92/22/60/562922260.db2.gz	CPAKZZASGNMFCD-UHFFFAOYSA-N	-1	0	499.437	3.673	1	0		JHAFRM
O=C([O-])C[C@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2	ZINC000003948005	562930449	/nfs/dbraw/zinc/93/04/49/562930449.db2.gz	OUOJYIATFPJDBV-NRFANRHFSA-N	-1	0	479.577	3.988	1	0		JHAFRM
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)[C@]2(C1)SCC(=O)N2c1nc2ccccc2s1	ZINC000006009776	562936326	/nfs/dbraw/zinc/93/63/26/562936326.db2.gz	XYCSFNVRMIKZEM-LJQANCHMSA-N	-1	0	460.562	3.563	1	0		JHAFRM
O=C([N-][C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccccc1)C(F)(F)F	ZINC000013002404	562961183	/nfs/dbraw/zinc/96/11/83/562961183.db2.gz	KFUBHBIVZQKSHE-OAQYLSRUSA-N	-1	0	458.436	3.994	1	0		JHAFRM
COc1ccc(NC(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c(OC)c1	ZINC000013815765	562996446	/nfs/dbraw/zinc/99/64/46/562996446.db2.gz	AWBISQYKDUIJOK-UHFFFAOYSA-N	-1	0	457.917	3.768	1	0		JHAFRM
CCCCc1nn(-c2ccccc2C(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832650	562999892	/nfs/dbraw/zinc/99/98/92/562999892.db2.gz	MFYOOXJZGZRPSX-UHFFFAOYSA-N	-1	0	495.543	3.970	1	0		JHAFRM
COc1cc([C@@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3O)[C@H]2CO)ccc1O	ZINC000014560044	563005987	/nfs/dbraw/zinc/00/59/87/563005987.db2.gz	GFENFUMHFBPKMO-MYYSRTQBSA-N	-1	0	464.426	3.501	1	0		JHAFRM
Cc1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956872	563007808	/nfs/dbraw/zinc/00/78/08/563007808.db2.gz	WNBXSHDGFJUTNR-KRWDZBQOSA-N	-1	0	458.474	3.838	1	0		JHAFRM
COc1ccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)cc1	ZINC000014957075	563007923	/nfs/dbraw/zinc/00/79/23/563007923.db2.gz	XSPQZTPEIVTUKK-QGZVFWFLSA-N	-1	0	474.473	3.538	1	0		JHAFRM
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(Cc1ccccc1)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026851810	563037331	/nfs/dbraw/zinc/03/73/31/563037331.db2.gz	XJIREEHRSUICRY-DEOSSOPVSA-N	-1	0	497.555	3.633	1	0		JHAFRM
C[C@@H](C(=O)[O-])[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000026944798	563037736	/nfs/dbraw/zinc/03/77/36/563037736.db2.gz	NEBZPOJAJPBLQF-XIKOKIGWSA-N	-1	0	468.289	3.735	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1cccc(NC(=O)CCC(=O)[O-])c1	ZINC000027861066	563052176	/nfs/dbraw/zinc/05/21/76/563052176.db2.gz	QOKZYAXDXKNBBJ-QHCPKHFHSA-N	-1	0	467.522	3.753	1	0		JHAFRM
O=S(=O)([N-]S(=O)(=O)NCCCCCCc1ccccc1)NCCCCCCc1ccccc1	ZINC000028018455	563055153	/nfs/dbraw/zinc/05/51/53/563055153.db2.gz	PJJADWMVLZRVSZ-UHFFFAOYSA-N	-1	0	495.711	3.851	1	0		JHAFRM
O=S(=O)([N-]S(=O)(=O)N[C@H]1CCCC[C@@H]1c1ccccc1)N[C@@H]1CCCC[C@H]1c1ccccc1	ZINC000028241721	563058697	/nfs/dbraw/zinc/05/86/97/563058697.db2.gz	XEFOFHQDVUAREL-NVPYSNMXSA-N	-1	0	491.679	3.698	1	0		JHAFRM
O=C([O-])C[C@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1	ZINC000028377401	563062731	/nfs/dbraw/zinc/06/27/31/563062731.db2.gz	HOXCYDQJLHZQJW-QFIPXVFZSA-N	-1	0	479.577	3.988	1	0		JHAFRM
CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@](O)(CC(=O)[O-])CCCC2	ZINC000029342547	563101173	/nfs/dbraw/zinc/10/11/73/563101173.db2.gz	CYNYOKRAMQHBKF-SANMLTNESA-N	-1	0	472.549	3.730	1	0		JHAFRM
Cc1c(C(=O)Nc2ccccc2)[nH]c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000040896462	563154044	/nfs/dbraw/zinc/15/40/44/563154044.db2.gz	YDAONUTYYLJUSK-WOJBJXKFSA-N	-1	0	454.498	3.901	1	0		JHAFRM
O=C([O-])[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(Br)cc1	ZINC000040977333	563162297	/nfs/dbraw/zinc/16/22/97/563162297.db2.gz	NMDSITQGUBFCRH-SFHVURJKSA-N	-1	0	463.328	3.729	1	0		JHAFRM
O=C([O-])c1cc(F)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	ZINC000042888208	563163382	/nfs/dbraw/zinc/16/33/82/563163382.db2.gz	BZYLNONMQIRLBA-UHFFFAOYSA-N	-1	0	454.479	3.523	1	0		JHAFRM
CO[C@@H]1[C@H](OC(=O)NCc2ccc(C(=O)[O-])cc2)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	ZINC000045283891	563183510	/nfs/dbraw/zinc/18/35/10/563183510.db2.gz	DAQQSGSNPDYKBD-AZGVXDOBSA-N	-1	0	459.539	3.687	1	0		JHAFRM
O=C([O-])[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)NC(=O)c1ccccc1	ZINC000045372889	563193917	/nfs/dbraw/zinc/19/39/17/563193917.db2.gz	RCOIQHKGPWQKGY-DEOSSOPVSA-N	-1	0	458.562	3.836	1	0		JHAFRM
O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)CC[C@H](c2cccc(F)c2)C1	ZINC000049035958	563198818	/nfs/dbraw/zinc/19/88/18/563198818.db2.gz	ZODXLROJVMPXGA-AWEZNQCLSA-N	-1	0	454.433	3.765	1	0		JHAFRM
Cc1noc(C)c1CN1[C@@H](c2cn(CC(=O)[O-])c3ccccc23)c2ccccc2S1(=O)=O	ZINC000049793026	563203931	/nfs/dbraw/zinc/20/39/31/563203931.db2.gz	VLFPTMMXJBTMSK-HSZRJFAPSA-N	-1	0	451.504	3.625	1	0		JHAFRM
CCC(=O)O[C@]1(C(=O)[O-])[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCl)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	ZINC000058608436	563208475	/nfs/dbraw/zinc/20/84/75/563208475.db2.gz	RSPFLGNSMJQHEG-PNLNYKFJSA-N	-1	0	482.976	3.989	1	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	ZINC000061903810	563210130	/nfs/dbraw/zinc/21/01/30/563210130.db2.gz	POSCBTOSYIWFGG-VWLOTQADSA-N	-1	0	466.534	3.531	3	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)c1	ZINC000061908352	563210758	/nfs/dbraw/zinc/21/07/58/563210758.db2.gz	POEHOSLZSKNJFH-QFIPXVFZSA-N	-1	0	460.983	3.566	3	0		JHAFRM
O=C([O-])CCCCn1c(=O)c2sccc2nc1SCc1cc(=O)n2cc(Cl)ccc2n1	ZINC000002925540	562926114	/nfs/dbraw/zinc/92/61/14/562926114.db2.gz	SJMLXYUCAUKWLY-UHFFFAOYSA-N	-1	0	476.967	3.667	3	0		JHAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccc(OC)cc1[S-])CC(C)C	ZINC000003775323	562927703	/nfs/dbraw/zinc/92/77/03/562927703.db2.gz	KWTPIAKKBWNUQT-UGKGYDQZSA-N	-1	0	458.624	3.671	1	0		JHAFRM
CC(C)CNC(=O)c1ccc(-c2ccccc2C(=O)Nc2cccc(C(N)=O)c2)c(C(=O)[O-])c1	ZINC000006716811	562938191	/nfs/dbraw/zinc/93/81/91/562938191.db2.gz	ZERMHSFGKMZZRH-UHFFFAOYSA-N	-1	0	459.502	3.789	1	0		JHAFRM
O=C([O-])COc1ccc(C(NC(=O)c2c(F)cccc2F)NC(=O)c2c(F)cccc2F)cc1	ZINC000009562226	562956645	/nfs/dbraw/zinc/95/66/45/562956645.db2.gz	VRHMRLUWIVDJGO-UHFFFAOYSA-N	-1	0	476.382	3.565	3	0		JHAFRM
CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000011687503	562957482	/nfs/dbraw/zinc/95/74/82/562957482.db2.gz	ATGOOVTXNDYCBK-FGZHOGPDSA-N	-1	0	497.567	3.719	1	0	in-vitro	JHAFRM
COc1nc(N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)[O-])nc(OC)n1	ZINC000013442593	562963651	/nfs/dbraw/zinc/96/36/51/562963651.db2.gz	VHILBYGHIRHZFV-KRWDZBQOSA-N	-1	0	479.320	3.882	1	0		JHAFRM
CCN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ncc(Br)nc1OC	ZINC000013761376	562989871	/nfs/dbraw/zinc/98/98/71/562989871.db2.gz	LTBGGVYTZUDEIJ-UHFFFAOYSA-N	-1	0	451.346	3.658	1	0		JHAFRM
O=C([O-])C[C@H](OC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(Cl)cccc1Cl	ZINC000026938915	563037670	/nfs/dbraw/zinc/03/76/70/563037670.db2.gz	KASJLWNCAKLVHT-INIZCTEOSA-N	-1	0	455.246	3.916	1	0		JHAFRM
O=C([O-])C[C@H](CCC1CCN(C(=O)Cc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCO2	ZINC000028365723	563061962	/nfs/dbraw/zinc/06/19/62/563061962.db2.gz	UTZKZXUOMXIIQE-NRFANRHFSA-N	-1	0	479.577	3.988	1	0		JHAFRM
CNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)C[P@](=O)([O-])Cc1ccc(Cc2ccccc2)cc1	ZINC000028761307	563078271	/nfs/dbraw/zinc/07/82/71/563078271.db2.gz	LDXVOPWYFPAQDQ-AUSIDOKSSA-N	-1	0	458.539	3.961	1	0		JHAFRM
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=S)c2c(Cl)cccc2Cl)C(=O)[O-])cc1	ZINC000029127930	563096002	/nfs/dbraw/zinc/09/60/02/563096002.db2.gz	KAPPMFUDCROIMR-INIZCTEOSA-N	-1	0	492.384	3.724	1	0		JHAFRM
O=C([O-])[C@H](CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000034801864	563115771	/nfs/dbraw/zinc/11/57/71/563115771.db2.gz	GNAOSQHBSOBWJQ-NRFANRHFSA-N	-1	0	483.929	3.920	1	0		JHAFRM
C[C@@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(Cc5ccc(F)cc5F)CC4)c(c32)S1	ZINC000040477246	563144476	/nfs/dbraw/zinc/14/44/76/563144476.db2.gz	NZPXGIMRBBDGSG-CYBMUJFWSA-N	-1	0	489.519	3.933	1	0		JHAFRM
CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1CO	ZINC000040567023	563145940	/nfs/dbraw/zinc/14/59/40/563145940.db2.gz	CHYFETUZZLZWSC-UHFFFAOYSA-N	-1	0	499.536	3.987	1	0		JHAFRM
COc1cc2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])[nH]c2cc1OC	ZINC000045286761	563184046	/nfs/dbraw/zinc/18/40/46/563184046.db2.gz	HFNXSLJJIVHTAZ-QFIPXVFZSA-N	-1	0	487.512	3.863	1	0		JHAFRM
[NH3+][C@@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)([O-])[O-]	ZINC000049069608	563201082	/nfs/dbraw/zinc/20/10/82/563201082.db2.gz	UISRQTRAIGWARZ-XMMPIXPASA-N	-1	0	475.453	3.803	1	0		JHAFRM
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(C)(C)C)cc3)C[C@H]1[C@H](S(=O)(=O)[O-])N2	ZINC000049803650	563204177	/nfs/dbraw/zinc/20/41/77/563204177.db2.gz	SMSXBFVIAANVHN-UGKGYDQZSA-N	-1	0	472.563	3.896	1	0		JHAFRM
Cc1ccc(F)c(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1	ZINC000061903950	563210150	/nfs/dbraw/zinc/21/01/50/563210150.db2.gz	HYUSZONFOUGRKE-AREMUKBSSA-N	-1	0	480.561	3.840	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061907718	563210670	/nfs/dbraw/zinc/21/06/70/563210670.db2.gz	WDNOZSQMIXSLAE-AREMUKBSSA-N	-1	0	480.561	3.721	3	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)cc1	ZINC000061908718	563210779	/nfs/dbraw/zinc/21/07/79/563210779.db2.gz	UZMCUYHGYFZIMT-JOCHJYFZSA-N	-1	0	460.983	3.566	3	0		JHAFRM
COc1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc(OC)c1	ZINC000002928092	194172318	/nfs/dbraw/zinc/17/23/18/194172318.db2.gz	LVLOMOXHZKXMEJ-UHFFFAOYSA-N	-1	0	481.368	3.566	1	0		JHAFRM
O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1	ZINC000004177998	194383005	/nfs/dbraw/zinc/38/30/05/194383005.db2.gz	LZYULZVHNJNUPO-QXUMQBBKSA-N	-1	0	481.302	3.711	1	0		JHAFRM
O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1	ZINC000000627476	562918805	/nfs/dbraw/zinc/91/88/05/562918805.db2.gz	JRWSQVZDSYOMSP-PMACEKPBSA-N	-1	0	467.953	3.908	3	0		JHAFRM
Cc1c(-c2nnc(SCC(=O)[O-])n2-c2ccccc2Br)nnn1-c1ccccc1	ZINC000001017938	562919652	/nfs/dbraw/zinc/91/96/52/562919652.db2.gz	GSWYFUKPHNNXJT-UHFFFAOYSA-N	-1	0	471.340	3.763	3	0		JHAFRM
COc1ccc(CC[C@@H]2SC(=O)[N-]C2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1	ZINC000001488262	562920240	/nfs/dbraw/zinc/92/02/40/562920240.db2.gz	LOEYJFJFSQHQDU-KRWDZBQOSA-N	-1	0	452.454	3.928	1	0		JHAFRM
[NH3+][C@H](c1ccccc1)[P@@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000002004241	562924400	/nfs/dbraw/zinc/92/44/00/562924400.db2.gz	MCSFXEVFQLCQGU-VJBWXMMDSA-N	-1	0	466.474	3.715	1	0		JHAFRM
CC(=O)N[C@@H](Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(=O)[O-]	ZINC000013474605	562966725	/nfs/dbraw/zinc/96/67/25/562966725.db2.gz	KPDIETWHICRCAP-DEOSSOPVSA-N	-1	0	488.544	3.952	1	0		JHAFRM
O=C([O-])C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000013797833	562993525	/nfs/dbraw/zinc/99/35/25/562993525.db2.gz	ZOJMJLMSZDGBHC-NRFANRHFSA-N	-1	0	455.919	3.776	1	0		JHAFRM
O=C([O-])C=Cc1ccc(-c2nc3c([nH]2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c3=O)cc1	ZINC000013806275	562995240	/nfs/dbraw/zinc/99/52/40/562995240.db2.gz	NQZJYXQDYMWLRV-DTQAZKPQSA-N	-1	0	478.508	3.748	1	0		JHAFRM
O=C([O-])c1cc(CCn2cnc3c2NC=NC[C@H]3O)c2c(c1OCc1ccccc1)CCCC2	ZINC000013861930	563002727	/nfs/dbraw/zinc/00/27/27/563002727.db2.gz	FSHIAHSLZMZKTI-JOCHJYFZSA-N	-1	0	460.534	3.769	1	0		JHAFRM
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-])cc1	ZINC000014946782	563006880	/nfs/dbraw/zinc/00/68/80/563006880.db2.gz	WIWCUXXXVNJMMH-IBGZPJMESA-N	-1	0	456.605	3.790	1	0		JHAFRM
CCN1CCN(C(=O)[C@@H](Cc2ccc(C(=O)NCCC(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)CC1	ZINC000026168803	563023224	/nfs/dbraw/zinc/02/32/24/563023224.db2.gz	VBTQLJRYVDHQCK-VWLOTQADSA-N	-1	0	493.648	3.679	1	0		JHAFRM
O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C(F)(F)F)nn(-c2ccccn2)c1-c1ccc(F)cc1	ZINC000026180735	563023730	/nfs/dbraw/zinc/02/37/30/563023730.db2.gz	GNVFSPKLVLISEJ-GUFYHEMZSA-N	-1	0	465.403	3.692	1	0		JHAFRM
O=C([O-])[C@@H]1CN(CCC[P@](=O)([O-])O)CC[NH+]1CCCCC(c1ccccc1)c1ccccc1	ZINC000026737127	563034542	/nfs/dbraw/zinc/03/45/42/563034542.db2.gz	PLTCUGUYCFUEDX-DEOSSOPVSA-N	-1	0	474.538	3.627	1	0		JHAFRM
CC(C)n1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)n1	ZINC000026818288	563035525	/nfs/dbraw/zinc/03/55/25/563035525.db2.gz	JGHCOKYARNBRTM-LKWCPCFXSA-N	-1	0	484.503	3.634	1	0		JHAFRM
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1	ZINC000026991774	563038792	/nfs/dbraw/zinc/03/87/92/563038792.db2.gz	XVOJHRBADVNNGG-IBGZPJMESA-N	-1	0	460.515	3.521	1	0		JHAFRM
CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)[O-])c(N4CCCC[C@H]4CO)nc3c2)n1	ZINC000027526998	563045711	/nfs/dbraw/zinc/04/57/11/563045711.db2.gz	XVEYTJPZYPSXKE-KOEDOTQGSA-N	-1	0	482.606	3.509	1	0		JHAFRM
O=C(Nc1cccc2c1O[C@@H](c1nnn[n-]1)CO2)c1ccc(OCCCc2ccccc2)cc1	ZINC000028009342	563054740	/nfs/dbraw/zinc/05/47/40/563054740.db2.gz	PICBIHJXRQGHJG-JOCHJYFZSA-N	-1	0	457.490	3.976	1	0		JHAFRM
O=S(=O)([N-]S(=O)(=O)N[C@H]1CCCC[C@H]1c1ccccc1)N[C@H]1CCCC[C@@H]1c1ccccc1	ZINC000028241734	563058758	/nfs/dbraw/zinc/05/87/58/563058758.db2.gz	XEFOFHQDVUAREL-KIHHCIJBSA-N	-1	0	491.679	3.698	1	0		JHAFRM
O=C([O-])COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O	ZINC000028523518	563066865	/nfs/dbraw/zinc/06/68/65/563066865.db2.gz	IJQVCFYGSGMSPC-RSXGOPAZSA-N	-1	0	463.486	3.836	1	0		JHAFRM
O=C([O-])C[C@H]1CC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21	ZINC000029128585	563096292	/nfs/dbraw/zinc/09/62/92/563096292.db2.gz	LHPCAHQJUFSAKK-JLAWEPINSA-N	-1	0	489.576	3.645	1	0		JHAFRM
O=C([O-])C[C@H]1OC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21	ZINC000029128531	563096300	/nfs/dbraw/zinc/09/63/00/563096300.db2.gz	PUNZTUWXCLUSNO-CNXQINBVSA-N	-1	0	491.548	3.822	1	0		JHAFRM
CC(C)Oc1nc2ccc(C(=O)[O-])cn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000029546728	563106016	/nfs/dbraw/zinc/10/60/16/563106016.db2.gz	QKOFEJWFWQJZCB-UHFFFAOYSA-N	-1	0	482.500	3.618	1	0		JHAFRM
COc1cc(O)cc2c1C(=O)c1c(O)cc(C)c3oc(=O)c(C(=O)c4c(C)cc(O)cc4[O-])c-2c31	ZINC000045289904	563184804	/nfs/dbraw/zinc/18/48/04/563184804.db2.gz	JZRWJIYIEFXUOK-UHFFFAOYSA-N	-1	0	474.421	3.683	1	0		JHAFRM
CCCCOc1cc(F)c(-c2ccc(CC[C@@]([NH3+])(CO)COP(=O)([O-])[O-])cc2)cc1F	ZINC000049055507	563200599	/nfs/dbraw/zinc/20/05/99/563200599.db2.gz	SPYWTTPKTMFRKZ-OAQYLSRUSA-N	-1	0	459.426	3.542	1	0		JHAFRM
O=C([O-])c1csc(SCCN2C(=O)OC[C@@H]2/C=C/[C@@H](O)C2(CCCCF)CCC2)n1	ZINC000059784021	563209194	/nfs/dbraw/zinc/20/91/94/563209194.db2.gz	URMNVJYXANRVOF-WIJLQKJISA-N	-1	0	458.577	3.981	1	0		JHAFRM
Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@]1(C)CCN1C(=O)CCc1ccc(Cl)cc1Cl	ZINC000061895498	563209685	/nfs/dbraw/zinc/20/96/85/563209685.db2.gz	RGQXXFQBAZLOBC-NRFANRHFSA-N	-1	0	469.390	3.731	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061902690	563209999	/nfs/dbraw/zinc/20/99/99/563209999.db2.gz	CVKUCAXSBWQVBW-HXUWFJFHSA-N	-1	0	467.374	3.521	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061906589	563210518	/nfs/dbraw/zinc/21/05/18/563210518.db2.gz	VZXPDDSXWOLYGD-NRFANRHFSA-N	-1	0	482.936	3.536	3	0		JHAFRM
CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000073224376	581096027	/nfs/dbraw/zinc/09/60/27/581096027.db2.gz	FSCJXQKDXZLROY-HSQYWUDLSA-N	-1	0	455.576	3.711	1	0		JHAFRM
O=c1c(O)c(-c2ccc(O)c(Cc3cccc(O)c3)c2)oc2cc([O-])cc(OCCCO)c12	ZINC000085569429	560069815	/nfs/dbraw/zinc/06/98/15/560069815.db2.gz	CRYGFJARPAQKJD-UHFFFAOYSA-N	-1	0	450.443	3.634	1	0	biogenic,in-vitro	JHAFRM
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)c21	ZINC000002459302	562925524	/nfs/dbraw/zinc/92/55/24/562925524.db2.gz	QAVQAMKPPPJUMK-UHFFFAOYSA-N	-1	0	457.296	3.827	1	0		JHAFRM
O=C(Nc1nccs1)[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1	ZINC000002469067	562925574	/nfs/dbraw/zinc/92/55/74/562925574.db2.gz	AKLPTIRFKHVFSH-CYBMUJFWSA-N	-1	0	458.384	3.625	3	0		JHAFRM
COC(=O)N(CC(=O)[O-])C(=O)c1c(Br)ccc2c1ccc(OC)c2C(F)(F)F	ZINC000003791664	562928251	/nfs/dbraw/zinc/92/82/51/562928251.db2.gz	RLHJTRYGFUABEK-UHFFFAOYSA-N	-1	0	464.190	3.923	1	0		JHAFRM
CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(I)cn1	ZINC000013761351	562989936	/nfs/dbraw/zinc/98/99/36/562989936.db2.gz	AVIZINDXBJTFCL-UHFFFAOYSA-N	-1	0	453.305	3.706	1	0		JHAFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4O)c3O)nc2c1	ZINC000014956764	563007641	/nfs/dbraw/zinc/00/76/41/563007641.db2.gz	QHNWGYJBPWRWJW-ZDUSSCGKSA-N	-1	0	494.891	3.888	1	0		JHAFRM
Cc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014957042	563007858	/nfs/dbraw/zinc/00/78/58/563007858.db2.gz	LLJXUBIQRITYHZ-INIZCTEOSA-N	-1	0	458.474	3.838	1	0		JHAFRM
CC[NH+](CC)CCNC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964691	563008786	/nfs/dbraw/zinc/00/87/86/563008786.db2.gz	LRQKVMFEHHDXTD-UHFFFAOYSA-N	-1	0	488.610	3.528	1	0		JHAFRM
CC[NH+](CC)CCCNC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2	ZINC000014964807	563008859	/nfs/dbraw/zinc/00/88/59/563008859.db2.gz	XTJAYKBOSNYFFD-UHFFFAOYSA-N	-1	0	487.622	3.526	1	0		JHAFRM
CC(=O)Nc1cc(-n2ccnn2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)[O-]	ZINC000014977064	563010440	/nfs/dbraw/zinc/01/04/40/563010440.db2.gz	YYSCULLHLGWVSS-SFHVURJKSA-N	-1	0	450.495	3.578	1	0		JHAFRM
CCOC(=O)C1=C(COCc2nnn[n-]2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	ZINC000026467902	563027821	/nfs/dbraw/zinc/02/78/21/563027821.db2.gz	GRXBARICDYAKCL-TXCMAPRMSA-N	-1	0	482.324	3.515	1	0		JHAFRM
CC(C)n1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1	ZINC000026749977	563035126	/nfs/dbraw/zinc/03/51/26/563035126.db2.gz	WQNHXIPREYUODO-LKWCPCFXSA-N	-1	0	484.503	3.634	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCCC[C@H](O)c2ccccc2)[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027206998	563041800	/nfs/dbraw/zinc/04/18/00/563041800.db2.gz	UROAMHSJIOUOAF-REWPJTCUSA-N	-1	0	454.523	3.962	1	0		JHAFRM
O=C([O-])C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Sc2ccccc2)cc1	ZINC000027518763	563044644	/nfs/dbraw/zinc/04/46/44/563044644.db2.gz	VOORVZQGMACJHE-NRFANRHFSA-N	-1	0	453.541	3.607	1	0		JHAFRM
COc1c(N2CCc3sc(COC(C)=O)cc3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000028821936	563080851	/nfs/dbraw/zinc/08/08/51/563080851.db2.gz	OWXJYKPJSDAPFN-UHFFFAOYSA-N	-1	0	486.521	3.870	1	0		JHAFRM
CCc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)[O-])cc1	ZINC000029127782	563095838	/nfs/dbraw/zinc/09/58/38/563095838.db2.gz	WJGBWZYBCVVZMH-SFHVURJKSA-N	-1	0	474.344	3.742	1	0		JHAFRM
Cc1nn(C(=O)Nc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)c(C)c1Br	ZINC000029403384	563102682	/nfs/dbraw/zinc/10/26/82/563102682.db2.gz	ZVXNIXYLQLXCIR-UHFFFAOYSA-N	-1	0	498.403	3.663	1	0		JHAFRM
Cc1c(Cn2ccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1CCC(=O)[O-]	ZINC000029405317	563102748	/nfs/dbraw/zinc/10/27/48/563102748.db2.gz	QPRIPFDEBNVCAH-UHFFFAOYSA-N	-1	0	456.499	3.609	1	0		JHAFRM
COc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000036242967	563124861	/nfs/dbraw/zinc/12/48/61/563124861.db2.gz	ZINRKMQKYFVMPO-QGZVFWFLSA-N	-1	0	474.473	3.538	1	0		JHAFRM
O=C([O-])COc1cccc2c1[C@H](O)C[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2	ZINC000040567254	563146048	/nfs/dbraw/zinc/14/60/48/563146048.db2.gz	XXDPZQAVYHVWAV-RLWLMLJZSA-N	-1	0	463.486	3.836	1	0		JHAFRM
Cc1noc(C)c1CN1[C@@H](c2c(C)n(CC(=O)[O-])c3ccccc32)c2ccccc2S1(=O)=O	ZINC000049035353	563198641	/nfs/dbraw/zinc/19/86/41/563198641.db2.gz	HQFPBACBJRESKZ-XMMPIXPASA-N	-1	0	465.531	3.933	1	0	in-vivo	JHAFRM
[NH3+][C@](CO)(CCc1ccc(-c2ccc(OCc3ccccc3)cc2F)cc1)COP(=O)([O-])[O-]	ZINC000049069610	563201063	/nfs/dbraw/zinc/20/10/63/563201063.db2.gz	UISRQTRAIGWARZ-DEOSSOPVSA-N	-1	0	475.453	3.803	1	0		JHAFRM
O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)CCC[C@H]2C[N-]S(=O)(=O)C(F)(F)F	ZINC000049110749	563202238	/nfs/dbraw/zinc/20/22/38/563202238.db2.gz	DSLNKKPMYSKZHS-ZDUSSCGKSA-N	-1	0	451.463	3.518	1	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1	ZINC000061897624	563209881	/nfs/dbraw/zinc/20/98/81/563209881.db2.gz	OIEOOSZWONIDGZ-AREMUKBSSA-N	-1	0	462.571	3.701	3	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)CCc2ccc(Cl)cc2Cl)cc1	ZINC000061903717	563210105	/nfs/dbraw/zinc/21/01/05/563210105.db2.gz	UVRRAXWUVNLTDQ-NRFANRHFSA-N	-1	0	469.390	3.731	3	0		JHAFRM
COc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061904331	563210192	/nfs/dbraw/zinc/21/01/92/563210192.db2.gz	HYTBBNLPERARML-QHCPKHFHSA-N	-1	0	491.009	3.575	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1CCc1ccccc1	ZINC000061905314	563210325	/nfs/dbraw/zinc/21/03/25/563210325.db2.gz	SHBNUQASFNWRQA-AREMUKBSSA-N	-1	0	462.571	3.582	3	0		JHAFRM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(=O)[O-])cc1	ZINC000013445599	562964104	/nfs/dbraw/zinc/96/41/04/562964104.db2.gz	GMZQXSJOGNIVAK-VXKWHMMOSA-N	-1	0	475.545	3.547	1	0		JHAFRM
CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)[O-])n1Cc1ccccc1Cc1ccccc1	ZINC000013445793	562964159	/nfs/dbraw/zinc/96/41/59/562964159.db2.gz	YYQONSDMTKAAED-UHFFFAOYSA-N	-1	0	470.525	3.974	1	0		JHAFRM
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@@H+](CCc1ccccc1OCc1ccccc1)C2	ZINC000013491488	562969512	/nfs/dbraw/zinc/96/95/12/562969512.db2.gz	HFHGNAQLYYZODG-UHFFFAOYSA-N	-1	0	480.542	3.649	1	0		JHAFRM
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)Cc2ccccc2)C(=O)[O-])cc1	ZINC000013587685	562977274	/nfs/dbraw/zinc/97/72/74/562977274.db2.gz	MKBAUSSLCWHFEC-QHCPKHFHSA-N	-1	0	474.623	3.624	1	0		JHAFRM
[NH3+][C@@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013807044	562995298	/nfs/dbraw/zinc/99/52/98/562995298.db2.gz	ZCWSCSISGQAJNC-TZRRMPRUSA-N	-1	0	480.501	3.585	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Oc2ccc3c(c2)OCO3)c1Br	ZINC000013815624	562996370	/nfs/dbraw/zinc/99/63/70/562996370.db2.gz	JQBUPYPWHBIMNX-UHFFFAOYSA-N	-1	0	487.309	3.556	1	0		JHAFRM
O=C([O-])c1cc(CCn2cnc3c2NC=NC[C@@H]3O)c2c(c1OCc1ccccc1)CCCC2	ZINC000013861931	563002731	/nfs/dbraw/zinc/00/27/31/563002731.db2.gz	FSHIAHSLZMZKTI-QFIPXVFZSA-N	-1	0	460.534	3.769	1	0		JHAFRM
CC(=O)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956856	563007845	/nfs/dbraw/zinc/00/78/45/563007845.db2.gz	YZJXJVFIOXDWAC-SFHVURJKSA-N	-1	0	486.484	3.732	1	0		JHAFRM
O=C([O-])CC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1	ZINC000027208114	563041886	/nfs/dbraw/zinc/04/18/86/563041886.db2.gz	LULLDEXWZKPRBP-KRWDZBQOSA-N	-1	0	456.370	3.644	1	0		JHAFRM
COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C)c3c2C(F)(F)F)CC1	ZINC000027767126	563051635	/nfs/dbraw/zinc/05/16/35/563051635.db2.gz	CQHFTJKNLMQKIE-UHFFFAOYSA-N	-1	0	479.430	3.730	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(NC(=O)CCC(=O)[O-])cc1	ZINC000027863959	563052299	/nfs/dbraw/zinc/05/22/99/563052299.db2.gz	PHTOEVUIUDHUOE-HSZRJFAPSA-N	-1	0	467.522	3.753	1	0		JHAFRM
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCOc1cccc2ccc(C)nc21	ZINC000028706681	563075544	/nfs/dbraw/zinc/07/55/44/563075544.db2.gz	CICOLAHSKDDBJB-QHCPKHFHSA-N	-1	0	463.490	3.722	1	0		JHAFRM
O=C([O-])c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(CCC3CC3)c2)cc1	ZINC000028962116	563089071	/nfs/dbraw/zinc/08/90/71/563089071.db2.gz	XLNWBWPZQPLJPS-RUZDIDTESA-N	-1	0	450.579	3.713	1	0		JHAFRM
CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])nn(-c2ccc(F)cc2)c1C(=O)NCc1ccccc1	ZINC000028966018	563089284	/nfs/dbraw/zinc/08/92/84/563089284.db2.gz	FDUDJNRGSHUFLA-FGZHOGPDSA-N	-1	0	497.567	3.584	1	0		JHAFRM
O=C([O-])C[C@H]1CN(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc21	ZINC000029129110	563096631	/nfs/dbraw/zinc/09/66/31/563096631.db2.gz	HHTIVXXYFHLNOF-SFHVURJKSA-N	-1	0	483.528	3.637	1	0		JHAFRM
C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1	ZINC000034631598	563114152	/nfs/dbraw/zinc/11/41/52/563114152.db2.gz	NOERNAQPKCFUKL-DEOSSOPVSA-N	-1	0	470.462	3.740	1	0		JHAFRM
CSc1ccc(-c2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801872	563115772	/nfs/dbraw/zinc/11/57/72/563115772.db2.gz	XQDJISOXSDMORY-QFIPXVFZSA-N	-1	0	495.578	3.989	1	0		JHAFRM
CC1=NO[C@](C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])C1	ZINC000034883650	563117318	/nfs/dbraw/zinc/11/73/18/563117318.db2.gz	IRZPAURZPBUWNH-JTSKRJEESA-N	-1	0	478.332	3.913	1	0		JHAFRM
CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(OC)c(C)c2)cc1CO	ZINC000040566027	563145769	/nfs/dbraw/zinc/14/57/69/563145769.db2.gz	OHCYDZDKQYLEHZ-UHFFFAOYSA-N	-1	0	479.505	3.501	1	0		JHAFRM
CCCCCC[P@](=O)([O-])N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC	ZINC000040723757	563147631	/nfs/dbraw/zinc/14/76/31/563147631.db2.gz	LANGUDIQFDAOQB-FCHUYYIVSA-N	-1	0	478.574	3.711	1	0		JHAFRM
CNS(=O)(=O)c1ccccc1-c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc21	ZINC000040874160	563151939	/nfs/dbraw/zinc/15/19/39/563151939.db2.gz	GGIXDBQCHGYSDF-UHFFFAOYSA-N	-1	0	491.504	3.690	1	0		JHAFRM
CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C(=O)[O-])CC1	ZINC000040876998	563152450	/nfs/dbraw/zinc/15/24/50/563152450.db2.gz	JBRUWWLFDQFJLX-OAQYLSRUSA-N	-1	0	492.569	3.871	1	0		JHAFRM
Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)s2)cc1	ZINC000040880425	563152931	/nfs/dbraw/zinc/15/29/31/563152931.db2.gz	VJHXJEDXSPNSEK-HXUWFJFHSA-N	-1	0	480.608	3.712	1	0		JHAFRM
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3noc(C4CC4)n3)cc12)C(=O)[O-]	ZINC000043207007	563168849	/nfs/dbraw/zinc/16/88/49/563168849.db2.gz	HFOQNWMRADMEPV-IBGZPJMESA-N	-1	0	455.492	3.901	1	0		JHAFRM
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)[N-]S(=O)(=O)c2ccccc2Cl)cc1	ZINC000061896498	563209797	/nfs/dbraw/zinc/20/97/97/563209797.db2.gz	GOUKKRCSRDJPQA-HSZRJFAPSA-N	-1	0	462.999	3.676	3	0		JHAFRM
O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1	ZINC000004178000	194383024	/nfs/dbraw/zinc/38/30/24/194383024.db2.gz	LZYULZVHNJNUPO-ATNYCFDYSA-N	-1	0	481.302	3.711	1	0		JHAFRM
CCCNc1c(=O)c(=O)c1N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-]	ZINC000013440284	562962974	/nfs/dbraw/zinc/96/29/74/562962974.db2.gz	QCBJKSPBZMFARB-WSMAPWEXSA-N	-1	0	477.344	3.767	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(Br)c2)[C@H](O)C[C@@H]1O	ZINC000013602249	562978382	/nfs/dbraw/zinc/97/83/82/562978382.db2.gz	WQTAMLNLGGTKSE-NQUQXYBYSA-N	-1	0	467.400	3.858	1	0		JHAFRM
O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCS(=O)(=O)CC1)c(-c1ccccc1)c2C1CCCC1	ZINC000013646636	562980755	/nfs/dbraw/zinc/98/07/55/562980755.db2.gz	IOIBTOLGAPJLMA-UHFFFAOYSA-N	-1	0	480.586	3.921	1	0		JHAFRM
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(S(N)(=O)=O)cc1	ZINC000013831912	562999480	/nfs/dbraw/zinc/99/94/80/562999480.db2.gz	UXRQPMNVDMTWAH-SFQUDFHCSA-N	-1	0	459.593	3.694	1	0		JHAFRM
CCCCc1nn([C@@H](C(=O)[O-])C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832690	562999959	/nfs/dbraw/zinc/99/99/59/562999959.db2.gz	XSILPQTUKBRCSE-JOCHJYFZSA-N	-1	0	475.553	3.565	1	0		JHAFRM
O=C([O-])N(CCC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1	ZINC000017211418	563013718	/nfs/dbraw/zinc/01/37/18/563013718.db2.gz	AFOJOMMPMXEFEY-UHFFFAOYSA-N	-1	0	467.503	3.636	1	0		JHAFRM
O=C([O-])CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccncc2)c1	ZINC000026181459	563023864	/nfs/dbraw/zinc/02/38/64/563023864.db2.gz	IZHQWOYBPUZTDX-UHFFFAOYSA-N	-1	0	458.967	3.864	1	0		JHAFRM
CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)[O-]	ZINC000026650229	563032010	/nfs/dbraw/zinc/03/20/10/563032010.db2.gz	BNDNILUNXYAYLK-PMACEKPBSA-N	-1	0	499.416	3.869	1	0		JHAFRM
O=C([O-])[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC(F)(F)F)c1	ZINC000026664941	563032878	/nfs/dbraw/zinc/03/28/78/563032878.db2.gz	QPVLXBDULRLXSO-AWEZNQCLSA-N	-1	0	471.240	3.919	1	0		JHAFRM
O=C([O-])[C@H](Cc1ccc(CCc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1	ZINC000027857273	563052078	/nfs/dbraw/zinc/05/20/78/563052078.db2.gz	CVUWQLOLIZSXAC-UIOOFZCWSA-N	-1	0	470.569	3.775	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NCCCCC(=O)[O-])cc1	ZINC000028369780	563062305	/nfs/dbraw/zinc/06/23/05/563062305.db2.gz	IFGOZIQVZFBABB-QFIPXVFZSA-N	-1	0	480.565	3.544	1	0		JHAFRM
Cc1cc2c(=O)c(O)c(-c3ccc([O-])c(C(F)(F)F)c3)oc2c(N2CCCS2(=O)=O)c1	ZINC000028822457	563081117	/nfs/dbraw/zinc/08/11/17/563081117.db2.gz	JMPLGCVMPMVPMF-UHFFFAOYSA-N	-1	0	455.410	3.738	1	0		JHAFRM
O=C(Nc1ccc(F)cc1)c1cc(I)cc(I)c1[O-]	ZINC000028863475	563083434	/nfs/dbraw/zinc/08/34/34/563083434.db2.gz	RPAFPHJGGPLITA-UHFFFAOYSA-N	-1	0	483.018	3.993	1	0		JHAFRM
CC(=O)O[C@]12CCC(C(=O)OCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O	ZINC000028966564	563089403	/nfs/dbraw/zinc/08/94/03/563089403.db2.gz	FMNCPNJDIWMJRN-YYWSYFIHSA-N	-1	0	474.550	3.897	1	0		JHAFRM
O=C([O-])C[C@@H]1CC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21	ZINC000029128584	563096319	/nfs/dbraw/zinc/09/63/19/563096319.db2.gz	LHPCAHQJUFSAKK-XBMUEBEBSA-N	-1	0	489.576	3.645	1	0		JHAFRM
O=C([O-])CCC/C=C\C[C@@H]1[C@@H](/C=C/C2(COc3cccc(Cl)c3)OCCO2)[C@H](O)C[C@@H]1O	ZINC000033956557	563111417	/nfs/dbraw/zinc/11/14/17/563111417.db2.gz	RWTBSBMVEFAIJX-BOCWSOLPSA-N	-1	0	466.958	3.577	1	0	in-man	JHAFRM
Cc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801871	563115779	/nfs/dbraw/zinc/11/57/79/563115779.db2.gz	CLASZRHZKWOEPB-JOCHJYFZSA-N	-1	0	463.511	3.575	1	0		JHAFRM
COc1cc(C2=NN(C(=O)COc3ccccc3)[C@@H](c3ccc(O)cc3)C2)c(C)cc1OCC(=O)[O-]	ZINC000034867455	563117122	/nfs/dbraw/zinc/11/71/22/563117122.db2.gz	ZDSFQLCSZSPUQO-HSZRJFAPSA-N	-1	0	490.512	3.929	1	0		JHAFRM
C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)[O-])C[C@H]1c1cccc(F)c1	ZINC000049049691	563199770	/nfs/dbraw/zinc/19/97/70/563199770.db2.gz	POYANXILALSKQJ-SUMWQHHRSA-N	-1	0	466.469	3.578	1	0		JHAFRM
CN(C)c1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000058523583	563206882	/nfs/dbraw/zinc/20/68/82/563206882.db2.gz	MRVQIUAKKUQTTP-QZNHQXDQSA-N	-1	0	451.592	3.622	1	0		JHAFRM
CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1	ZINC000061904737	563210227	/nfs/dbraw/zinc/21/02/27/563210227.db2.gz	OCRANXPKYNVELZ-QHCPKHFHSA-N	-1	0	462.999	3.676	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	ZINC000061905565	563210376	/nfs/dbraw/zinc/21/03/76/563210376.db2.gz	RZFPPEHDLUUKBG-IBGZPJMESA-N	-1	0	475.781	3.685	3	0		JHAFRM
O=C([O-])CCc1ccccc1C[C@H]1OCO[C@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1	ZINC000003790816	562928134	/nfs/dbraw/zinc/92/81/34/562928134.db2.gz	MWQOKLJIUWWZJC-FYYLOGMGSA-N	-1	0	484.936	3.974	1	0		JHAFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000008398353	562939019	/nfs/dbraw/zinc/93/90/19/562939019.db2.gz	RCQXLDQDNHSYCK-KUMAQKNCSA-N	-1	0	474.601	3.742	3	0		JHAFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)nc2c1	ZINC000012501046	562960387	/nfs/dbraw/zinc/96/03/87/562960387.db2.gz	XCOFROALSAFROV-AWEZNQCLSA-N	-1	0	462.437	3.669	1	0		JHAFRM
CC(=O)N[C@H](Cc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1)C(=O)[O-]	ZINC000013474606	562966767	/nfs/dbraw/zinc/96/67/67/562966767.db2.gz	KPDIETWHICRCAP-XMMPIXPASA-N	-1	0	488.544	3.952	1	0		JHAFRM
CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])Cc1ccccc1)C(C)(C)C	ZINC000013535276	562972696	/nfs/dbraw/zinc/97/26/96/562972696.db2.gz	ROFAQOFULLWONA-FGZHOGPDSA-N	-1	0	458.539	3.983	1	0		JHAFRM
CCc1c(Cc2ccc(-c3ccccc3)cc2)n2cccc(OCC(=O)[O-])c2c1C(=O)C(N)=O	ZINC000013758454	562989030	/nfs/dbraw/zinc/98/90/30/562989030.db2.gz	LVHMFWCIUXCJTA-UHFFFAOYSA-N	-1	0	456.498	3.891	1	0		JHAFRM
O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1cccnc1	ZINC000013833952	563000700	/nfs/dbraw/zinc/00/07/00/563000700.db2.gz	YLIOTEUATHEBPA-IAGOWNOFSA-N	-1	0	467.419	3.747	1	0		JHAFRM
O=C([O-])C[C@@H]1CCc2cc(OCCCOc3ccc4c(c3)ON[C@]4(O)C(F)(F)F)ccc21	ZINC000014977241	563010517	/nfs/dbraw/zinc/01/05/17/563010517.db2.gz	JXUHAEOELQCJNF-LHSJRXKWSA-N	-1	0	453.413	3.643	1	0		JHAFRM
O=C([O-])COc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1	ZINC000024952251	563020357	/nfs/dbraw/zinc/02/03/57/563020357.db2.gz	SSXCWVOQWRUMGN-UHFFFAOYSA-N	-1	0	482.547	3.865	1	0	in-vivo	JHAFRM
CN(CCOc1ccc(C[C@H](C(=O)[O-])S(=O)(=O)c2ccccc2)cc1)c1nc2ccccc2o1	ZINC000026254515	563024536	/nfs/dbraw/zinc/02/45/36/563024536.db2.gz	MGZWRZKLJYAKDE-HSZRJFAPSA-N	-1	0	480.542	3.813	1	0		JHAFRM
O=C([O-])CNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3	ZINC000027187007	563040858	/nfs/dbraw/zinc/04/08/58/563040858.db2.gz	VGJQYLJNZLUDFM-FTENISHLSA-N	-1	0	498.623	3.899	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)CCC(=O)[O-])cc1	ZINC000027872122	563052408	/nfs/dbraw/zinc/05/24/08/563052408.db2.gz	ZXFCOVHRKIMKGM-HSZRJFAPSA-N	-1	0	452.507	3.997	1	0		JHAFRM
COc1ccc([C@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCN4C)n2)cn1	ZINC000028568931	563070230	/nfs/dbraw/zinc/07/02/30/563070230.db2.gz	ZSYFEFOBOJYQCG-KRWDZBQOSA-N	-1	0	467.595	3.780	1	0		JHAFRM
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)[O-])C[C@H]3O	ZINC000028702441	563074616	/nfs/dbraw/zinc/07/46/16/563074616.db2.gz	XEANQAQYKLEUGE-MLGOLLRUSA-N	-1	0	451.903	3.881	1	0		JHAFRM
COC(=O)c1cc(S(=O)(=O)[N-]c2cc(Br)ccc2C(=O)N2CCCCC2)oc1C	ZINC000028969418	563089575	/nfs/dbraw/zinc/08/95/75/563089575.db2.gz	VZGWJCSFLVDNOA-UHFFFAOYSA-N	-1	0	485.356	3.564	1	0		JHAFRM
O=C([O-])[C@@H](COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nn[nH]n1	ZINC000029309060	563099794	/nfs/dbraw/zinc/09/97/94/563099794.db2.gz	LRDSLCWURHWUFE-FGZHOGPDSA-N	-1	0	471.517	3.834	1	0		JHAFRM
COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1[O-])c1ccccc1	ZINC000033845396	563111147	/nfs/dbraw/zinc/11/11/47/563111147.db2.gz	DKDGWAKCXBFTMM-CQGYNDIISA-N	-1	0	469.493	3.824	1	0		JHAFRM
O=C(c1ccc(Br)cc1[N-]S(=O)(=O)c1ccc2nsnc2c1)N1CCCCC1	ZINC000035065156	563118738	/nfs/dbraw/zinc/11/87/38/563118738.db2.gz	NXOJBHPTOAAHMH-UHFFFAOYSA-N	-1	0	481.397	3.881	1	0		JHAFRM
CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(N)=O)[C@H](c2nccs2)N1C(=O)c1ccc(C(C)(C)C)cc1	ZINC000035259604	563119583	/nfs/dbraw/zinc/11/95/83/563119583.db2.gz	PYPYTBISZVSPSY-RHGYRFJNSA-N	-1	0	457.596	3.999	1	0		JHAFRM
COCC(=O)Nc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1	ZINC000040810851	563148684	/nfs/dbraw/zinc/14/86/84/563148684.db2.gz	JAJLWZDMNUGDOB-ZBZNSMLMSA-N	-1	0	464.305	3.869	1	0		JHAFRM
Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3S([O-])=CC(=O)N(C)C)c2n1	ZINC000043023987	563165368	/nfs/dbraw/zinc/16/53/68/563165368.db2.gz	AKQIOWLUWYTOHI-UUWRZZSWSA-N	-1	0	498.008	3.767	1	0		JHAFRM
O=C([O-])Cc1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CC3)cc1	ZINC000043196322	563168348	/nfs/dbraw/zinc/16/83/48/563168348.db2.gz	KXDXSDCZQASYEW-UHFFFAOYSA-N	-1	0	470.934	3.971	1	0		JHAFRM
O=C([O-])c1ccc2c(c1)n(CC(=O)N1CCN(CCO)CC1)c(-c1ccoc1)c2C1CCCCC1	ZINC000045367874	563193296	/nfs/dbraw/zinc/19/32/96/563193296.db2.gz	OYQLHJVCDCLZDL-UHFFFAOYSA-N	-1	0	479.577	3.784	1	0		JHAFRM
C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@@H](c2cccc(F)c2)C1	ZINC000049089483	563201971	/nfs/dbraw/zinc/20/19/71/563201971.db2.gz	XZFMVOXGVHVWCF-NVXWUHKLSA-N	-1	0	464.497	3.713	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061907716	563210684	/nfs/dbraw/zinc/21/06/84/563210684.db2.gz	YZGGEMYPPMTPFY-OAQYLSRUSA-N	-1	0	481.401	3.662	3	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1	ZINC000061908631	563210782	/nfs/dbraw/zinc/21/07/82/563210782.db2.gz	IZCOXRIRVJFCQN-MHZLTWQESA-N	-1	0	476.598	3.890	3	0		JHAFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000061908946	563210843	/nfs/dbraw/zinc/21/08/43/563210843.db2.gz	JSOSOVQISVPGRJ-JOCHJYFZSA-N	-1	0	497.539	3.816	3	0		JHAFRM
CCc1c(Cc2ccccc2-c2ccccc2)n2cccc(OCC(=O)[O-])c2c1C(=O)C(N)=O	ZINC000001544111	562920942	/nfs/dbraw/zinc/92/09/42/562920942.db2.gz	UWYANTZRSJRLJO-UHFFFAOYSA-N	-1	0	456.498	3.891	1	0		JHAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1	ZINC000003811373	562928722	/nfs/dbraw/zinc/92/87/22/562928722.db2.gz	YEBZLFZHLWQLRH-KRWDZBQOSA-N	-1	0	491.422	3.609	1	0		JHAFRM
O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1	ZINC000008438915	562939312	/nfs/dbraw/zinc/93/93/12/562939312.db2.gz	JRWSQVZDSYOMSP-WOJBJXKFSA-N	-1	0	467.953	3.908	3	0		JHAFRM
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)nc1C(=O)NCc1ccccc1	ZINC000011687463	562957487	/nfs/dbraw/zinc/95/74/87/562957487.db2.gz	XRFGQWQHNSTQDR-FGZHOGPDSA-N	-1	0	497.567	3.719	1	0		JHAFRM
CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)NC(=O)N1CCCC(=O)[O-]	ZINC000013125815	562961471	/nfs/dbraw/zinc/96/14/71/562961471.db2.gz	LYJYACIAGPXUHS-QGZVFWFLSA-N	-1	0	453.333	3.996	3	0		JHAFRM
O=C([O-])[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc32)cc1)NC(=O)c1cccnc1Cl	ZINC000013443085	562963794	/nfs/dbraw/zinc/96/37/94/562963794.db2.gz	JJRAXPBPAVZLFB-NRFANRHFSA-N	-1	0	474.904	3.961	1	0		JHAFRM
CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1cc(=O)c2cccc(O)c2[nH]1	ZINC000013447077	562964372	/nfs/dbraw/zinc/96/43/72/562964372.db2.gz	GEEJEIXMVFCBTO-GOSISDBHSA-N	-1	0	473.570	3.818	1	0		JHAFRM
CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c2c1Cl	ZINC000013650288	562981236	/nfs/dbraw/zinc/98/12/36/562981236.db2.gz	HNRPVCVMSUWGFO-RYUDHWBXSA-N	-1	0	463.843	3.652	1	0		JHAFRM
CCN1c2ncc(CCOc3ccc(C(=O)[O-])cc3C)cc2C(=O)N(C)c2ccc(OC)nc21	ZINC000013671803	562982550	/nfs/dbraw/zinc/98/25/50/562982550.db2.gz	YCQLAOZLNOWXCR-UHFFFAOYSA-N	-1	0	462.506	3.861	1	0		JHAFRM
Cc1ccc(N2CC([O-])=C(C(=O)Nc3ccc(OCCCCCCCn4cnnn4)cc3)C2=O)cc1	ZINC000026005327	563021506	/nfs/dbraw/zinc/02/15/06/563021506.db2.gz	QSLFONCRUDTNTR-UHFFFAOYSA-N	-1	0	490.564	3.808	1	0		JHAFRM
O=C([O-])CCc1ccc2c(c1)c(Cc1ccncc1)cn2CCNS(=O)(=O)c1ccc(F)cc1	ZINC000026819436	563035553	/nfs/dbraw/zinc/03/55/53/563035553.db2.gz	UIUFCUWHIMSZEG-UHFFFAOYSA-N	-1	0	481.549	3.762	1	0		JHAFRM
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)[N-]OCc2ccccc2)C(C)C)cc1	ZINC000028007525	563054614	/nfs/dbraw/zinc/05/46/14/563054614.db2.gz	FAUDYCZDLVUPQD-XMMPIXPASA-N	-1	0	483.590	3.554	1	0		JHAFRM
CC(C)C[C@H](C[P@](=O)([O-])[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028253510	563059152	/nfs/dbraw/zinc/05/91/52/563059152.db2.gz	KVRRGVFZPUJEMM-FGCOXFRFSA-N	-1	0	499.548	3.740	1	0		JHAFRM
CCCCc1ccc(C(=O)N(C)CC(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000028258155	563059344	/nfs/dbraw/zinc/05/93/44/563059344.db2.gz	LRCXTYFVMRQERT-UHFFFAOYSA-N	-1	0	490.556	3.849	1	0		JHAFRM
Nc1cc2c(cc1N1CCN(c3ccccn3)CC1)n(-c1nc3ccccc3s1)cc(C(=O)[O-])c2=O	ZINC000028398028	563064007	/nfs/dbraw/zinc/06/40/07/563064007.db2.gz	NTTXSMXSDLRUCQ-UHFFFAOYSA-N	-1	0	498.568	3.602	1	0		JHAFRM
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)[O-])ccc1OCCOc1cc(C)nc2ccccc21	ZINC000028706717	563075698	/nfs/dbraw/zinc/07/56/98/563075698.db2.gz	VHLJKBLSYDFWIN-QHCPKHFHSA-N	-1	0	463.490	3.722	1	0		JHAFRM
COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]c1cc(Br)ccc1C(=O)N1CCCCC1	ZINC000028969424	563089648	/nfs/dbraw/zinc/08/96/48/563089648.db2.gz	UIPPRWRZTMNCJA-UHFFFAOYSA-N	-1	0	499.383	3.872	1	0		JHAFRM
O=C([O-])[C@H](COc1ccccc1)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nn[nH]n1	ZINC000029309066	563099805	/nfs/dbraw/zinc/09/98/05/563099805.db2.gz	LRDSLCWURHWUFE-YADHBBJMSA-N	-1	0	471.517	3.834	1	0		JHAFRM
COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)CCC(=O)[O-])C(C)C)cc3)o2)cc1	ZINC000034801787	563115717	/nfs/dbraw/zinc/11/57/17/563115717.db2.gz	ZCERGCHRYHXHNX-HSZRJFAPSA-N	-1	0	486.546	3.754	1	0		JHAFRM
O=C([O-])[C@H](CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1	ZINC000034801876	563115780	/nfs/dbraw/zinc/11/57/80/563115780.db2.gz	SAPCBLWTLXPCAY-FQEVSTJZSA-N	-1	0	469.902	3.530	1	0		JHAFRM
O=C([O-])c1ccc(OCCCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1	ZINC000040566011	563145760	/nfs/dbraw/zinc/14/57/60/563145760.db2.gz	BQWRHQFHLIRAEB-UHFFFAOYSA-N	-1	0	474.513	3.993	1	0		JHAFRM
COCC(=O)Nc1ccc(NC(=O)/C=C2\C[C@H](C(=O)[O-])Nc3cc(Cl)cc(Cl)c32)cc1	ZINC000040810850	563148693	/nfs/dbraw/zinc/14/86/93/563148693.db2.gz	JAJLWZDMNUGDOB-VDZSZVPASA-N	-1	0	464.305	3.869	1	0		JHAFRM
Cc1n[nH]c(C)c1-c1ccc(C)c2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c12	ZINC000045373897	563194028	/nfs/dbraw/zinc/19/40/28/563194028.db2.gz	VUHQMJMGDDIHTP-UHFFFAOYSA-N	-1	0	457.534	3.932	1	0		JHAFRM
O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(CO)cc1)C2=O	ZINC000049111614	563202341	/nfs/dbraw/zinc/20/23/41/563202341.db2.gz	SCXJOBPTOYBNRI-UHFFFAOYSA-N	-1	0	450.834	3.583	1	0		JHAFRM
Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@]1(C)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1	ZINC000061905572	563210365	/nfs/dbraw/zinc/21/03/65/563210365.db2.gz	IYWZZWDBTFNMCK-JOCHJYFZSA-N	-1	0	460.983	3.566	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)Cc2ccccc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1	ZINC000061908657	563210785	/nfs/dbraw/zinc/21/07/85/563210785.db2.gz	WTAXXTMHLJUBEO-VWLOTQADSA-N	-1	0	454.592	3.985	3	0		JHAFRM
Cc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)N4N=C(c5ccccc5)C[C@@H]4c4ccccc4)c=3c2=O)cc1	ZINC000102830819	130318007	/nfs/dbraw/zinc/31/80/07/130318007.db2.gz	KNFBOQNCFIDGFB-AFESJLNVSA-N	-1	0	492.539	3.666	1	0		JHAFRM
COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4cccc(F)c4N4C[C@H](C)C[C@@H](C)[C@@H]43)C2=O)cc1	ZINC000036056350	524395048	/nfs/dbraw/zinc/39/50/48/524395048.db2.gz	MHYIXUUGVOGOGQ-BTJSHIJGSA-N	-1	0	451.498	3.511	2	0		JHAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4ccccn4)CC3)c(C(F)(F)F)c21	ZINC000000836918	562919180	/nfs/dbraw/zinc/91/91/80/562919180.db2.gz	GPTSJBNYRHDTMF-UHFFFAOYSA-N	-1	0	464.419	3.599	1	0		JHAFRM
CCCCc1nn(CCCCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000001555168	562921415	/nfs/dbraw/zinc/92/14/15/562921415.db2.gz	LJMUWWAXOBQDQV-UHFFFAOYSA-N	-1	0	475.553	3.538	1	0		JHAFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)nc2c1	ZINC000002047583	562924642	/nfs/dbraw/zinc/92/46/42/562924642.db2.gz	XCOFROALSAFROV-CQSZACIVSA-N	-1	0	462.437	3.669	1	0	in-vivo	JHAFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc[n+]([O-])c3)CCCC2)C(=O)[O-])cc1	ZINC000013445290	562964068	/nfs/dbraw/zinc/96/40/68/562964068.db2.gz	BWSAPBQCDRMPGV-QHCPKHFHSA-N	-1	0	460.530	3.620	1	0		JHAFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccc(=O)n(C)c3)CCCC2)C(=O)[O-])cc1	ZINC000013445298	562964070	/nfs/dbraw/zinc/96/40/70/562964070.db2.gz	FMKGFWRZZBCUCK-QHCPKHFHSA-N	-1	0	474.557	3.685	1	0		JHAFRM
COC(=O)CCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682660	562984234	/nfs/dbraw/zinc/98/42/34/562984234.db2.gz	DKTUEVOKTCNLNR-UHFFFAOYSA-N	-1	0	486.409	3.601	1	0		JHAFRM
Cc1ccc([C@@H]([NH3+])[P@](=O)([O-])C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000013807056	562995368	/nfs/dbraw/zinc/99/53/68/562995368.db2.gz	VFCWFKWCJNVXHO-DSITVLBTSA-N	-1	0	494.528	3.894	1	0		JHAFRM
Cc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014955481	563007387	/nfs/dbraw/zinc/00/73/87/563007387.db2.gz	LLJXUBIQRITYHZ-MRXNPFEDSA-N	-1	0	458.474	3.838	1	0		JHAFRM
O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCCCn2ccnc2)ccc2c1CCCC2	ZINC000014964544	563008720	/nfs/dbraw/zinc/00/87/20/563008720.db2.gz	UAAWCSSPBBXMKT-UHFFFAOYSA-N	-1	0	454.552	3.763	1	0		JHAFRM
CC(C)c1nc(N(C)c2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014978031	563010710	/nfs/dbraw/zinc/01/07/10/563010710.db2.gz	MWAAOCBADJGDMI-BGGMYYEUSA-N	-1	0	483.544	3.507	1	0		JHAFRM
O=C([O-])[C@H]1CN(CCC[P@](=O)([O-])O)CC[NH+]1CCCCC(c1ccccc1)c1ccccc1	ZINC000026737132	563034503	/nfs/dbraw/zinc/03/45/03/563034503.db2.gz	PLTCUGUYCFUEDX-XMMPIXPASA-N	-1	0	474.538	3.627	1	0		JHAFRM
CC(C)(C)n1nnc(C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c2ccc(F)cc2)c2ccc(F)cc2)n1	ZINC000026820011	563035503	/nfs/dbraw/zinc/03/55/03/563035503.db2.gz	VTYNAOFVUPXGON-DDVDASKDSA-N	-1	0	498.530	3.808	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCCC[C@@H](O)c2ccccc2)[C@H]1Oc1ccc(C(=O)[O-])cc1	ZINC000027206988	563041711	/nfs/dbraw/zinc/04/17/11/563041711.db2.gz	UROAMHSJIOUOAF-OFNKIYASSA-N	-1	0	454.523	3.962	1	0		JHAFRM
O=C([O-])CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)NN1CCC2(C1)CCCCC2	ZINC000027209318	563041875	/nfs/dbraw/zinc/04/18/75/563041875.db2.gz	RSNPJFMCBJYERY-QGZVFWFLSA-N	-1	0	456.370	3.644	1	0		JHAFRM
COc1cccc(CN(C(=O)/C=C/c2ccc3c(c2)OCO3)[C@@H](Cc2ccc(O)cc2)C(=O)[O-])c1	ZINC000027641020	563048094	/nfs/dbraw/zinc/04/80/94/563048094.db2.gz	JPCIMUDELMCCFN-UJVYDMDKSA-N	-1	0	475.497	3.867	1	0		JHAFRM
[NH3+]CCC[C@@]1(C(=O)[O-])C[C@H](C(=O)[O-])[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1	ZINC000028342811	563060560	/nfs/dbraw/zinc/06/05/60/563060560.db2.gz	GKZGETCZTLCTRY-SPEDKVCISA-N	-1	0	464.440	3.556	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCCC(=O)[O-])cc1	ZINC000028369773	563062294	/nfs/dbraw/zinc/06/22/94/563062294.db2.gz	IFGOZIQVZFBABB-JOCHJYFZSA-N	-1	0	480.565	3.544	1	0		JHAFRM
CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1	ZINC000029397099	563102307	/nfs/dbraw/zinc/10/23/07/563102307.db2.gz	VYXFPVZHBSIZFX-UHFFFAOYSA-N	-1	0	469.488	3.644	1	0		JHAFRM
Cc1onc([N-]S(=O)(=O)c2ccsc2C(=O)Cc2cc3c(cc2C)OCO3)c1Cl	ZINC000029408365	563103020	/nfs/dbraw/zinc/10/30/20/563103020.db2.gz	FUWNXAGLKRZJPK-UHFFFAOYSA-N	-1	0	454.913	3.961	1	0		JHAFRM
O=C([O-])CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1	ZINC000038460926	563134645	/nfs/dbraw/zinc/13/46/45/563134645.db2.gz	ABSBPDLMQGHOJQ-QLJPJBMISA-N	-1	0	452.319	3.523	1	0		JHAFRM
C[C@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(Cc5cccc(F)c5)CC4)c(c32)S1	ZINC000040480897	563144521	/nfs/dbraw/zinc/14/45/21/563144521.db2.gz	XGWPUGOKOZXOCD-AWEZNQCLSA-N	-1	0	471.529	3.794	1	0		JHAFRM
Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3S([O-])=CC(=O)N(C)C)c2n1	ZINC000043023991	563165351	/nfs/dbraw/zinc/16/53/51/563165351.db2.gz	AKQIOWLUWYTOHI-UMSFTDKQSA-N	-1	0	498.008	3.767	1	0		JHAFRM
Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)[n-]c2=O)c(C)c1	ZINC000045987605	563196462	/nfs/dbraw/zinc/19/64/62/563196462.db2.gz	XHKKCXMZBGDTIT-UHFFFAOYSA-N	-1	0	497.520	3.969	1	0	in-vitro	JHAFRM
C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])C[C@H](c2cc(F)cc(F)c2)CC1	ZINC000049035386	563198764	/nfs/dbraw/zinc/19/87/64/563198764.db2.gz	CGDIEFVZLOERLL-HUUCEWRRSA-N	-1	0	482.487	3.852	1	0		JHAFRM
C[C@H](Cc1ccn(-c2ccc(O)cn2)n1)C(=O)NC1=C(C(=O)[O-])CC[C@H](c2cccc(F)c2F)C1	ZINC000049125013	563202929	/nfs/dbraw/zinc/20/29/29/563202929.db2.gz	FYPOBEMFXYEHOZ-CABCVRRESA-N	-1	0	482.487	3.852	1	0		JHAFRM
CCCCCC[P@](=O)([O-])N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC	ZINC000058482389	563206593	/nfs/dbraw/zinc/20/65/93/563206593.db2.gz	LANGUDIQFDAOQB-FGZHOGPDSA-N	-1	0	478.574	3.711	1	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)c1	ZINC000061907584	563210682	/nfs/dbraw/zinc/21/06/82/563210682.db2.gz	SWFNFUNCTKNQAI-SANMLTNESA-N	-1	0	462.571	3.701	3	0		JHAFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)cc1	ZINC000061908632	563210777	/nfs/dbraw/zinc/21/07/77/563210777.db2.gz	IZCOXRIRVJFCQN-HHHXNRCGSA-N	-1	0	476.598	3.890	3	0		JHAFRM
CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000073224378	581095998	/nfs/dbraw/zinc/09/59/98/581095998.db2.gz	FSCJXQKDXZLROY-WTNAPCKOSA-N	-1	0	455.576	3.711	1	0		JHAFRM
CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(=C([O-])c2cccs2)[C@]1(O)C(F)(F)F	ZINC000004162562	194381731	/nfs/dbraw/zinc/38/17/31/194381731.db2.gz	RCYDNKZMUKJSCE-XEZPLFJOSA-N	-1	0	463.275	3.957	1	0		JHAFRM
CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl)OCO2	ZINC000001893329	562923961	/nfs/dbraw/zinc/92/39/61/562923961.db2.gz	RKTQDYUICJAAKQ-UHFFFAOYSA-N	-1	0	483.911	3.682	1	0		JHAFRM
O=C([O-])C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O	ZINC000002003155	562924430	/nfs/dbraw/zinc/92/44/30/562924430.db2.gz	PVDGZHKJXXVONO-MRXNPFEDSA-N	-1	0	451.445	3.501	1	0		JHAFRM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccn2)C(=O)[O-])cc1	ZINC000013445593	562964111	/nfs/dbraw/zinc/96/41/11/562964111.db2.gz	SCAJVSZKETYPPT-SFTDATJTSA-N	-1	0	475.545	3.547	1	0		JHAFRM
COc1cc(OC)cc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(Cl)ccc32)c1	ZINC000013561019	562975490	/nfs/dbraw/zinc/97/54/90/562975490.db2.gz	PPOOJIQTAPLDLF-RSXGOPAZSA-N	-1	0	496.947	3.699	1	0		JHAFRM
[NH3+]CCCC[C@H](O[P@](=O)([O-])CCCCc1ccccc1)C(=O)N(CC(=O)[O-])C1CCCCC1	ZINC000013600055	562978228	/nfs/dbraw/zinc/97/82/28/562978228.db2.gz	NPCGZZIMQIFYNV-QFIPXVFZSA-N	-1	0	482.558	3.955	1	0		JHAFRM
CCCc1c(COc2ccc(Cc3nnn(CCCC(=O)[O-])n3)cc2)ccc(C(C)=O)c1O	ZINC000013824190	562998130	/nfs/dbraw/zinc/99/81/30/562998130.db2.gz	ZNBVDUNYCQKZNF-UHFFFAOYSA-N	-1	0	452.511	3.568	1	0		JHAFRM
COc1cc([C@H]2Oc3c(cc(-c4cc(=O)c5c(O)cc([O-])cc5o4)cc3O)[C@@H]2CO)ccc1O	ZINC000014560041	563005995	/nfs/dbraw/zinc/00/59/95/563005995.db2.gz	GFENFUMHFBPKMO-IZHWHUGBSA-N	-1	0	464.426	3.501	1	0		JHAFRM
COc1ccccc1-c1cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O	ZINC000014956963	563007796	/nfs/dbraw/zinc/00/77/96/563007796.db2.gz	HVNXYZZCSQONQC-HNNXBMFYSA-N	-1	0	474.473	3.538	1	0		JHAFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C3C=CC=C[C@@H]3N(C)C(=O)[C@H]2c2nnn[n-]2)cc1	ZINC000026574841	563030323	/nfs/dbraw/zinc/03/03/23/563030323.db2.gz	JKCBHCHDWISWIV-XUZZJYLKSA-N	-1	0	492.587	3.676	1	0		JHAFRM
CN1Cc2cc(C(=O)N(Cc3nc4ccccc4[nH]3)C3CCCCC3)ccc2N[C@@H](CC(=O)[O-])C1=O	ZINC000026935788	563037480	/nfs/dbraw/zinc/03/74/80/563037480.db2.gz	CYAUKFWRXLZLMR-QHCPKHFHSA-N	-1	0	489.576	3.765	1	0		JHAFRM
CCOP(=O)(CN[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])OCC	ZINC000027558593	563046650	/nfs/dbraw/zinc/04/66/50/563046650.db2.gz	SUFFPAPPSXNKNZ-OAQYLSRUSA-N	-1	0	462.483	3.669	1	0		JHAFRM
CCCCc1ccc(C(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000028256046	563059244	/nfs/dbraw/zinc/05/92/44/563059244.db2.gz	PVPLXKNKBAHKBN-UHFFFAOYSA-N	-1	0	487.600	3.992	1	0		JHAFRM
O=C([O-])C[C@@H](c1ccc2c(c1)OCO2)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1	ZINC000028377408	563062693	/nfs/dbraw/zinc/06/26/93/563062693.db2.gz	HOXCYDQJLHZQJW-JOCHJYFZSA-N	-1	0	479.577	3.988	1	0		JHAFRM
CCOC(=O)CNC(=O)Nc1noc(C)c1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000028569424	563070367	/nfs/dbraw/zinc/07/03/67/563070367.db2.gz	NIZUIBULVFNPMB-UHFFFAOYSA-N	-1	0	469.338	3.647	1	0		JHAFRM
CC(=O)C[C@@H](c1ccccc1)c1c(=O)oc2ccccc2c1SC[C@@H](NC(C)=O)C(=O)[O-]	ZINC000028818558	563080174	/nfs/dbraw/zinc/08/01/74/563080174.db2.gz	LVAOENGTERCJHM-RBUKOAKNSA-N	-1	0	453.516	3.585	1	0		JHAFRM
O=C([O-])C(=O)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccccc2)cc1	ZINC000029052052	563093095	/nfs/dbraw/zinc/09/30/95/563093095.db2.gz	IUTAPBNVNAMGIL-UHFFFAOYSA-N	-1	0	493.566	3.864	1	0		JHAFRM
CCCC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)[C@H](O)C2	ZINC000031495580	563108092	/nfs/dbraw/zinc/10/80/92/563108092.db2.gz	WZTNWSOEOKNXLK-QGZVFWFLSA-N	-1	0	488.533	3.677	1	0		JHAFRM
CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1	ZINC000032016801	563109334	/nfs/dbraw/zinc/10/93/34/563109334.db2.gz	PZXGPIODQUWHNC-UHFFFAOYSA-N	-1	0	459.468	3.884	1	0		JHAFRM
COc1cc2cc(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)[O-])[nH]c2cc1OC	ZINC000045286763	563184067	/nfs/dbraw/zinc/18/40/67/563184067.db2.gz	HFNXSLJJIVHTAZ-JOCHJYFZSA-N	-1	0	487.512	3.863	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	ZINC000061903809	563210118	/nfs/dbraw/zinc/21/01/18/563210118.db2.gz	POSCBTOSYIWFGG-RUZDIDTESA-N	-1	0	466.534	3.531	3	0		JHAFRM
CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-]	ZINC000028755613	581096022	/nfs/dbraw/zinc/09/60/22/581096022.db2.gz	FSCJXQKDXZLROY-MTNREXPMSA-N	-1	0	455.576	3.711	1	0		JHAFRM
CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000073224377	581096041	/nfs/dbraw/zinc/09/60/41/581096041.db2.gz	FSCJXQKDXZLROY-VOQZNFBZSA-N	-1	0	455.576	3.711	1	0		JHAFRM
[NH3+]CCCC[C@H](O[P@@](=O)([O-])CCCCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)[O-]	ZINC000003775623	562927706	/nfs/dbraw/zinc/92/77/06/562927706.db2.gz	YNBOYTXJMIRRSS-GOTSBHOMSA-N	-1	0	488.521	3.751	1	0		JHAFRM
O=C([O-])CCc1ccccc1C[C@H]1OCO[C@@H]1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1	ZINC000003790822	562928166	/nfs/dbraw/zinc/92/81/66/562928166.db2.gz	MWQOKLJIUWWZJC-GGAORHGYSA-N	-1	0	484.936	3.974	1	0		JHAFRM
COc1ccc(S(=O)(=O)c2c([O-])c3ccc(C(=O)NCc4ccc(Cl)cc4)cc3[nH]c2=O)cc1	ZINC000008589471	562942086	/nfs/dbraw/zinc/94/20/86/562942086.db2.gz	CBLLWUUYPOTTKM-UHFFFAOYSA-N	-1	0	498.944	3.659	1	0		JHAFRM
Cc1nnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)s1	ZINC000008674505	562950454	/nfs/dbraw/zinc/95/04/54/562950454.db2.gz	YHFXJWRRQDJXOA-UHFFFAOYSA-N	-1	0	460.562	3.601	1	0		JHAFRM
O=C([O-])Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12	ZINC000013449096	562964541	/nfs/dbraw/zinc/96/45/41/562964541.db2.gz	BHKGNRQUAIGVSM-UHFFFAOYSA-N	-1	0	473.329	3.700	1	0		JHAFRM
COC(=O)c1ccc([N-]S(=O)(=O)c2sc3ccc(C)cc3c2C)c(S(C)(=O)=O)c1	ZINC000013587575	562977209	/nfs/dbraw/zinc/97/72/09/562977209.db2.gz	IUFSBHWVVCGHPE-UHFFFAOYSA-N	-1	0	453.563	3.509	1	0		JHAFRM
COc1ccccc1N1CCN(CCn2c([O-])nc3cc(-c4ccc(Cl)cc4)[nH]c3c2=O)CC1	ZINC000013641895	562980318	/nfs/dbraw/zinc/98/03/18/562980318.db2.gz	MOIUZUKSUMOMKZ-UHFFFAOYSA-N	-1	0	479.968	3.581	1	0		JHAFRM
[NH3+][C@H](c1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013807047	562995357	/nfs/dbraw/zinc/99/53/57/562995357.db2.gz	ZCWSCSISGQAJNC-SGNDLWITSA-N	-1	0	480.501	3.585	1	0		JHAFRM
O=C([O-])C[C@H](O)C[C@H](O)CCn1c(C(F)(F)F)nc(-c2cccnc2)c1-c1ccc(F)cc1	ZINC000013833942	563000643	/nfs/dbraw/zinc/00/06/43/563000643.db2.gz	CWAJYFDESKFQJM-IAGOWNOFSA-N	-1	0	467.419	3.747	1	0		JHAFRM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)ccc4O)c3O)nc2c1	ZINC000014956760	563007578	/nfs/dbraw/zinc/00/75/78/563007578.db2.gz	QHNWGYJBPWRWJW-CYBMUJFWSA-N	-1	0	494.891	3.888	1	0		JHAFRM
O=C(Nc1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1	ZINC000024974122	563020348	/nfs/dbraw/zinc/02/03/48/563020348.db2.gz	MIJGLXFQYBTIFY-UHFFFAOYSA-N	-1	0	480.933	3.939	1	0	in-vivo	JHAFRM
O=C([O-])[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC(F)(F)F)c1	ZINC000026664936	563032940	/nfs/dbraw/zinc/03/29/40/563032940.db2.gz	QPVLXBDULRLXSO-CQSZACIVSA-N	-1	0	471.240	3.919	1	0		JHAFRM
CCC(=O)O[C@]1(C(=O)[O-])[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(CCl)[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000026980108	563038533	/nfs/dbraw/zinc/03/85/33/563038533.db2.gz	RSPFLGNSMJQHEG-RRXMKKKLSA-N	-1	0	482.976	3.989	1	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]c2[nH]c(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)c1	ZINC000027084181	563039268	/nfs/dbraw/zinc/03/92/68/563039268.db2.gz	POTCXSSAQHZCIS-UHFFFAOYSA-N	-1	0	459.471	3.608	1	0		JHAFRM
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)N2CCC[C@@H]2C(=O)[O-])cc1	ZINC000027878621	563052681	/nfs/dbraw/zinc/05/26/81/563052681.db2.gz	UCUWBWHRRQVJDP-PXDATVDWSA-N	-1	0	493.560	3.639	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2COc2ccc3c(c2)OCO3)c1Br	ZINC000028008607	563054639	/nfs/dbraw/zinc/05/46/39/563054639.db2.gz	PSJPXXLGYRBSEJ-UHFFFAOYSA-N	-1	0	473.326	3.916	1	0		JHAFRM
Cc1noc([N-]S(=O)(=O)c2sccc2COc2ccc3c(c2)OCO3)c1Br	ZINC000028008560	563054653	/nfs/dbraw/zinc/05/46/53/563054653.db2.gz	HMIVSRRWRYUMJJ-UHFFFAOYSA-N	-1	0	473.326	3.916	1	0		JHAFRM
COc1ccc([C@@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCN4C)n2)cn1	ZINC000028568930	563070213	/nfs/dbraw/zinc/07/02/13/563070213.db2.gz	ZSYFEFOBOJYQCG-QGZVFWFLSA-N	-1	0	467.595	3.780	1	0		JHAFRM
COc1cc2ccc(C(C)(C)C)nc2c(N(C)CCCNC(=O)N[C@@H](CCSC)C(=O)[O-])c1	ZINC000028642608	563072983	/nfs/dbraw/zinc/07/29/83/563072983.db2.gz	QTLMAANOQDRVRF-SFHVURJKSA-N	-1	0	476.643	3.873	1	0		JHAFRM
CSc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801873	563115784	/nfs/dbraw/zinc/11/57/84/563115784.db2.gz	XQDJISOXSDMORY-JOCHJYFZSA-N	-1	0	495.578	3.989	1	0		JHAFRM
O=C([O-])C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2	ZINC000036269270	563124983	/nfs/dbraw/zinc/12/49/83/563124983.db2.gz	YGOKSIVHHLSPET-KRWDZBQOSA-N	-1	0	451.479	3.579	1	0		JHAFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CC(=O)c4ccccc4Cl)CC3)c(F)cc2c1=O	ZINC000040566168	563145744	/nfs/dbraw/zinc/14/57/44/563145744.db2.gz	HLMBKRGTVKVFSW-UHFFFAOYSA-N	-1	0	483.927	3.832	1	0		JHAFRM
CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)[O-])CC1	ZINC000040878639	563152622	/nfs/dbraw/zinc/15/26/22/563152622.db2.gz	AOBTZEZFLADCMR-LJQANCHMSA-N	-1	0	480.608	3.794	1	0		JHAFRM
O=C([O-])c1cc(Cl)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1	ZINC000040943239	563159072	/nfs/dbraw/zinc/15/90/72/563159072.db2.gz	GEBUDDVQSUDCAD-UHFFFAOYSA-N	-1	0	486.933	3.743	1	0		JHAFRM
Cc1cc(-c2nnn(Cc3ccc(C(=O)[O-])cc3)n2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1	ZINC000045364752	563192887	/nfs/dbraw/zinc/19/28/87/563192887.db2.gz	OWOLTKBAJMKTQW-UHFFFAOYSA-N	-1	0	496.449	3.739	1	0		JHAFRM
CC(=O)NCCCCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358398	562959692	/nfs/dbraw/zinc/95/96/92/562959692.db2.gz	ZHWBQEQTXOAPRB-XMMPIXPASA-N	-1	0	468.550	3.573	1	0		JHAFRM
CCc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)[O-])cc1	ZINC000013438696	562962676	/nfs/dbraw/zinc/96/26/76/562962676.db2.gz	ZFEZMZIUQXOHHJ-PMACEKPBSA-N	-1	0	499.416	3.521	1	0		JHAFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1	ZINC000013472619	562966037	/nfs/dbraw/zinc/96/60/37/562966037.db2.gz	OTRLSMNUUKTGCC-HSZRJFAPSA-N	-1	0	474.561	3.779	1	0		JHAFRM
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[N@@H+](CCc1ccc(-c3ccccc3)cc1)C2	ZINC000013491486	562969503	/nfs/dbraw/zinc/96/95/03/562969503.db2.gz	OZDQHYCOGCUVHI-UHFFFAOYSA-N	-1	0	450.516	3.737	1	0		JHAFRM
C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[n-]2)[C@H]1c1ccccc1)c1cc(F)cc(C(F)(F)F)c1	ZINC000013781980	562992269	/nfs/dbraw/zinc/99/22/69/562992269.db2.gz	NARUIMYMUWQLQE-CAYVGHNUSA-N	-1	0	466.435	3.933	1	0		JHAFRM
O=C([O-])C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000013797836	562993498	/nfs/dbraw/zinc/99/34/98/562993498.db2.gz	HRMWQQBRFJMAPM-OAQYLSRUSA-N	-1	0	471.918	3.902	1	0		JHAFRM
Cc1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956868	563007836	/nfs/dbraw/zinc/00/78/36/563007836.db2.gz	WNBXSHDGFJUTNR-QGZVFWFLSA-N	-1	0	458.474	3.838	1	0		JHAFRM
CC(C)n1nnnc1C(C=C=C[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1	ZINC000026818262	563035571	/nfs/dbraw/zinc/03/55/71/563035571.db2.gz	XJYKQLOZROGRRD-MSQWQTORSA-N	-1	0	496.514	3.789	1	0		JHAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1cccc(OC)c1[S-])CC(C)C	ZINC000026825784	563035917	/nfs/dbraw/zinc/03/59/17/563035917.db2.gz	ZRAVEDCBYCDDKB-FPOVZHCZSA-N	-1	0	458.624	3.671	1	0		JHAFRM
O=C([O-])C[C@@H](CC(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1	ZINC000026937022	563037580	/nfs/dbraw/zinc/03/75/80/563037580.db2.gz	MSDDKDYPXDQVSU-CQSZACIVSA-N	-1	0	468.289	3.879	1	0		JHAFRM
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC[C@H]2C(=O)NCCCCC(=O)[O-])cc1	ZINC000028363945	563061864	/nfs/dbraw/zinc/06/18/64/563061864.db2.gz	NIAZEGWJDYAMFA-QHCPKHFHSA-N	-1	0	494.592	3.934	1	0		JHAFRM
O=C([O-])Cc1cc(=O)n(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc12	ZINC000029128434	563096223	/nfs/dbraw/zinc/09/62/23/563096223.db2.gz	RHMFIJIAVXUVPF-UHFFFAOYSA-N	-1	0	481.512	3.565	1	0		JHAFRM
CN(c1cccn([O-])c1=O)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	ZINC000029128663	563096408	/nfs/dbraw/zinc/09/64/08/563096408.db2.gz	HVBCQBVRPBCTHZ-UHFFFAOYSA-N	-1	0	456.398	3.602	1	0		JHAFRM
O=C([O-])C[C@@H]1CN(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc21	ZINC000029129109	563096610	/nfs/dbraw/zinc/09/66/10/563096610.db2.gz	HHTIVXXYFHLNOF-GOSISDBHSA-N	-1	0	483.528	3.637	1	0		JHAFRM
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1[O-])Nc1cccc(Cl)c1Cl	ZINC000035904471	563121196	/nfs/dbraw/zinc/12/11/96/563121196.db2.gz	MACGYSKOHXSPKV-UHFFFAOYSA-N	-1	0	479.773	3.590	1	0		JHAFRM
Cc1ccc2c(c1)C(=O)N(CCOC(=S)[N-]c1ccc(I)cc1)C2=O	ZINC000040900725	563154735	/nfs/dbraw/zinc/15/47/35/563154735.db2.gz	LCPFTKBDGTWABO-UHFFFAOYSA-N	-1	0	466.300	3.609	1	0		JHAFRM
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCCCc3ccccn3)cc2)nc1	ZINC000042922423	563163712	/nfs/dbraw/zinc/16/37/12/563163712.db2.gz	XSRICFHUKRZKPX-UHFFFAOYSA-N	-1	0	485.587	3.751	1	0		JHAFRM
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1[C@H](S(=O)(=O)[O-])N2	ZINC000049803420	563204163	/nfs/dbraw/zinc/20/41/63/563204163.db2.gz	LRPVJDOMJMKIHA-REWPJTCUSA-N	-1	0	466.515	3.752	1	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061896935	563209817	/nfs/dbraw/zinc/20/98/17/563209817.db2.gz	MBLDKIHKUOYOPP-HXUWFJFHSA-N	-1	0	467.374	3.521	3	0		JHAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	ZINC000061896936	563209827	/nfs/dbraw/zinc/20/98/27/563209827.db2.gz	MBLDKIHKUOYOPP-FQEVSTJZSA-N	-1	0	467.374	3.521	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CCCC1	ZINC000061902928	563210044	/nfs/dbraw/zinc/21/00/44/563210044.db2.gz	UBQCTLLJDXAXLD-JOCHJYFZSA-N	-1	0	460.983	3.648	3	0		JHAFRM
Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)c2ccccc2CCc2ccccc2)c1	ZINC000061904984	563210248	/nfs/dbraw/zinc/21/02/48/563210248.db2.gz	INGBWYJGBMAREF-HHHXNRCGSA-N	-1	0	476.598	3.890	3	0		JHAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)C/C=C/c1ccccc1	ZINC000061907306	563210595	/nfs/dbraw/zinc/21/05/95/563210595.db2.gz	JFHWBBWKLXKONS-HWWNHIDJSA-N	-1	0	480.508	3.746	3	0		JHAFRM