smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1NC(=O)CNC(C)=O	ZINC000001550373	562921155	/nfs/dbraw/zinc/92/11/55/562921155.db2.gz	UTPRHEIGNOUYIO-UHFFFAOYSA-N	-1	0	467.372	2.266	1	0		JEAFRM
Cc1ccc(OC(=O)[C@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c2ccsc2)cc1	ZINC000004217562	562932794	/nfs/dbraw/zinc/93/27/94/562932794.db2.gz	DGNAUIYWRWICBR-CYJAXWMASA-N	-1	0	474.560	2.377	1	0	in-man	JEAFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1	ZINC000013441538	562963365	/nfs/dbraw/zinc/96/33/65/562963365.db2.gz	UFJUFUWNIIBKKK-KRWDZBQOSA-N	-1	0	465.466	2.058	1	0		JEAFRM
COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(CC(=O)N3CCOCC3)CCCO2)C(=O)[O-])cc1	ZINC000013442313	562963588	/nfs/dbraw/zinc/96/35/88/562963588.db2.gz	ZMKIAFJBCJTUFC-CUNXSJBXSA-N	-1	0	496.560	2.272	1	0		JEAFRM
CC(C)[C@H](NC(=O)[C@@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1	ZINC000014947282	563006909	/nfs/dbraw/zinc/00/69/09/563006909.db2.gz	WSQQNURYWZYILE-VJBMBRPKSA-N	-1	0	486.590	2.323	1	0		JEAFRM
CC(C)c1nc(N(C)c2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014978039	563010720	/nfs/dbraw/zinc/01/07/20/563010720.db2.gz	KOTLFRFIWUOROR-VEUZHWNKSA-N	-1	0	485.520	2.297	1	0	in-vitro	JEAFRM
O=C([O-])[C@H](CNC(=O)c1cc2cc(OCc3ccncc3)ccc2[nH]1)NS(=O)(=O)c1ccccc1	ZINC000026674093	563033502	/nfs/dbraw/zinc/03/35/02/563033502.db2.gz	WIZURQYKLFLLIB-QFIPXVFZSA-N	-1	0	494.529	2.303	1	0		JEAFRM
Cc1c(CNc2ccc(Cl)c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2)ccc2[nH+]c(N)nc(N)c12	ZINC000027525172	563045502	/nfs/dbraw/zinc/04/55/02/563045502.db2.gz	SGUMXALIXOMJSH-HNNXBMFYSA-N	-1	0	472.889	2.026	1	0		JEAFRM
CCN(CC)C(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2SC1	ZINC000027759636	563051453	/nfs/dbraw/zinc/05/14/53/563051453.db2.gz	KAOYLJBZUHISAX-WMLDXEAASA-N	-1	0	485.678	2.389	1	0		JEAFRM
CC(C)C[C@@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)[NH2+][C@@H](CC(C)C)C(=O)[O-]	ZINC000027886284	563052827	/nfs/dbraw/zinc/05/28/27/563052827.db2.gz	CMUWFJKNQOZJLH-CEXWTWQISA-N	-1	0	473.507	2.467	1	0		JEAFRM
COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)CCC(=O)N2CCC[C@H]2C(=O)[O-])cc1OC	ZINC000028007216	563054634	/nfs/dbraw/zinc/05/46/34/563054634.db2.gz	SFEYLVUYPIDQER-PMACEKPBSA-N	-1	0	482.533	2.470	1	0		JEAFRM
Cc1cc(COc2ccc(C(=O)N[C@H]3COC[C@@]34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1	ZINC000028892706	563085298	/nfs/dbraw/zinc/08/52/98/563085298.db2.gz	CNPXAHGTJQERBN-FQEVSTJZSA-N	-1	0	474.473	2.444	1	0		JEAFRM
COc1ccc2cc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)NCCc3ccccc3)ccc2c1	ZINC000029326855	563100410	/nfs/dbraw/zinc/10/04/10/563100410.db2.gz	JPQIHPJONTXFIU-NRFANRHFSA-N	-1	0	456.520	2.329	1	0		JEAFRM
Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c(C)c1)C(=O)[O-]	ZINC000038381617	563134107	/nfs/dbraw/zinc/13/41/07/563134107.db2.gz	MWYWLZQVFNXNEI-IBGZPJMESA-N	-1	0	469.925	2.447	1	0		JEAFRM
Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)[O-]	ZINC000038381615	563134173	/nfs/dbraw/zinc/13/41/73/563134173.db2.gz	XWJUDXXALXRTIE-SFHVURJKSA-N	-1	0	469.925	2.447	1	0		JEAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccccc2)cc1S(=O)(=O)C1CCCCC1	ZINC000039346346	563136717	/nfs/dbraw/zinc/13/67/17/563136717.db2.gz	VZJCANKTCNCOOB-UHFFFAOYSA-N	-1	0	488.609	2.299	1	0		JEAFRM
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC)cc(-c3ccccc3)n2)CC1	ZINC000043078967	563166884	/nfs/dbraw/zinc/16/68/84/563166884.db2.gz	DQFLHAWZQBWZJA-IBGZPJMESA-N	-1	0	498.536	2.021	1	0		JEAFRM
COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c([O-])c(=O)n1C	ZINC000058590718	563208073	/nfs/dbraw/zinc/20/80/73/563208073.db2.gz	JGNGTGUUSAINFD-GWCFXTLKSA-N	-1	0	456.833	2.060	1	0		JEAFRM
COc1ccc(C2=C(OCC(=O)[C@H](CC(=O)[O-])NC(=O)OCc3ccccc3)COC2=O)cc1	ZINC000003809618	562928666	/nfs/dbraw/zinc/92/86/66/562928666.db2.gz	QNMZHCIAVRYLRO-SFHVURJKSA-N	-1	0	469.446	2.319	1	0		JEAFRM
O=C1O[C@@H](C[N-]C(=S)C(F)F)CN1c1cc(F)c(N2C=CS(=O)(=O)CC2)c(F)c1	ZINC000003986749	562931619	/nfs/dbraw/zinc/93/16/19/562931619.db2.gz	XWRYATIDECDFNQ-JTQLQIEISA-N	-1	0	453.439	2.178	1	0		JEAFRM
O=C([O-])c1cc(Br)ccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000013177638	562961864	/nfs/dbraw/zinc/96/18/64/562961864.db2.gz	IEXBFZKQQYNEHO-UHFFFAOYSA-N	-1	0	469.313	2.421	1	0		JEAFRM
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)[O-])N(C)C	ZINC000013765471	562990565	/nfs/dbraw/zinc/99/05/65/562990565.db2.gz	BLDGRRAWEZASPT-RTFZILSDSA-N	-1	0	467.566	2.025	1	0		JEAFRM
NS(=O)(=O)c1ccc(Nc2ccnc([N-]S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1	ZINC000013835304	563001285	/nfs/dbraw/zinc/00/12/85/563001285.db2.gz	OJHDVAOAFKILCS-UHFFFAOYSA-N	-1	0	495.411	2.364	1	0		JEAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(Cl)c1	ZINC000014952744	563007333	/nfs/dbraw/zinc/00/73/33/563007333.db2.gz	AJIITFRKTJWAAX-SFHVURJKSA-N	-1	0	451.932	2.187	1	0		JEAFRM
COc1ccc(OC)c2[nH]c(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)nc21	ZINC000026850886	563037358	/nfs/dbraw/zinc/03/73/58/563037358.db2.gz	NLZPVKJFFHYJNR-INIZCTEOSA-N	-1	0	481.509	2.080	1	0		JEAFRM
CC(C)C[C@H]([NH2+][C@H](O)[C@H](CC(C)C)N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000027886293	563052804	/nfs/dbraw/zinc/05/28/04/563052804.db2.gz	CMUWFJKNQOZJLH-GBESFXJTSA-N	-1	0	473.507	2.467	1	0		JEAFRM
CCCC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000029405780	563102803	/nfs/dbraw/zinc/10/28/03/563102803.db2.gz	FCGWBYAFJPFQLP-HSALFYBXSA-N	-1	0	471.535	2.167	1	0		JEAFRM
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O)N(C)C	ZINC000040392945	563138113	/nfs/dbraw/zinc/13/81/13/563138113.db2.gz	XTEHMRJXZGIECL-UPVQGACJSA-N	-1	0	492.576	2.117	1	0		JEAFRM
O=[P@@]([O-])(Oc1ccccc1)O[C@H](CNS(=O)(=O)c1ccc(F)cc1)CN1CCOCC1	ZINC000040404318	563139894	/nfs/dbraw/zinc/13/98/94/563139894.db2.gz	PRPFQUPNAOSQLR-GOSISDBHSA-N	-1	0	474.447	2.001	1	0		JEAFRM
CCN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c([O-])c3ncccc32)CC1=O	ZINC000040408863	563140441	/nfs/dbraw/zinc/14/04/41/563140441.db2.gz	YSIMBNDIQQVRNI-CQSZACIVSA-N	-1	0	486.525	2.144	1	0		JEAFRM
CSc1ccc(Cn2c3nc4c(c(=O)n(C)c(=O)n4C)n3c(=O)c(CC=C(C)C)c2[O-])cc1	ZINC000040465384	563144108	/nfs/dbraw/zinc/14/41/08/563144108.db2.gz	BVPASSRPEOFGMD-UHFFFAOYSA-N	-1	0	467.551	2.031	1	0		JEAFRM
CN(C)C(=O)C(=O)N(C)c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc21	ZINC000040848840	563149796	/nfs/dbraw/zinc/14/97/96/563149796.db2.gz	CRCIOZGONWLDOR-UHFFFAOYSA-N	-1	0	450.430	2.166	1	0		JEAFRM
O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(CCN3CCOCC3)c2)c1	ZINC000045245641	563181793	/nfs/dbraw/zinc/18/17/93/563181793.db2.gz	MQVAGKUGJBLFDH-UHFFFAOYSA-N	-1	0	456.524	2.381	1	0		JEAFRM
CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)occ(-c2ccc4c(c2)OCO4)c3=O)OC1(C)C	ZINC000045338406	563190812	/nfs/dbraw/zinc/19/08/12/563190812.db2.gz	DQYVNBGRTSTPCP-WBADGQHESA-N	-1	0	472.446	2.145	1	0		JEAFRM
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1[n-]c(=O)c2cc(Br)ccc21	ZINC000045496859	563195943	/nfs/dbraw/zinc/19/59/43/563195943.db2.gz	XXAAVYCFABGUDJ-UHFFFAOYSA-N	-1	0	466.313	2.214	1	0		JEAFRM
CC[C@H](O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049067211	563200762	/nfs/dbraw/zinc/20/07/62/563200762.db2.gz	PMCDVNCHDQOSPK-SFHVURJKSA-N	-1	0	456.478	2.445	1	0		JEAFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCO2	ZINC000061905373	563210304	/nfs/dbraw/zinc/21/03/04/563210304.db2.gz	IHYBOSIMTKMDME-FQEVSTJZSA-N	-1	0	483.468	2.453	3	0		JEAFRM
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118915331	571843789	/nfs/dbraw/zinc/84/37/89/571843789.db2.gz	ZFFFJLDTCLJDHL-HWGBZJRNSA-N	-1	0	496.641	2.304	1	0	endogenous,world	JEAFRM
CC(C)=CCC/C(C)=C/CC[C@H](C)CCO[P@@](=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004095599	560193495	/nfs/dbraw/zinc/19/34/95/560193495.db2.gz	RHJMCOLWMXJOGE-ITKOZAIFSA-N	-1	0	466.508	2.419	1	0	in-vitro,metabolite	JEAFRM
O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2	ZINC000013436090	562962321	/nfs/dbraw/zinc/96/23/21/562962321.db2.gz	HTJMDVDUBVVYKB-UGKGYDQZSA-N	-1	0	492.576	2.488	1	0		JEAFRM
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1O)N1CCOCC1	ZINC000013487257	562967653	/nfs/dbraw/zinc/96/76/53/562967653.db2.gz	ZOLMNZVRDNSSAX-UHFFFAOYSA-N	-1	0	479.276	2.198	1	0		JEAFRM
Cc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)[O-])c1cccc(F)c1	ZINC000013489945	562969118	/nfs/dbraw/zinc/96/91/18/562969118.db2.gz	DHLKXUDAGRMGLV-FQEVSTJZSA-N	-1	0	494.527	2.388	1	0		JEAFRM
CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1F	ZINC000013558418	562974332	/nfs/dbraw/zinc/97/43/32/562974332.db2.gz	QFEWGBGLVNXQQR-UHFFFAOYSA-N	-1	0	459.952	2.243	1	0		JEAFRM
CCCC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000013733513	562985658	/nfs/dbraw/zinc/98/56/58/562985658.db2.gz	FCGWBYAFJPFQLP-UFYCRDLUSA-N	-1	0	471.535	2.167	1	0		JEAFRM
CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1	ZINC000014947281	563006868	/nfs/dbraw/zinc/00/68/68/563006868.db2.gz	WSQQNURYWZYILE-AJSBUHFISA-N	-1	0	486.590	2.323	1	0		JEAFRM
O=C([O-])[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCS(=O)(=O)c1ccccc1	ZINC000026656682	563032481	/nfs/dbraw/zinc/03/24/81/563032481.db2.gz	BKYFVPDFOPOWNB-HNNXBMFYSA-N	-1	0	465.336	2.294	1	0		JEAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(c3ccccc3)S(=O)(=O)c3ccccc3)[C@H](C)[C@H]12	ZINC000027746436	563051150	/nfs/dbraw/zinc/05/11/50/563051150.db2.gz	MUVJSICPYVVTOM-KQEPKPNTSA-N	-1	0	456.520	2.078	1	0		JEAFRM
CCN(CC)C(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	ZINC000027759654	563051499	/nfs/dbraw/zinc/05/14/99/563051499.db2.gz	KAOYLJBZUHISAX-RHSMWYFYSA-N	-1	0	485.678	2.389	1	0		JEAFRM
O=C([O-])[C@H]1CCCN1C(=O)CSCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028104046	563056225	/nfs/dbraw/zinc/05/62/25/563056225.db2.gz	STQFKBJPBVBXSG-WOJBJXKFSA-N	-1	0	454.548	2.406	1	0		JEAFRM
CC(C)C[C@H](NC(=O)N1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)[O-]	ZINC000029206569	563098365	/nfs/dbraw/zinc/09/83/65/563098365.db2.gz	SSLBUOVBFKPQMF-FCHUYYIVSA-N	-1	0	499.612	2.396	1	0		JEAFRM
CN(C)C(=O)N1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)C(=O)C1	ZINC000036435977	563130127	/nfs/dbraw/zinc/13/01/27/563130127.db2.gz	SZDOFGXOMUUDOV-UHFFFAOYSA-N	-1	0	491.483	2.446	1	0		JEAFRM
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1[O-]	ZINC000038210769	563133189	/nfs/dbraw/zinc/13/31/89/563133189.db2.gz	BARFVEBATVBYQH-KGVIQGDOSA-N	-1	0	450.491	2.481	1	0		JEAFRM
CCOC(=O)c1sc([N-]c2nc(NC)cc(NCc3ccc(S(N)(=O)=O)cc3)n2)nc1C	ZINC000038382285	563134169	/nfs/dbraw/zinc/13/41/69/563134169.db2.gz	VMALAVRJTWYJIQ-UHFFFAOYSA-N	-1	0	477.572	2.463	1	0		JEAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1[S@@](=O)C1CCCCC1	ZINC000040639367	563147122	/nfs/dbraw/zinc/14/71/22/563147122.db2.gz	KPXANMATXHRDJO-HHHXNRCGSA-N	-1	0	462.571	2.226	1	0		JEAFRM
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(NC)cc(-c3ccccc3)n2)CC1	ZINC000043023848	563165248	/nfs/dbraw/zinc/16/52/48/563165248.db2.gz	ILBSLTGONVJRRL-IBGZPJMESA-N	-1	0	497.552	2.054	1	0		JEAFRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4cccc5nsnc54)CC3)nc21	ZINC000045245451	563181750	/nfs/dbraw/zinc/18/17/50/563181750.db2.gz	AXYXCKWBLOGHNB-UHFFFAOYSA-N	-1	0	496.578	2.033	1	0		JEAFRM
CCc1cc2c(nc(NC(=O)NCCC(=O)[O-])nc2N2CCN(C(=O)CC(F)(F)F)CC2)s1	ZINC000045259027	563183025	/nfs/dbraw/zinc/18/30/25/563183025.db2.gz	BNUMOPVPBJTHOS-UHFFFAOYSA-N	-1	0	488.492	2.451	1	0		JEAFRM
CNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-]	ZINC000058583005	563207887	/nfs/dbraw/zinc/20/78/87/563207887.db2.gz	VZWBMZSNAZAVJS-IPMKNSEASA-N	-1	0	497.331	2.172	1	0		JEAFRM
C[C@@H]1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)cc2[S-])=NN1	ZINC000006013601	562936397	/nfs/dbraw/zinc/93/63/97/562936397.db2.gz	HJMFINQPYYWNJT-SECBINFHSA-N	-1	0	457.940	2.151	1	0		JEAFRM
CCCCOc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C2CCN(C(=O)OCCOC)CC2)cc1	ZINC000013863419	563003369	/nfs/dbraw/zinc/00/33/69/563003369.db2.gz	IRVGVLJCCVMVAY-LJQANCHMSA-N	-1	0	472.560	2.092	1	0		JEAFRM
CCC(O)(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1)C(C)C	ZINC000014947289	563006894	/nfs/dbraw/zinc/00/68/94/563006894.db2.gz	NPPMWBNLEVQVOR-PXNSSMCTSA-N	-1	0	466.600	2.140	1	0		JEAFRM
COc1ccc(-c2nc(CN3C(=O)C[C@@]4(C(=O)N(CC(=O)[O-])c5ccc(Cl)cc54)C3=O)no2)cc1	ZINC000014976745	563010464	/nfs/dbraw/zinc/01/04/64/563010464.db2.gz	FNJGDJONLJMSIZ-HSZRJFAPSA-N	-1	0	496.863	2.027	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cc(F)cc(F)c1	ZINC000026154435	563022514	/nfs/dbraw/zinc/02/25/14/563022514.db2.gz	ZOCWVUBLRQIQFD-INIZCTEOSA-N	-1	0	464.494	2.370	1	0		JEAFRM
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026576763	563030696	/nfs/dbraw/zinc/03/06/96/563030696.db2.gz	NOJHFIBABLMWLY-VABKMULXSA-N	-1	0	483.565	2.036	1	0		JEAFRM
CC(C)N1Cc2cc(C(=O)N(C)Cc3nc4cccnc4[nH]3)ccc2N[C@@H](CC(=O)[O-])C1=O	ZINC000026940751	563037753	/nfs/dbraw/zinc/03/77/53/563037753.db2.gz	DOPHFAZXVAQXOW-SFHVURJKSA-N	-1	0	450.499	2.236	1	0		JEAFRM
C[C@@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027076020	563038961	/nfs/dbraw/zinc/03/89/61/563038961.db2.gz	YSFXOJFUPWQTFB-BERHBOFZSA-N	-1	0	477.561	2.484	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)N1CCc2ccc(Cl)cc2C1)N1CCc2ccc(Cl)cc2C1	ZINC000028242404	563058753	/nfs/dbraw/zinc/05/87/53/563058753.db2.gz	TUIMJIQJOODGGR-UHFFFAOYSA-N	-1	0	476.407	2.489	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)N1CCc2cccc(Cl)c2C1)N1CCc2cccc(Cl)c2C1	ZINC000028244154	563058844	/nfs/dbraw/zinc/05/88/44/563058844.db2.gz	UIDWNHNKSJQCFK-UHFFFAOYSA-N	-1	0	476.407	2.489	1	0		JEAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1ccc(Cl)c(Cl)c1	ZINC000028255963	563059242	/nfs/dbraw/zinc/05/92/42/563059242.db2.gz	RAGWYECTLDCARL-UTUOFQBUSA-N	-1	0	452.216	2.384	1	0		JEAFRM
Cc1cc(COc2ccc(C(=O)N[C@@H]3COC[C@@]34C(=O)[N-]C(=O)NC4=O)cc2)c2ccccc2n1	ZINC000028892701	563085284	/nfs/dbraw/zinc/08/52/84/563085284.db2.gz	CNPXAHGTJQERBN-HXUWFJFHSA-N	-1	0	474.473	2.444	1	0		JEAFRM
CCCSc1nc2c(nnn2[C@@H]2C[C@H](C(=O)[O-])[C@@H](O)[C@H]2O)c(N[C@@H]2C[C@H]2c2ccccc2)n1	ZINC000028957408	563088421	/nfs/dbraw/zinc/08/84/21/563088421.db2.gz	KERJWBKULGUMDV-SSDGSGIASA-N	-1	0	470.555	2.059	1	0		JEAFRM
CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)[O-]	ZINC000029204931	563098307	/nfs/dbraw/zinc/09/83/07/563098307.db2.gz	WMZUABKVUWXPFL-LEWJYISDSA-N	-1	0	472.586	2.363	1	0		JEAFRM
CC(C)(C)OC(=O)NCCCC[C@H]([NH2+][C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)[O-]	ZINC000029347696	563101474	/nfs/dbraw/zinc/10/14/74/563101474.db2.gz	SWAFCAYLJAGDHL-IRXDYDNUSA-N	-1	0	463.531	2.157	1	0		JEAFRM
O=S(=O)([N-]CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1c(F)cccc1F	ZINC000036380428	563127614	/nfs/dbraw/zinc/12/76/14/563127614.db2.gz	YRYMOQJJPIZJFQ-UHFFFAOYSA-N	-1	0	476.523	2.163	3	0		JEAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)C1CCCCCC1	ZINC000039346348	563136686	/nfs/dbraw/zinc/13/66/86/563136686.db2.gz	COTVKWOXLHNTPV-UHFFFAOYSA-N	-1	0	492.597	2.282	1	0		JEAFRM
CCCCCCS(=O)(=O)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O	ZINC000039346355	563136692	/nfs/dbraw/zinc/13/66/92/563136692.db2.gz	PBHINQPVGHLVOM-UHFFFAOYSA-N	-1	0	480.586	2.140	1	0		JEAFRM
O=C([O-])CCc1c(C=C2C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)[nH]c2c1C(=O)CCC2	ZINC000058576056	563207728	/nfs/dbraw/zinc/20/77/28/563207728.db2.gz	HXIVCBZYBQNXPZ-LGMDPLHJSA-N	-1	0	499.545	2.065	1	0		JEAFRM
CO[N-]C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000003974112	562931305	/nfs/dbraw/zinc/93/13/05/562931305.db2.gz	DZWDMZDGTWVZOD-SFTDATJTSA-N	-1	0	469.538	2.302	1	0		JEAFRM
C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CC[NH+](C)CC3)cn2)C[C@H](C)[NH2+]1	ZINC000005742211	562934705	/nfs/dbraw/zinc/93/47/05/562934705.db2.gz	YBKKWAYASIEQIJ-CALCHBBNSA-N	-1	0	494.571	2.161	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)CN1CCC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1	ZINC000013436059	562962326	/nfs/dbraw/zinc/96/23/26/562962326.db2.gz	RYILTXKXDOUWET-NQIIRXRSSA-N	-1	0	465.554	2.338	1	0		JEAFRM
CCNc1c(=O)c(=O)c1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)[O-]	ZINC000013440229	562963026	/nfs/dbraw/zinc/96/30/26/562963026.db2.gz	JCACADCJSPBGQP-NXUIRSDOSA-N	-1	0	477.304	2.445	1	0		JEAFRM
O=C([O-])C[C@@H](NC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1	ZINC000013441584	562963406	/nfs/dbraw/zinc/96/34/06/562963406.db2.gz	DCWHOPPHZDRBTQ-GOSISDBHSA-N	-1	0	479.493	2.448	1	0		JEAFRM
O=c1cnn(-c2ccc(S(=O)(=O)Nc3c(F)c(F)c(F)c(F)c3F)c(Cl)c2)c(=O)[n-]1	ZINC000026020553	563021949	/nfs/dbraw/zinc/02/19/49/563021949.db2.gz	AAQAEBAWYKLFMM-UHFFFAOYSA-N	-1	0	468.747	2.071	1	0		JEAFRM
Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)[O-])c4O3)O2)c(=O)[nH]c1=O	ZINC000026719090	563033772	/nfs/dbraw/zinc/03/37/72/563033772.db2.gz	DTKOIKTXZRVBFB-VTIMPKLBSA-N	-1	0	464.367	2.050	1	0		JEAFRM
Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(CCC(=O)[O-])ccc4O3)O2)c(=O)[nH]c1=O	ZINC000026719075	563033778	/nfs/dbraw/zinc/03/37/78/563033778.db2.gz	VEDIEJLAXGGJHK-RYLQQEHASA-N	-1	0	464.367	2.050	1	0		JEAFRM
C[C@@H]([NH2+][C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-]	ZINC000026831006	563036307	/nfs/dbraw/zinc/03/63/07/563036307.db2.gz	MISTVBLNTPJKRP-PWSUYJOCSA-N	-1	0	476.411	2.118	1	0		JEAFRM
CC(C)C[C@H](NC(=O)N1CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)[O-]	ZINC000029206268	563098382	/nfs/dbraw/zinc/09/83/82/563098382.db2.gz	VAZFQLZHXLXVSD-LEWJYISDSA-N	-1	0	485.585	2.006	1	0		JEAFRM
CCOC(=O)[C@H](CCc1ccccc1)NCC(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	ZINC000029388782	563101532	/nfs/dbraw/zinc/10/15/32/563101532.db2.gz	FQISISIMLFMVEY-IRXDYDNUSA-N	-1	0	452.598	2.002	1	0		JEAFRM
O=C([O-])CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1	ZINC000036330721	563126033	/nfs/dbraw/zinc/12/60/33/563126033.db2.gz	VWNWSJKTVOWZOB-FQEVSTJZSA-N	-1	0	460.575	2.107	1	0		JEAFRM
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)cc1	ZINC000040893601	563153533	/nfs/dbraw/zinc/15/35/33/563153533.db2.gz	IIWFCJNYQKYOCA-NSHDSACASA-N	-1	0	460.434	2.177	1	0		JEAFRM
Cn1c(=O)cc(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O	ZINC000043080742	563167121	/nfs/dbraw/zinc/16/71/21/563167121.db2.gz	OYGQVRYZRZJCQY-UHFFFAOYSA-N	-1	0	493.589	2.207	1	0		JEAFRM
CSCC[C@@H](C(=O)NCC(=O)[O-])N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1c1ccccc1	ZINC000045321384	563188064	/nfs/dbraw/zinc/18/80/64/563188064.db2.gz	DDZVKBMHWUQBKO-FPOVZHCZSA-N	-1	0	498.561	2.103	1	0		JEAFRM
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1	ZINC000045369352	563193616	/nfs/dbraw/zinc/19/36/16/563193616.db2.gz	XAVBSEZQKRGRGO-FQEVSTJZSA-N	-1	0	468.510	2.013	1	0		JEAFRM
Cn1cc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)c2cccc(OCCO)c21	ZINC000045371129	563193754	/nfs/dbraw/zinc/19/37/54/563193754.db2.gz	DVSJWUQOJNQBRA-UHFFFAOYSA-N	-1	0	475.346	2.279	1	0		JEAFRM
O=C([O-])Cn1nc2n(Cc3ccc(CC(=O)Oc4ccccc4)cc3)c3ccccc3n2c(=O)c1=O	ZINC000049111969	563202374	/nfs/dbraw/zinc/20/23/74/563202374.db2.gz	LFEHEUXOAVAOQW-UHFFFAOYSA-N	-1	0	484.468	2.092	1	0		JEAFRM
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]34CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	ZINC000049784435	563203693	/nfs/dbraw/zinc/20/36/93/563203693.db2.gz	MGPQGNBMLAFGGK-XHCIOXAKSA-N	-1	0	498.594	2.156	1	0		JEAFRM
COCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)[O-])C1=O	ZINC000001543828	562920952	/nfs/dbraw/zinc/92/09/52/562920952.db2.gz	DDAXDAXCKVYQJQ-FQEVSTJZSA-N	-1	0	465.510	2.079	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)COC1=C(Cc2ccccc2)C(=O)OC1	ZINC000003809619	562928692	/nfs/dbraw/zinc/92/86/92/562928692.db2.gz	CMEDKEIMCHMYAB-IBGZPJMESA-N	-1	0	453.447	2.395	1	0		JEAFRM
Cc1ccc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)[O-])c1cccnc1	ZINC000013489940	562969056	/nfs/dbraw/zinc/96/90/56/562969056.db2.gz	UOBZVUNLYKJTSH-NRFANRHFSA-N	-1	0	476.537	2.249	1	0		JEAFRM
CC(=O)Nc1ccc(Cc2nc3c([nH]2)n(CCCC(=O)[O-])c(=O)n(Cc2ccccc2F)c3=O)cc1	ZINC000013554323	562973652	/nfs/dbraw/zinc/97/36/52/562973652.db2.gz	MBYGQPWUAXVBLL-UHFFFAOYSA-N	-1	0	493.495	2.488	1	0		JEAFRM
CNC(=S)[N-]S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C	ZINC000013558424	562974327	/nfs/dbraw/zinc/97/43/27/562974327.db2.gz	ORBRPRRGXMOZLB-UHFFFAOYSA-N	-1	0	455.989	2.412	1	0		JEAFRM
Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)[O-])ccc4O3)O2)c(=O)[nH]c1=O	ZINC000013561178	562975548	/nfs/dbraw/zinc/97/55/48/562975548.db2.gz	VEDIEJLAXGGJHK-UKIXMCEVSA-N	-1	0	464.367	2.050	1	0		JEAFRM
Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc(CCC(=O)[O-])ccc4O3)O2)c(=O)[nH]c1=O	ZINC000013561179	562975586	/nfs/dbraw/zinc/97/55/86/562975586.db2.gz	VEDIEJLAXGGJHK-PKNSPKMSSA-N	-1	0	464.367	2.050	1	0		JEAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CC(C)C)P(=O)([O-])[O-]	ZINC000013733510	562985628	/nfs/dbraw/zinc/98/56/28/562985628.db2.gz	SHCPGGYTZOGZJG-UFYCRDLUSA-N	-1	0	471.535	2.023	1	0		JEAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)/C=C/c1coc2ccccc12	ZINC000014952685	563007288	/nfs/dbraw/zinc/00/72/88/563007288.db2.gz	CXWSVQYERIQFRA-XSBJJCPUSA-N	-1	0	455.492	2.360	1	0		JEAFRM
CCOC(=O)C(C[C@H]1C(=O)C2CCN1CC2)=C([O-])c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377886	563026348	/nfs/dbraw/zinc/02/63/48/563026348.db2.gz	MTPDZKDGGLEBCC-PBHICJAKSA-N	-1	0	456.948	2.127	1	0		JEAFRM
CC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026748529	563035070	/nfs/dbraw/zinc/03/50/70/563035070.db2.gz	YSRVQAHAXCLQNP-ACRUOGEOSA-N	-1	0	467.522	2.358	1	0		JEAFRM
COc1ccc([C@H](CC(=O)[O-])N2CCN(CCC(=O)c3ccc4c(n3)NCCC4)C2=O)cn1	ZINC000027548049	563045845	/nfs/dbraw/zinc/04/58/45/563045845.db2.gz	KWKNIANILQEFIG-SFHVURJKSA-N	-1	0	453.499	2.370	1	0		JEAFRM
CCN(CC)C(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@@H]2SC1	ZINC000027759628	563051507	/nfs/dbraw/zinc/05/15/07/563051507.db2.gz	KAOYLJBZUHISAX-YOEHRIQHSA-N	-1	0	485.678	2.389	1	0		JEAFRM
O=C([O-])[C@H]1CCCN1C(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000028104052	563056249	/nfs/dbraw/zinc/05/62/49/563056249.db2.gz	STQFKBJPBVBXSG-VQTJNVASSA-N	-1	0	454.548	2.406	1	0		JEAFRM
CC1(C)S[C@@H]2[C@H](n3cc([C@@H](O)c4ccc(-c5ccncc5)cc4)nn3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028869345	563083877	/nfs/dbraw/zinc/08/38/77/563083877.db2.gz	AKNWLXHSFBMCCL-DOADOZAASA-N	-1	0	451.508	2.110	1	0		JEAFRM
COC(=O)Nc1nc2cc(S(=O)(=O)Oc3ccc(F)cc3)ccc2n1COP(=O)([O-])[O-]	ZINC000029134786	563098015	/nfs/dbraw/zinc/09/80/15/563098015.db2.gz	VMAWMKVAPYKAOD-UHFFFAOYSA-N	-1	0	475.347	2.188	1	0		JEAFRM
COc1ccc(CCNC(=O)[C@H](CC(=O)[O-])NS(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000029316538	563099935	/nfs/dbraw/zinc/09/99/35/563099935.db2.gz	QAGVJKVVMWPKKF-NRFANRHFSA-N	-1	0	456.520	2.329	1	0		JEAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2cccs2)cc1S(=O)(=O)C1CCCCC1	ZINC000039346345	563136705	/nfs/dbraw/zinc/13/67/05/563136705.db2.gz	SWAYVTOFXUQYII-UHFFFAOYSA-N	-1	0	494.638	2.361	1	0		JEAFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(c1nc(Cl)nc2nc[nH]c21)C1CC1	ZINC000045390285	563194992	/nfs/dbraw/zinc/19/49/92/563194992.db2.gz	HWTXOAGEIAXEDI-HNNXBMFYSA-N	-1	0	453.890	2.269	1	0		JEAFRM
CC[C@@H](O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049067213	563200774	/nfs/dbraw/zinc/20/07/74/563200774.db2.gz	PMCDVNCHDQOSPK-GOSISDBHSA-N	-1	0	456.478	2.445	1	0		JEAFRM
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118915330	571843767	/nfs/dbraw/zinc/84/37/67/571843767.db2.gz	ZFFFJLDTCLJDHL-PJXWVDTOSA-N	-1	0	496.641	2.304	1	0	endogenous,world	JEAFRM
O=C([O-])c1cn(Cc2ccccc2Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O	ZINC000003018345	562926528	/nfs/dbraw/zinc/92/65/28/562926528.db2.gz	WFNQHENPTAQQFU-UHFFFAOYSA-N	-1	0	462.911	2.422	3	0		JEAFRM
O=C([O-])[C@H](Cc1cscn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000013438780	562962661	/nfs/dbraw/zinc/96/26/61/562962661.db2.gz	XTGPAZFJJAYMMR-GJZGRUSLSA-N	-1	0	478.379	2.415	1	0		JEAFRM
O=C([O-])[C@H](Cc1ccncc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000013438767	562962691	/nfs/dbraw/zinc/96/26/91/562962691.db2.gz	AKXPOHLUWJPKQY-IRXDYDNUSA-N	-1	0	472.350	2.354	1	0		JEAFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1	ZINC000013441536	562963364	/nfs/dbraw/zinc/96/33/64/562963364.db2.gz	UFJUFUWNIIBKKK-QGZVFWFLSA-N	-1	0	465.466	2.058	1	0		JEAFRM
O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCC1CCCCC1	ZINC000013589593	562978118	/nfs/dbraw/zinc/97/81/18/562978118.db2.gz	HGAUHJYHPRSZGO-GOSISDBHSA-N	-1	0	454.545	2.215	1	0		JEAFRM
CC(=O)O[C@@H]1C[C@H]([NH2+][C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N(CC(=O)[O-])c2ccccc21	ZINC000013737330	562986131	/nfs/dbraw/zinc/98/61/31/562986131.db2.gz	QOCRVMPEJMYGJB-IRFCIJBXSA-N	-1	0	454.479	2.156	1	0		JEAFRM
CCCCOc1ccc(S(=O)(=O)N[C@H](C(=O)[O-])C2CCN(C(=O)OCCOC)CC2)cc1	ZINC000013863418	563003336	/nfs/dbraw/zinc/00/33/36/563003336.db2.gz	IRVGVLJCCVMVAY-IBGZPJMESA-N	-1	0	472.560	2.092	1	0		JEAFRM
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1coc2ccccc12	ZINC000014952680	563007323	/nfs/dbraw/zinc/00/73/23/563007323.db2.gz	COTMNVZSZLSCRO-IBGZPJMESA-N	-1	0	457.508	2.280	1	0		JEAFRM
CN(C)c1c(=O)c(=O)c1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)[O-]	ZINC000026003454	563021423	/nfs/dbraw/zinc/02/14/23/563021423.db2.gz	YJGLQSZEPISCIJ-AWEZNQCLSA-N	-1	0	477.304	2.411	1	0		JEAFRM
Cc1ccc(S(=O)(=O)[N-]N(C)S(=O)(=O)c2ccc(I)cc2)cc1	ZINC000026265373	563024921	/nfs/dbraw/zinc/02/49/21/563024921.db2.gz	RFBUJLSFVZTJCP-UHFFFAOYSA-N	-1	0	466.322	2.114	1	0		JEAFRM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CN(O)C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026576762	563030700	/nfs/dbraw/zinc/03/07/00/563030700.db2.gz	NOJHFIBABLMWLY-VJBWXMMDSA-N	-1	0	483.565	2.036	1	0		JEAFRM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000026752033	563035349	/nfs/dbraw/zinc/03/53/49/563035349.db2.gz	YGPISQLKIFLHNT-NYVOZVTQSA-N	-1	0	481.549	2.447	1	0		JEAFRM
COC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c1c(Cl)cccc1Cl)C(C)C	ZINC000026956595	563037999	/nfs/dbraw/zinc/03/79/99/563037999.db2.gz	OIIBMKSTCUZYTF-LRDDRELGSA-N	-1	0	477.297	2.059	1	0		JEAFRM
CC(C)COC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)[O-]	ZINC000027657461	563049319	/nfs/dbraw/zinc/04/93/19/563049319.db2.gz	ATGWUXNOESKDRM-IBGZPJMESA-N	-1	0	482.541	2.499	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)NCCc1cccc(Cl)c1)NCCc1cccc(Cl)c1	ZINC000028086290	563055405	/nfs/dbraw/zinc/05/54/05/563055405.db2.gz	AQOUYZVELCMPOV-UHFFFAOYSA-N	-1	0	452.385	2.037	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)NCCc1ccccc1Cl)NCCc1ccccc1Cl	ZINC000028086295	563055422	/nfs/dbraw/zinc/05/54/22/563055422.db2.gz	ANWRBYKNAXOGBF-UHFFFAOYSA-N	-1	0	452.385	2.037	1	0		JEAFRM
Cc1cc(C)c(C(=O)OCC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)[O-])c(C)c1	ZINC000029546577	563106025	/nfs/dbraw/zinc/10/60/25/563106025.db2.gz	KAZWBYIOIKQBOU-CTNGQTDRSA-N	-1	0	496.560	2.435	1	0		JEAFRM
CN(C(=O)C(=O)N1CCCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c2ncccc21	ZINC000034820442	563116716	/nfs/dbraw/zinc/11/67/16/563116716.db2.gz	KTUFVWDQHQCUNQ-UHFFFAOYSA-N	-1	0	465.485	2.380	1	0		JEAFRM
COC(=O)c1cnc(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1	ZINC000035985390	563121719	/nfs/dbraw/zinc/12/17/19/563121719.db2.gz	NPPOKWMMVGLMKT-UHFFFAOYSA-N	-1	0	479.367	2.457	1	0		JEAFRM
COC(=O)C(CCCS(=O)(=O)c1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC	ZINC000036179185	563123515	/nfs/dbraw/zinc/12/35/15/563123515.db2.gz	MJPYODFLQSSQET-UHFFFAOYSA-N	-1	0	499.563	2.030	1	0		JEAFRM
O=S(=O)([N-][C@@H]1CCC[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F	ZINC000038141974	563131333	/nfs/dbraw/zinc/13/13/33/563131333.db2.gz	NHTQBDSTSJORPU-ZIAGYGMSSA-N	-1	0	488.534	2.304	1	0		JEAFRM
C/C(=C\[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)[O-])[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1	ZINC000040379567	563137188	/nfs/dbraw/zinc/13/71/88/563137188.db2.gz	FKOIPTZIIRRZCV-PHHXWVCSSA-N	-1	0	493.597	2.057	1	0		JEAFRM
CCN1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c([O-])c3ncccc32)CC1=O	ZINC000040408867	563140424	/nfs/dbraw/zinc/14/04/24/563140424.db2.gz	YSIMBNDIQQVRNI-AWEZNQCLSA-N	-1	0	486.525	2.144	1	0		JEAFRM
CCN(C(=O)c1ccno1)c1cccn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc12	ZINC000040423543	563142431	/nfs/dbraw/zinc/14/24/31/563142431.db2.gz	SRROGGHIEHJFQH-UHFFFAOYSA-N	-1	0	451.414	2.124	1	0		JEAFRM
C/C(=C\[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)[O-])[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1	ZINC000042887718	563163290	/nfs/dbraw/zinc/16/32/90/563163290.db2.gz	FKOIPTZIIRRZCV-URSYWACRSA-N	-1	0	493.597	2.057	1	0		JEAFRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)nc21	ZINC000045257395	563182865	/nfs/dbraw/zinc/18/28/65/563182865.db2.gz	JYLMGLUANWRHBN-UHFFFAOYSA-N	-1	0	452.540	2.337	1	0		JEAFRM
CCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000045288418	563184461	/nfs/dbraw/zinc/18/44/61/563184461.db2.gz	JJDOZOOTJKBPCU-UHFFFAOYSA-N	-1	0	459.474	2.166	1	0		JEAFRM
CC(C)OC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1	ZINC000045356620	563192503	/nfs/dbraw/zinc/19/25/03/563192503.db2.gz	POVKKEIVZPMORZ-NRFANRHFSA-N	-1	0	482.537	2.401	1	0		JEAFRM
COC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c([O-])c(=O)n1C	ZINC000058582622	563207828	/nfs/dbraw/zinc/20/78/28/563207828.db2.gz	KOHCQAPYNIBKLI-JSGCOSHPSA-N	-1	0	452.870	2.229	1	0		JEAFRM
Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(CCC(=O)[O-])c4O3)O2)c(=O)[nH]c1=O	ZINC000058682562	563208681	/nfs/dbraw/zinc/20/86/81/563208681.db2.gz	DTKOIKTXZRVBFB-QYCFERPMSA-N	-1	0	464.367	2.050	1	0		JEAFRM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1OC	ZINC000061905366	563210327	/nfs/dbraw/zinc/21/03/27/563210327.db2.gz	MTJBBKRPDRSPIP-NRFANRHFSA-N	-1	0	466.943	2.396	3	0		JEAFRM
Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)[O-])N(C)C	ZINC000013765473	562990574	/nfs/dbraw/zinc/99/05/74/562990574.db2.gz	BLDGRRAWEZASPT-PDIWNELESA-N	-1	0	467.566	2.025	1	0		JEAFRM
CC(C)C[C@H](NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013819747	562997212	/nfs/dbraw/zinc/99/72/12/562997212.db2.gz	KPNCPRKMXLOYRV-KCQAQPDRSA-N	-1	0	482.402	2.063	1	0		JEAFRM
CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[P@](=O)([O-])OCc1ccccc1	ZINC000014976476	563010354	/nfs/dbraw/zinc/01/03/54/563010354.db2.gz	IDAWZVIHHBVHNS-QWPXSNKBSA-N	-1	0	497.506	2.237	1	0	in-vitro	JEAFRM
COc1ccc(-c2nc(CN3C(=O)C[C@]4(C(=O)N(CC(=O)[O-])c5ccc(Cl)cc54)C3=O)no2)cc1	ZINC000014976742	563010465	/nfs/dbraw/zinc/01/04/65/563010465.db2.gz	FNJGDJONLJMSIZ-QHCPKHFHSA-N	-1	0	496.863	2.027	1	0		JEAFRM
O=C([O-])C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1cc(F)cc(F)c1	ZINC000026154425	563022544	/nfs/dbraw/zinc/02/25/44/563022544.db2.gz	ZOCWVUBLRQIQFD-MRXNPFEDSA-N	-1	0	464.494	2.370	1	0		JEAFRM
O=C([O-])COc1c(F)cc([S@@](=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F	ZINC000026495743	563028754	/nfs/dbraw/zinc/02/87/54/563028754.db2.gz	MISKQWYLWKXYRM-HHHXNRCGSA-N	-1	0	453.872	2.168	1	0		JEAFRM
COc1cccc(OC)c1COc1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(=O)[O-])cc1	ZINC000028019789	563055242	/nfs/dbraw/zinc/05/52/42/563055242.db2.gz	WKSDHKAXAVLTSX-VQTJNVASSA-N	-1	0	488.562	2.316	1	0		JEAFRM
CCC(=O)OC[C@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)[O-]	ZINC000028467143	563065065	/nfs/dbraw/zinc/06/50/65/563065065.db2.gz	GBSTVPJMHKIEJE-SFHVURJKSA-N	-1	0	458.467	2.267	1	0		JEAFRM
Cc1ccc(NC(=O)c2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(=O)[O-])C(=O)COc1ccccc1	ZINC000028764213	563078463	/nfs/dbraw/zinc/07/84/63/563078463.db2.gz	KUSJXQBZGKRPOF-NRFANRHFSA-N	-1	0	491.500	2.017	1	0		JEAFRM
CC(=O)O[C@]12CCC(C(=O)OCCO)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O	ZINC000028966605	563089374	/nfs/dbraw/zinc/08/93/74/563089374.db2.gz	CLWAQIJEKVBREE-PPXDGXPQSA-N	-1	0	462.495	2.233	1	0		JEAFRM
CCCCc1c([O-])n(Cc2ccc(Cl)cc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090838	563112044	/nfs/dbraw/zinc/11/20/44/563112044.db2.gz	DATCTJWBWACQPL-UHFFFAOYSA-N	-1	0	478.336	2.450	1	0		JEAFRM
O=S(=O)([N-][C@H]1CCC[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F	ZINC000038141975	563131330	/nfs/dbraw/zinc/13/13/30/563131330.db2.gz	NHTQBDSTSJORPU-KGLIPLIRSA-N	-1	0	488.534	2.304	1	0		JEAFRM
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)[N-]Nc2ccccc2)C1=O	ZINC000040847030	563149341	/nfs/dbraw/zinc/14/93/41/563149341.db2.gz	XDYMXIMIMWYUML-INIZCTEOSA-N	-1	0	454.533	2.393	1	0		JEAFRM
CSCC[C@H](C(=O)NCC(=O)[O-])N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1c1ccccc1	ZINC000045321388	563188242	/nfs/dbraw/zinc/18/82/42/563188242.db2.gz	DDZVKBMHWUQBKO-CTNGQTDRSA-N	-1	0	498.561	2.103	1	0		JEAFRM
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](Cc4occc4[C@H]3C(=O)[O-])[C@@]12C	ZINC000095909953	291467284	/nfs/dbraw/zinc/46/72/84/291467284.db2.gz	YBEGCLLDMDCPFH-WXRFRXGMSA-N	-1	0	464.511	2.032	1	0	biogenic,in-vitro	JEAFRM
CCOC(=O)c1sc([N-]c2nc(N3CCC(O)CC3)cc(N3CCC(O)CC3)n2)nc1C	ZINC000001553722	562921352	/nfs/dbraw/zinc/92/13/52/562921352.db2.gz	HAPJXJMSQIHATD-UHFFFAOYSA-N	-1	0	462.576	2.084	1	0		JEAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN3c4ccccc4-c4ccccc4S3(=O)=O)[C@H](C)[C@H]12	ZINC000003982636	562931542	/nfs/dbraw/zinc/93/15/42/562931542.db2.gz	BOSFOGGDMDIYJV-FTMMXZFXSA-N	-1	0	454.504	2.059	1	0		JEAFRM
O=C([O-])[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000013438773	562962643	/nfs/dbraw/zinc/96/26/43/562962643.db2.gz	RTQDJONLCOQVMI-IRXDYDNUSA-N	-1	0	472.350	2.354	1	0		JEAFRM
COc1ccc([C@@H](CC(=O)[O-])NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cn1	ZINC000013438558	562962646	/nfs/dbraw/zinc/96/26/46/562962646.db2.gz	FOABJUOBCGOTCS-CVEARBPZSA-N	-1	0	488.349	2.492	1	0		JEAFRM
Cn1cc2c(n1)nc(NC(=O)Nc1ccc(S(=O)(=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472321	562965802	/nfs/dbraw/zinc/96/58/02/562965802.db2.gz	BXKRONFNAOPLMU-UHFFFAOYSA-N	-1	0	454.428	2.162	1	0		JEAFRM
Cc1cn(C[C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)c(=O)nc1NCCCc1ncc[nH]1	ZINC000013486985	562967551	/nfs/dbraw/zinc/96/75/51/562967551.db2.gz	FHDYMEIDWKIBAW-GOSISDBHSA-N	-1	0	468.514	2.089	1	0		JEAFRM
CC(=O)Nc1ccc(Cc2nc3c([nH]2)n(CCC(=O)[O-])c(=O)n(Cc2ccccc2F)c3=O)cc1	ZINC000013554322	562973648	/nfs/dbraw/zinc/97/36/48/562973648.db2.gz	OYZRFVRUHDLIMO-UHFFFAOYSA-N	-1	0	479.468	2.098	1	0		JEAFRM
NS(=O)(=O)c1ccc(Nc2ccnc([N-]S(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1	ZINC000013561066	562975588	/nfs/dbraw/zinc/97/55/88/562975588.db2.gz	CUGGDVKGBBEBHY-UHFFFAOYSA-N	-1	0	477.421	2.225	1	0		JEAFRM
O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2ccccn2)C1)NC(=O)OCc1ccccc1	ZINC000013803621	562994742	/nfs/dbraw/zinc/99/47/42/562994742.db2.gz	QMDYBRLNVNFYOG-ICSRJNTNSA-N	-1	0	483.525	2.305	1	0		JEAFRM
Cc1cc(C)c2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)[nH]c2n1	ZINC000026937476	563037576	/nfs/dbraw/zinc/03/75/76/563037576.db2.gz	NHOGMSUOJBIVKK-KRWDZBQOSA-N	-1	0	450.499	2.074	1	0		JEAFRM
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(c2cccnc2)S[C@H]1C(=O)[O-]	ZINC000027519724	563044797	/nfs/dbraw/zinc/04/47/97/563044797.db2.gz	UYKIMRRDCSTAIU-XERREHJYSA-N	-1	0	470.551	2.272	1	0		JEAFRM
COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3ccc4c(n3)NC(=O)CC4)C2=O)cn1	ZINC000027548053	563045916	/nfs/dbraw/zinc/04/59/16/563045916.db2.gz	HKJVTJLXBTWJFY-SFHVURJKSA-N	-1	0	453.499	2.256	1	0		JEAFRM
O=C([O-])[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H]1C(=O)OCCN1C(=O)OCc1ccccc1	ZINC000029346622	563101323	/nfs/dbraw/zinc/10/13/23/563101323.db2.gz	BVTVYKDAUQOWFC-UXHICEINSA-N	-1	0	452.463	2.373	1	0		JEAFRM
CCOC(=O)[C@@](CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC	ZINC000036179156	563123506	/nfs/dbraw/zinc/12/35/06/563123506.db2.gz	NMLHTJNZGQJTJI-FQEVSTJZSA-N	-1	0	474.532	2.081	1	0		JEAFRM
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1[O-]	ZINC000038210768	563133083	/nfs/dbraw/zinc/13/30/83/563133083.db2.gz	BARFVEBATVBYQH-FGSXEWAUSA-N	-1	0	450.491	2.481	1	0		JEAFRM
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)[N-]Nc2ccccc2)C1=O	ZINC000040847032	563149336	/nfs/dbraw/zinc/14/93/36/563149336.db2.gz	XDYMXIMIMWYUML-MRXNPFEDSA-N	-1	0	454.533	2.393	1	0		JEAFRM
COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)[O-])c1ccc(O)c(I)c1	ZINC000045349853	563191651	/nfs/dbraw/zinc/19/16/51/563191651.db2.gz	OGJKLURHBXZFKE-AAEUAGOBSA-N	-1	0	464.256	2.009	1	0		JEAFRM
COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)c1	ZINC000061897751	563209858	/nfs/dbraw/zinc/20/98/58/563209858.db2.gz	LUTGDPVBUBOHFZ-NRFANRHFSA-N	-1	0	466.943	2.396	3	0		JEAFRM
CC(C)=CCC/C(C)=C/CC[C@@H](C)CCO[P@@](=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004095600	560193454	/nfs/dbraw/zinc/19/34/54/560193454.db2.gz	RHJMCOLWMXJOGE-OLVMIWDVSA-N	-1	0	466.508	2.419	1	0	in-vitro,metabolite	JEAFRM
N=C1NC(=N)N(c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)[C@@H](c2ccc(Cl)cc2)N1	ZINC000001707216	562923272	/nfs/dbraw/zinc/92/32/72/562923272.db2.gz	XHNFAKQGACPDTB-INIZCTEOSA-N	-1	0	456.919	2.079	1	0		JEAFRM
C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(N3CC[NH+](C)CC3)cn2)C[C@H](C)[NH2+]1	ZINC000005742214	562934712	/nfs/dbraw/zinc/93/47/12/562934712.db2.gz	YBKKWAYASIEQIJ-IRXDYDNUSA-N	-1	0	494.571	2.161	1	0		JEAFRM
COc1ccc(/C=C/C(=O)NC[C@@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC	ZINC000006004035	562936218	/nfs/dbraw/zinc/93/62/18/562936218.db2.gz	BRBMUUZATYIVGN-VSSSSXACSA-N	-1	0	484.505	2.133	1	0		JEAFRM
O=C([O-])[C@H](Cc1ccccn1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1	ZINC000013438776	562962637	/nfs/dbraw/zinc/96/26/37/562962637.db2.gz	GXVPFTCOOTYJRB-IRXDYDNUSA-N	-1	0	472.350	2.354	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)o1)c1cccnc1	ZINC000013441586	562963385	/nfs/dbraw/zinc/96/33/85/562963385.db2.gz	DCWHOPPHZDRBTQ-SFHVURJKSA-N	-1	0	479.493	2.448	1	0		JEAFRM
CCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013746809	562988126	/nfs/dbraw/zinc/98/81/26/562988126.db2.gz	VCQIQOVCDKHEJA-UFYCRDLUSA-N	-1	0	494.658	2.160	1	0		JEAFRM
O=c1cnn(-c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c(Cl)c2)c(=O)[n-]1	ZINC000026022121	563021956	/nfs/dbraw/zinc/02/19/56/563021956.db2.gz	ZUYVRAWKOLAOOY-UHFFFAOYSA-N	-1	0	460.943	2.218	1	0		JEAFRM
NC(=[NH2+])NCCCC[C@H](O[P@](=O)([O-])CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026250357	563024447	/nfs/dbraw/zinc/02/44/47/563024447.db2.gz	PWPBMNXOEQTOIK-OALUTQOASA-N	-1	0	482.518	2.309	1	0		JEAFRM
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)COP(C)(C)=O	ZINC000026291054	563025793	/nfs/dbraw/zinc/02/57/93/563025793.db2.gz	OGUFUMWVRXJTSJ-MAUKXSAKSA-N	-1	0	456.432	2.020	1	0		JEAFRM
CCOP(=O)(OCC)OC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2CC1	ZINC000026294672	563025925	/nfs/dbraw/zinc/02/59/25/563025925.db2.gz	ZSBINOMJHJXSBK-PBHICJAKSA-N	-1	0	468.399	2.049	1	0		JEAFRM
O=C([O-])[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCS(=O)(=O)c1ccccc1	ZINC000026656677	563032524	/nfs/dbraw/zinc/03/25/24/563032524.db2.gz	BKYFVPDFOPOWNB-OAHLLOKOSA-N	-1	0	465.336	2.294	1	0		JEAFRM
CN(Cc1nc2cc(F)c(F)cc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2	ZINC000026939703	563037693	/nfs/dbraw/zinc/03/76/93/563037693.db2.gz	RZMDOCONQPJDQB-SFHVURJKSA-N	-1	0	457.437	2.341	1	0		JEAFRM
Nc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CCC3	ZINC000027990319	563053902	/nfs/dbraw/zinc/05/39/02/563053902.db2.gz	KXIGHABTZWHJET-MRXNPFEDSA-N	-1	0	451.483	2.146	1	0		JEAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@H](CC(C)C)P(=O)([O-])[O-]	ZINC000029414102	563103413	/nfs/dbraw/zinc/10/34/13/563103413.db2.gz	SHCPGGYTZOGZJG-AABGKKOBSA-N	-1	0	471.535	2.023	1	0		JEAFRM
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c(CC=C1CCCCC1)c([O-])n3Cc1ccccc1	ZINC000039125316	563136260	/nfs/dbraw/zinc/13/62/60/563136260.db2.gz	DHCDKIQCYYHVOP-UHFFFAOYSA-N	-1	0	461.522	2.234	1	0		JEAFRM
O=C1N(CCO)CCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c([O-])c2ncccc21	ZINC000040390842	563137751	/nfs/dbraw/zinc/13/77/51/563137751.db2.gz	QGIXPWKDWHKDMJ-UHFFFAOYSA-N	-1	0	450.430	2.350	1	0		JEAFRM
COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)[N-]CC(F)F)c3F)cc12	ZINC000043207241	563168840	/nfs/dbraw/zinc/16/88/40/563168840.db2.gz	JVQHHVBSSDMJMG-UHFFFAOYSA-N	-1	0	462.385	2.008	1	0		JEAFRM
CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc1[nH]c3c(c1CCC(=O)[O-])C(=O)CCC3)C(=O)N2	ZINC000058649922	563208595	/nfs/dbraw/zinc/20/85/95/563208595.db2.gz	KFYKXJYCULQGMU-PTNGSMBKSA-N	-1	0	457.508	2.294	1	0		JEAFRM
COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)c1	ZINC000061897749	563209887	/nfs/dbraw/zinc/20/98/87/563209887.db2.gz	LUTGDPVBUBOHFZ-OAQYLSRUSA-N	-1	0	466.943	2.396	3	0		JEAFRM
CC1(C)Cc2c(sc3nc4n(nc(CCC(=O)[O-])c(=O)n4-c4ccccc4)c(=O)c32)CO1	ZINC000002217948	562925065	/nfs/dbraw/zinc/92/50/65/562925065.db2.gz	WVPSHGDOOUQNAV-UHFFFAOYSA-N	-1	0	452.492	2.324	3	0		JEAFRM
O=C([N-]n1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1cnccn1	ZINC000004057074	562932148	/nfs/dbraw/zinc/93/21/48/562932148.db2.gz	FIJGPYYANFEKGF-UHFFFAOYSA-N	-1	0	472.480	2.277	3	0		JEAFRM
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013439185	562962752	/nfs/dbraw/zinc/96/27/52/562962752.db2.gz	BXKXYIOYBZNRBR-MBGYTDRXSA-N	-1	0	499.511	2.016	1	0		JEAFRM
O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)c1cccc2ccccc21	ZINC000013589587	562978111	/nfs/dbraw/zinc/97/81/11/562978111.db2.gz	RPPWMBBREJZHIT-LJQANCHMSA-N	-1	0	470.503	2.457	1	0		JEAFRM
O=C([O-])[C@]1(OCCCc2ccccc2)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000013760878	562989701	/nfs/dbraw/zinc/98/97/01/562989701.db2.gz	JVQVGVNPPAYYPG-LOKTWKMOSA-N	-1	0	456.491	2.306	1	0		JEAFRM
O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2ccccn2)C1)NC(=O)OCc1ccccc1	ZINC000013803623	562994732	/nfs/dbraw/zinc/99/47/32/562994732.db2.gz	QMDYBRLNVNFYOG-QUCCMNQESA-N	-1	0	483.525	2.305	1	0		JEAFRM
CCOC(=O)C(C[C@@H]1C(=O)C2CCN1CC2)=C([O-])c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377891	563026395	/nfs/dbraw/zinc/02/63/95/563026395.db2.gz	MTPDZKDGGLEBCC-RHSMWYFYSA-N	-1	0	456.948	2.127	1	0		JEAFRM
O=C([O-])COc1c(F)cc([S@](=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F	ZINC000026495747	563028738	/nfs/dbraw/zinc/02/87/38/563028738.db2.gz	MISKQWYLWKXYRM-MHZLTWQESA-N	-1	0	453.872	2.168	1	0		JEAFRM
COc1cc2nc(CN(C)C(=O)c3ccc4c(c3)CN(C)C(=O)[C@H](CC(=O)[O-])N4)[nH]c2cc1OC	ZINC000026946994	563037861	/nfs/dbraw/zinc/03/78/61/563037861.db2.gz	GITWRFKOHLWMRM-SFHVURJKSA-N	-1	0	481.509	2.080	1	0		JEAFRM
COc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)CCC(=O)N2CCC[C@H]2C(=O)[O-])cc1OC	ZINC000028007212	563054570	/nfs/dbraw/zinc/05/45/70/563054570.db2.gz	SFEYLVUYPIDQER-UXHICEINSA-N	-1	0	482.533	2.470	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)N1CCc2cc(Cl)ccc2C1)N1CCc2cc(Cl)ccc2C1	ZINC000028243572	563058721	/nfs/dbraw/zinc/05/87/21/563058721.db2.gz	MASBIVYTTUYVNS-UHFFFAOYSA-N	-1	0	476.407	2.489	1	0		JEAFRM
CC(C)CCn1c2sccc2c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O	ZINC000038461743	563134685	/nfs/dbraw/zinc/13/46/85/563134685.db2.gz	JSKPLHQOBUPKFS-UHFFFAOYSA-N	-1	0	490.563	2.240	1	0		JEAFRM
O=[P@@]([O-])(Oc1ccccc1)O[C@@H](CNS(=O)(=O)c1ccc(F)cc1)CN1CCOCC1	ZINC000040404315	563139888	/nfs/dbraw/zinc/13/98/88/563139888.db2.gz	PRPFQUPNAOSQLR-SFHVURJKSA-N	-1	0	474.447	2.001	1	0		JEAFRM
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1	ZINC000040893604	563153542	/nfs/dbraw/zinc/15/35/42/563153542.db2.gz	IIWFCJNYQKYOCA-LLVKDONJSA-N	-1	0	460.434	2.177	1	0		JEAFRM
CC(=O)SCC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCCCN3CCOCC3)cc2)nc1	ZINC000045496880	563195930	/nfs/dbraw/zinc/19/59/30/563195930.db2.gz	BCGKDNVEBFBTOU-UHFFFAOYSA-N	-1	0	493.607	2.446	1	0		JEAFRM
CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)[O-])cc2C)ncn1	ZINC000049037643	563199256	/nfs/dbraw/zinc/19/92/56/563199256.db2.gz	YHNNXYPIPJSUOP-UHFFFAOYSA-N	-1	0	461.544	2.027	1	0		JEAFRM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)cc1OC	ZINC000061905365	563210313	/nfs/dbraw/zinc/21/03/13/563210313.db2.gz	MTJBBKRPDRSPIP-OAQYLSRUSA-N	-1	0	466.943	2.396	3	0		JEAFRM
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118915332	571844244	/nfs/dbraw/zinc/84/42/44/571844244.db2.gz	ZFFFJLDTCLJDHL-HUHAPNKSSA-N	-1	0	496.641	2.304	1	0	endogenous,world	JEAFRM
C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000003872844	562929728	/nfs/dbraw/zinc/92/97/28/562929728.db2.gz	VWQWXZAWFPZJDA-OIJAXFCESA-N	-1	0	462.539	2.197	1	0		JEAFRM
O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Br)s1	ZINC000004019297	562931905	/nfs/dbraw/zinc/93/19/05/562931905.db2.gz	MEFJRAUPFSLEHK-UHFFFAOYSA-N	-1	0	475.342	2.482	3	0		JEAFRM
COc1ccc(Cl)cc1C(=O)NCCc1ccc(OC)c(S(=O)(=O)[N-]C(=O)N(C)C)c1	ZINC000013558411	562974289	/nfs/dbraw/zinc/97/42/89/562974289.db2.gz	JVFKCXBOJXXPPY-UHFFFAOYSA-N	-1	0	469.947	2.290	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)c1cccc2ccccc21	ZINC000013589588	562978098	/nfs/dbraw/zinc/97/80/98/562978098.db2.gz	RPPWMBBREJZHIT-IBGZPJMESA-N	-1	0	470.503	2.457	1	0		JEAFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2c(c1)CCc1cc(Br)ccc1-2	ZINC000013642347	562980364	/nfs/dbraw/zinc/98/03/64/562980364.db2.gz	HRIUAKLNJFGFHN-ZWKOTPCHSA-N	-1	0	459.296	2.167	1	0		JEAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[NH2+][C@@H](CC(C)C)P(=O)([O-])[O-]	ZINC000013733507	562985613	/nfs/dbraw/zinc/98/56/13/562985613.db2.gz	SHCPGGYTZOGZJG-SLFFLAALSA-N	-1	0	471.535	2.023	1	0		JEAFRM
NS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1	ZINC000013835305	563001340	/nfs/dbraw/zinc/00/13/40/563001340.db2.gz	HJEXWDTYGATKLK-UHFFFAOYSA-N	-1	0	459.399	2.440	1	0		JEAFRM
Cc1c(CNc2ccc(Cl)c(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c2)ccc2[nH+]c(N)nc(N)c12	ZINC000016951198	563013218	/nfs/dbraw/zinc/01/32/18/563013218.db2.gz	SGUMXALIXOMJSH-OAHLLOKOSA-N	-1	0	472.889	2.026	1	0		JEAFRM
CNc1c(=O)c(=O)c1N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)[O-]	ZINC000025999882	563021246	/nfs/dbraw/zinc/02/12/46/563021246.db2.gz	XLYPZUITGSZNJE-RQQZQHAWSA-N	-1	0	463.277	2.055	1	0		JEAFRM
CCSc1nnc(SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1	ZINC000026376822	563026273	/nfs/dbraw/zinc/02/62/73/563026273.db2.gz	LLUUSNYVAWKHLL-BNOWGMLFSA-N	-1	0	491.620	2.228	1	0		JEAFRM
Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(CCC(=O)[O-])ccc4O3)O2)c(=O)[nH]c1=O	ZINC000026719080	563033761	/nfs/dbraw/zinc/03/37/61/563033761.db2.gz	VEDIEJLAXGGJHK-YBDNLLRNSA-N	-1	0	464.367	2.050	1	0		JEAFRM
CO[C@H]1[C@H](C)O[C@@H](Oc2ccc3c(C(=O)[O-])cc(=O)oc3c2C)[C@H](O)[C@@H]1OC(=O)c1ccc(C)[nH]1	ZINC000026723074	563033877	/nfs/dbraw/zinc/03/38/77/563033877.db2.gz	ASLZGVKAYVIGLD-QGZZFBLCSA-N	-1	0	487.461	2.161	1	0		JEAFRM
CO[C@H]1[C@H](C)O[C@@H](Oc2ccc3cc(C(=O)[O-])c(=O)oc3c2C)[C@H](O)[C@@H]1OC(=O)c1ccc(C)[nH]1	ZINC000026729563	563034163	/nfs/dbraw/zinc/03/41/63/563034163.db2.gz	DOSFWFULDLKUCN-CBYFOHJQSA-N	-1	0	487.461	2.161	1	0		JEAFRM
C[C@H]([NH2+][C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-]	ZINC000026831003	563036241	/nfs/dbraw/zinc/03/62/41/563036241.db2.gz	MISTVBLNTPJKRP-CMPLNLGQSA-N	-1	0	476.411	2.118	1	0		JEAFRM
C[C@H]([NH2+][C@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-]	ZINC000026831010	563036301	/nfs/dbraw/zinc/03/63/01/563036301.db2.gz	MISTVBLNTPJKRP-JQWIXIFHSA-N	-1	0	476.411	2.118	1	0		JEAFRM
C[C@](Cc1ccccc1)(NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000027076026	563038996	/nfs/dbraw/zinc/03/89/96/563038996.db2.gz	YSFXOJFUPWQTFB-BCQCSXDESA-N	-1	0	477.561	2.484	1	0		JEAFRM
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1cccc(C(F)(F)F)c1	ZINC000028255316	563059113	/nfs/dbraw/zinc/05/91/13/563059113.db2.gz	YFFMDDKUMDUYHH-UTUOFQBUSA-N	-1	0	451.323	2.096	1	0		JEAFRM
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])cc1	ZINC000028958658	563088636	/nfs/dbraw/zinc/08/86/36/563088636.db2.gz	QWYLPIHHKPPJAX-ZDUSSCGKSA-N	-1	0	460.434	2.319	1	0		JEAFRM
Cn1c(=O)c([O-])c(C(=O)NCc2ccc(F)cc2C(=O)NCC(F)(F)F)nc1C(C)(C)C	ZINC000029047531	563092615	/nfs/dbraw/zinc/09/26/15/563092615.db2.gz	ROWZYDNMRQHGQR-UHFFFAOYSA-N	-1	0	458.412	2.145	1	0		JEAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)[C@@H]2SC1	ZINC000029566747	563107463	/nfs/dbraw/zinc/10/74/63/563107463.db2.gz	NFEYMULCGHAWSZ-PBHICJAKSA-N	-1	0	491.374	2.387	1	0		JEAFRM
CC(C)CCn1c2ccsc2c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1=O	ZINC000042990121	563163914	/nfs/dbraw/zinc/16/39/14/563163914.db2.gz	XFUAFOHUJWLDAN-UHFFFAOYSA-N	-1	0	490.563	2.240	1	0		JEAFRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(OC)c4)CC3)nc21	ZINC000045256166	563182699	/nfs/dbraw/zinc/18/26/99/563182699.db2.gz	MCNCMGBOIQUDDP-UHFFFAOYSA-N	-1	0	468.539	2.037	1	0		JEAFRM
COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)[O-])c1ccc(O)c(I)c1	ZINC000045349856	563191639	/nfs/dbraw/zinc/19/16/39/563191639.db2.gz	OGJKLURHBXZFKE-WCQYABFASA-N	-1	0	464.256	2.009	1	0		JEAFRM
O=C([O-])Cn1nc2n(Cc3ccc(Br)cc3Cl)c3ccccc3n2c(=O)c1=O	ZINC000049055132	563200540	/nfs/dbraw/zinc/20/05/40/563200540.db2.gz	DDPNZYVGANMXOD-UHFFFAOYSA-N	-1	0	463.675	2.360	1	0		JEAFRM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)cc1OC	ZINC000061898552	563209901	/nfs/dbraw/zinc/20/99/01/563209901.db2.gz	RERVSMQXSCWUCQ-OAQYLSRUSA-N	-1	0	482.942	2.232	3	0		JEAFRM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)COc2ccc(Cl)cc2)cc1OC	ZINC000061898556	563209902	/nfs/dbraw/zinc/20/99/02/563209902.db2.gz	RERVSMQXSCWUCQ-NRFANRHFSA-N	-1	0	482.942	2.232	3	0		JEAFRM
COc1ccc(/C=C/C(=O)NC[C@H](NC(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC	ZINC000006004030	562936182	/nfs/dbraw/zinc/93/61/82/562936182.db2.gz	BRBMUUZATYIVGN-VJGTZAHGSA-N	-1	0	484.505	2.133	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)CN1CCC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1	ZINC000013436055	562962312	/nfs/dbraw/zinc/96/23/12/562962312.db2.gz	RYILTXKXDOUWET-RXVVDRJESA-N	-1	0	465.554	2.338	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCO2	ZINC000013436086	562962362	/nfs/dbraw/zinc/96/23/62/562962362.db2.gz	VYVQCVGITLHGKO-AVRDEDQJSA-N	-1	0	492.576	2.488	1	0		JEAFRM
Nc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CCC3	ZINC000013451105	562964705	/nfs/dbraw/zinc/96/47/05/562964705.db2.gz	KXIGHABTZWHJET-INIZCTEOSA-N	-1	0	451.483	2.146	1	0		JEAFRM
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCC1CCCCC1	ZINC000013589594	562978099	/nfs/dbraw/zinc/97/80/99/562978099.db2.gz	HGAUHJYHPRSZGO-SFHVURJKSA-N	-1	0	454.545	2.215	1	0		JEAFRM
COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCC(C)C)C(C)C)c1	ZINC000013589576	562978102	/nfs/dbraw/zinc/97/81/02/562978102.db2.gz	YGXQPSGGFNXMEK-MBSDFSHPSA-N	-1	0	496.626	2.305	1	0		JEAFRM
CCCC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000013733515	562985729	/nfs/dbraw/zinc/98/57/29/562985729.db2.gz	FCGWBYAFJPFQLP-SLFFLAALSA-N	-1	0	471.535	2.167	1	0		JEAFRM
CCOC(=O)C(C[C@@H]1C(=O)C2CCN1CC2)=C([O-])c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377888	563026353	/nfs/dbraw/zinc/02/63/53/563026353.db2.gz	MTPDZKDGGLEBCC-WMLDXEAASA-N	-1	0	456.948	2.127	1	0		JEAFRM
CCOC(=O)C(C[C@H]1C(=O)C2CCN1CC2)=C([O-])c1ccc(Cl)c(NS(C)(=O)=O)c1	ZINC000026377884	563026370	/nfs/dbraw/zinc/02/63/70/563026370.db2.gz	MTPDZKDGGLEBCC-YOEHRIQHSA-N	-1	0	456.948	2.127	1	0		JEAFRM
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)[N-]OCC	ZINC000026576733	563030680	/nfs/dbraw/zinc/03/06/80/563030680.db2.gz	DTTJYIPURIZAPR-SFTDATJTSA-N	-1	0	453.539	2.340	1	0		JEAFRM
COc1ccc(C(=C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c2nnnn2C)c2ccc(OC)cc2)cc1	ZINC000026816232	563035430	/nfs/dbraw/zinc/03/54/30/563035430.db2.gz	BOHBWBNLSHJWDA-MGHWBQQZSA-N	-1	0	480.521	2.329	1	0		JEAFRM
COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3ccc4c(n3)N[C@@H](O)CC4)C2=O)cn1	ZINC000027548550	563045863	/nfs/dbraw/zinc/04/58/63/563045863.db2.gz	YSUOCWJZGZEUQT-OALUTQOASA-N	-1	0	455.515	2.048	1	0		JEAFRM
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C(=O)[O-])C(=O)CF	ZINC000028825332	563082170	/nfs/dbraw/zinc/08/21/70/563082170.db2.gz	SIQQBFWEHZXLAO-VQTJNVASSA-N	-1	0	487.484	2.298	1	0		JEAFRM
CC1(C)S[C@@H]2[C@H](n3cc([C@H](O)c4ccc(-c5ccncc5)cc4)nn3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000028869348	563083893	/nfs/dbraw/zinc/08/38/93/563083893.db2.gz	AKNWLXHSFBMCCL-FTEYMNFISA-N	-1	0	451.508	2.110	1	0		JEAFRM
CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(=O)[O-])[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21	ZINC000029124976	563094482	/nfs/dbraw/zinc/09/44/82/563094482.db2.gz	CEDXXEDELQTWET-DYBQWQHOSA-N	-1	0	480.481	2.163	1	0		JEAFRM
CCCC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000029405777	563102842	/nfs/dbraw/zinc/10/28/42/563102842.db2.gz	FCGWBYAFJPFQLP-AABGKKOBSA-N	-1	0	471.535	2.167	1	0		JEAFRM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)[NH2+][C@@H](CC(C)C)P(=O)([O-])[O-]	ZINC000029414099	563103459	/nfs/dbraw/zinc/10/34/59/563103459.db2.gz	SHCPGGYTZOGZJG-HSALFYBXSA-N	-1	0	471.535	2.023	1	0		JEAFRM
Cc1cc(C)c(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)[O-])c(C)c1	ZINC000029544319	563105834	/nfs/dbraw/zinc/10/58/34/563105834.db2.gz	CHPLXTFIOXIZEC-NRFANRHFSA-N	-1	0	482.533	2.046	1	0		JEAFRM
CCCCc1c([O-])n(Cc2ccc(Cl)c(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090837	563112056	/nfs/dbraw/zinc/11/20/56/563112056.db2.gz	AGDIVNWAAZXBOL-UHFFFAOYSA-N	-1	0	478.336	2.450	1	0		JEAFRM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)NC1CCCCC1)C(=O)[O-]	ZINC000036330715	563126005	/nfs/dbraw/zinc/12/60/05/563126005.db2.gz	UKMXSMBMZCBNIP-RXVVDRJESA-N	-1	0	474.602	2.496	1	0		JEAFRM
O=S(=O)([N-][C@@H]1CCC[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F	ZINC000036380423	563127629	/nfs/dbraw/zinc/12/76/29/563127629.db2.gz	NHTQBDSTSJORPU-UONOGXRCSA-N	-1	0	488.534	2.304	1	0		JEAFRM
O=S(=O)([N-][C@H]1CCC[C@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C1)c1c(F)cccc1F	ZINC000038141973	563131258	/nfs/dbraw/zinc/13/12/58/563131258.db2.gz	NHTQBDSTSJORPU-KBPBESRZSA-N	-1	0	488.534	2.304	1	0		JEAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1S(=O)(=O)CC1CCCCC1	ZINC000039346353	563136691	/nfs/dbraw/zinc/13/66/91/563136691.db2.gz	RDUYTLBAKLNOQP-UHFFFAOYSA-N	-1	0	492.597	2.140	1	0		JEAFRM
Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)[O-])C1=O)N(C)C	ZINC000040877908	563152546	/nfs/dbraw/zinc/15/25/46/563152546.db2.gz	XTEHMRJXZGIECL-VWNXMTODSA-N	-1	0	492.576	2.117	1	0		JEAFRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)nc21	ZINC000045261104	563183271	/nfs/dbraw/zinc/18/32/71/563183271.db2.gz	VSCKKJBGMZRABM-UHFFFAOYSA-N	-1	0	456.503	2.168	1	0		JEAFRM
C/C=C/[C@H](C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)[O-]	ZINC000045316577	563187533	/nfs/dbraw/zinc/18/75/33/563187533.db2.gz	VXSTYUUWEWPRLQ-BJAZZSIWSA-N	-1	0	458.515	2.134	1	0		JEAFRM
C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)COc1ccc(Cl)cc1	ZINC000061904213	563210176	/nfs/dbraw/zinc/21/01/76/563210176.db2.gz	LDJSJIHQYDGZID-OAQYLSRUSA-N	-1	0	464.927	2.150	3	0		JEAFRM
CC(C)=CCC/C(C)=C\CC[C@H](C)CCO[P@@](=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000012494811	571694370	/nfs/dbraw/zinc/69/43/70/571694370.db2.gz	RHJMCOLWMXJOGE-KBCRXMPYSA-N	-1	0	466.508	2.419	1	0	endogenous,in-man	JEAFRM
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118915333	571844394	/nfs/dbraw/zinc/84/43/94/571844394.db2.gz	ZFFFJLDTCLJDHL-KIQAQUMQSA-N	-1	0	496.641	2.304	1	0	endogenous,world	JEAFRM
C[C@H]1CNC(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)cc2[S-])=NN1	ZINC000005579336	562934287	/nfs/dbraw/zinc/93/42/87/562934287.db2.gz	HJMFINQPYYWNJT-VIFPVBQESA-N	-1	0	457.940	2.151	1	0		JEAFRM
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-]	ZINC000013439169	562962777	/nfs/dbraw/zinc/96/27/77/562962777.db2.gz	JOMMVUMCDVMUOS-YXWQFLTLSA-N	-1	0	493.548	2.250	1	0	in-vivo	JEAFRM
C[C@@H]([NH2+][C@@H]1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)[O-])c(=O)n3cc2F)C1)C(=O)[O-]	ZINC000026830999	563036294	/nfs/dbraw/zinc/03/62/94/563036294.db2.gz	MISTVBLNTPJKRP-ZYHUDNBSSA-N	-1	0	476.411	2.118	1	0		JEAFRM
COc1cc2nc(N3CCC(Nc4nc(N)c(C(=O)[O-])nc4Cl)CC3)nc(N)c2cc1OC	ZINC000027525003	563045485	/nfs/dbraw/zinc/04/54/85/563045485.db2.gz	ZBAGOAZPSQZEPL-UHFFFAOYSA-N	-1	0	474.909	2.034	1	0		JEAFRM
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1	ZINC000028958654	563088675	/nfs/dbraw/zinc/08/86/75/563088675.db2.gz	QWYLPIHHKPPJAX-CYBMUJFWSA-N	-1	0	460.434	2.319	1	0		JEAFRM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3cc(Cl)ccc3Cl)[C@H]2SC1	ZINC000029566750	563107475	/nfs/dbraw/zinc/10/74/75/563107475.db2.gz	NFEYMULCGHAWSZ-RHSMWYFYSA-N	-1	0	491.374	2.387	1	0		JEAFRM
Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccc(C(=O)[O-])cc4)c3)C2)cc1F	ZINC000049021504	563197695	/nfs/dbraw/zinc/19/76/95/563197695.db2.gz	RBXVOLWWMIEVJY-IRXDYDNUSA-N	-1	0	472.498	2.402	1	0		JEAFRM
Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCn4cc(C(=O)[O-])cn4)cc[nH]c3=O)[nH]c21	ZINC000049067219	563200730	/nfs/dbraw/zinc/20/07/30/563200730.db2.gz	WIQIURXOZWYNQC-UHFFFAOYSA-N	-1	0	463.498	2.070	1	0		JEAFRM
Nn1c(SCC(=O)[O-])nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000053314288	563205915	/nfs/dbraw/zinc/20/59/15/563205915.db2.gz	BGJYHXRCZNNMNM-UHFFFAOYSA-N	-1	0	469.342	2.431	1	0		JEAFRM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)COc1ccc(Cl)cc1	ZINC000061904214	563210171	/nfs/dbraw/zinc/21/01/71/563210171.db2.gz	LDJSJIHQYDGZID-NRFANRHFSA-N	-1	0	464.927	2.150	3	0		JEAFRM
CC(C)=CCC/C(C)=C\CC[C@@H](C)CCO[P@@](=O)([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000012494808	571694238	/nfs/dbraw/zinc/69/42/38/571694238.db2.gz	RHJMCOLWMXJOGE-VGGHNCBBSA-N	-1	0	466.508	2.419	1	0	endogenous,in-man	JEAFRM
CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(C)=O)OCO3)cc1	ZINC000001351275	562919933	/nfs/dbraw/zinc/91/99/33/562919933.db2.gz	WKAQWXJHDBABNO-GFCCVEGCSA-N	-1	0	454.526	2.496	3	0		JEAFRM
CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(C)=O)OCO3)cc1	ZINC000001351279	562919989	/nfs/dbraw/zinc/91/99/89/562919989.db2.gz	WKAQWXJHDBABNO-LBPRGKRZSA-N	-1	0	454.526	2.496	3	0		JEAFRM
O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccs1	ZINC000009540596	562956514	/nfs/dbraw/zinc/95/65/14/562956514.db2.gz	KTXWKAKPOXCIRK-UHFFFAOYSA-N	-1	0	457.599	2.170	3	0		JEAFRM
CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013746811	562988133	/nfs/dbraw/zinc/98/81/33/562988133.db2.gz	VPJBKVTWSWWWOO-UFYCRDLUSA-N	-1	0	494.658	2.159	1	0		JEAFRM
O=C([O-])[C@@H]1Cc2ccccc2N1C(=O)[C@@H](O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026665279	563032937	/nfs/dbraw/zinc/03/29/37/563032937.db2.gz	ILMQYJXADGCFKI-RSEQLOHWSA-N	-1	0	486.524	2.390	1	0		JEAFRM
O=C([O-])[C@@H]1Cc2ccccc2N1C(=O)[C@H](O)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1	ZINC000026670401	563033199	/nfs/dbraw/zinc/03/31/99/563033199.db2.gz	ILMQYJXADGCFKI-UMXIMWEHSA-N	-1	0	486.524	2.390	1	0		JEAFRM
Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cccc(CCC(=O)[O-])c4O3)O2)c(=O)[nH]c1=O	ZINC000026719096	563033760	/nfs/dbraw/zinc/03/37/60/563033760.db2.gz	DTKOIKTXZRVBFB-HEEZTVGHSA-N	-1	0	464.367	2.050	1	0		JEAFRM
Nc1ncc(Cc2cc(I)c([O-])c(I)c2)c(N)n1	ZINC000027108225	563040425	/nfs/dbraw/zinc/04/04/25/563040425.db2.gz	JQMFUPURXULSDT-UHFFFAOYSA-N	-1	0	468.036	2.147	1	0		JEAFRM
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-])OC(=O)CCCCC	ZINC000027410550	563043489	/nfs/dbraw/zinc/04/34/89/563043489.db2.gz	MIQYPPGTNIFAPO-HUUCEWRRSA-N	-1	0	455.441	2.148	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)N1CCc2c(Cl)cccc2C1)N1CCc2c(Cl)cccc2C1	ZINC000028240786	563058659	/nfs/dbraw/zinc/05/86/59/563058659.db2.gz	QBSAHRHMZDLARR-UHFFFAOYSA-N	-1	0	476.407	2.489	1	0		JEAFRM
CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(C(N)=O)ccc3N2)c1[O-]	ZINC000029128730	563096476	/nfs/dbraw/zinc/09/64/76/563096476.db2.gz	WHJKGLMZTNOIMD-UHFFFAOYSA-N	-1	0	487.563	2.383	1	0		JEAFRM
CCCCN(C)C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1	ZINC000029559906	563106926	/nfs/dbraw/zinc/10/69/26/563106926.db2.gz	ZAFUZFWJZFIGFF-OALUTQOASA-N	-1	0	469.529	2.256	1	0		JEAFRM
CN1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c([O-])c3ncccc32)S1(=O)=O	ZINC000040380058	563137481	/nfs/dbraw/zinc/13/74/81/563137481.db2.gz	UWICSTGPMDAVEC-UHFFFAOYSA-N	-1	0	456.459	2.112	1	0		JEAFRM
CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1	ZINC000043019338	563164907	/nfs/dbraw/zinc/16/49/07/563164907.db2.gz	JGMJSXUSHJSLCQ-NRFANRHFSA-N	-1	0	482.537	2.403	1	0		JEAFRM
C/C=C/[C@@H](C(=O)NCCCC)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1CCC(=O)[O-]	ZINC000045316581	563187503	/nfs/dbraw/zinc/18/75/03/563187503.db2.gz	VXSTYUUWEWPRLQ-GGUXULKNSA-N	-1	0	458.515	2.134	1	0		JEAFRM
CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5nsnc5c4)CC3)nc21	ZINC000045322869	563188656	/nfs/dbraw/zinc/18/86/56/563188656.db2.gz	TXKCPYNQAWJPHH-UHFFFAOYSA-N	-1	0	496.578	2.033	1	0		JEAFRM
CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(-c3ccccc3)ccn2)CC1	ZINC000045368832	563193508	/nfs/dbraw/zinc/19/35/08/563193508.db2.gz	SFJHUXJFPJVPIO-IBGZPJMESA-N	-1	0	468.510	2.013	1	0		JEAFRM
CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)[O-])cc2C)ncn1	ZINC000049053937	563200404	/nfs/dbraw/zinc/20/04/04/563200404.db2.gz	DYXSXMCLMXPWDO-UHFFFAOYSA-N	-1	0	475.571	2.417	1	0		JEAFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCO2	ZINC000061905374	563210314	/nfs/dbraw/zinc/21/03/14/563210314.db2.gz	IHYBOSIMTKMDME-HXUWFJFHSA-N	-1	0	483.468	2.453	3	0		JEAFRM
C/C(=C\CC[C@@H](C)CCO[C@@H]1C[C@H](COC(=O)/C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000095910769	560058371	/nfs/dbraw/zinc/05/83/71/560058371.db2.gz	JYWKFVMKBAWNJP-ZBZWFOQJSA-N	-1	0	492.565	2.274	1	0	biogenic,in-vitro	JEAFRM
CCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCC	ZINC000013543392	560219373	/nfs/dbraw/zinc/21/93/73/560219373.db2.gz	MIQYPPGTNIFAPO-GJZGRUSLSA-N	-1	0	455.441	2.148	1	0	in-vitro	JEAFRM
O=C([O-])C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCO2	ZINC000013436082	562962347	/nfs/dbraw/zinc/96/23/47/562962347.db2.gz	OAUKXLIBIFPGBT-PXNSSMCTSA-N	-1	0	494.548	2.282	1	0		JEAFRM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000013739912	562986651	/nfs/dbraw/zinc/98/66/51/562986651.db2.gz	YBXORDHMXAYVLX-ORYQWCPZSA-N	-1	0	499.564	2.145	1	0		JEAFRM
COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3ccc4c(n3)N[C@H](O)CC4)C2=O)cn1	ZINC000027548546	563045857	/nfs/dbraw/zinc/04/58/57/563045857.db2.gz	YSUOCWJZGZEUQT-RBUKOAKNSA-N	-1	0	455.515	2.048	1	0		JEAFRM
CCN(CC)C(=S)SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1	ZINC000027759647	563051461	/nfs/dbraw/zinc/05/14/61/563051461.db2.gz	KAOYLJBZUHISAX-PBHICJAKSA-N	-1	0	485.678	2.389	1	0		JEAFRM
O=S(=O)([N-]S(=O)(=O)NCCc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1	ZINC000028017584	563055169	/nfs/dbraw/zinc/05/51/69/563055169.db2.gz	SLUOFEUMUOFKIH-UHFFFAOYSA-N	-1	0	452.385	2.037	1	0		JEAFRM
CCC(=O)OC[C@@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)[O-]	ZINC000028467139	563065046	/nfs/dbraw/zinc/06/50/46/563065046.db2.gz	GBSTVPJMHKIEJE-GOSISDBHSA-N	-1	0	458.467	2.267	1	0		JEAFRM
COc1cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c2c(N2CCN(C)CC2)c1	ZINC000028641907	563072724	/nfs/dbraw/zinc/07/27/24/563072724.db2.gz	PSAOLCBZHAWXPR-UHFFFAOYSA-N	-1	0	477.565	2.377	1	0		JEAFRM
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@H](C(=O)[O-])C(=O)CF	ZINC000028825333	563082153	/nfs/dbraw/zinc/08/21/53/563082153.db2.gz	SIQQBFWEHZXLAO-PMACEKPBSA-N	-1	0	487.484	2.298	1	0		JEAFRM
CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)[O-]	ZINC000029209447	563098525	/nfs/dbraw/zinc/09/85/25/563098525.db2.gz	ASRMTGCQSRDGBE-VQTJNVASSA-N	-1	0	487.601	2.299	1	0		JEAFRM
CCOC(=O)[C@](CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC	ZINC000036179159	563123513	/nfs/dbraw/zinc/12/35/13/563123513.db2.gz	NMLHTJNZGQJTJI-HXUWFJFHSA-N	-1	0	474.532	2.081	1	0		JEAFRM
NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(NCc2ccco2)cc1[S@](=O)C1CCCCC1	ZINC000040639368	563147124	/nfs/dbraw/zinc/14/71/24/563147124.db2.gz	KPXANMATXHRDJO-MHZLTWQESA-N	-1	0	462.571	2.226	1	0		JEAFRM
C/C(=C\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)[C@H](O)[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)[O-]	ZINC000040860012	563149856	/nfs/dbraw/zinc/14/98/56/563149856.db2.gz	QTYVQIYUKUCZQS-RRBANBJBSA-N	-1	0	493.597	2.057	1	0		JEAFRM
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1O[P@](=O)([O-])OCc1ccc(C)cc1	ZINC000040919169	563156524	/nfs/dbraw/zinc/15/65/24/563156524.db2.gz	DCIWMWSOVLSLNX-YPSHPOCOSA-N	-1	0	496.449	2.256	1	0		JEAFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CN4C(=O)c5ccccc5C4=O)CC3)cc21	ZINC000040979273	563162329	/nfs/dbraw/zinc/16/23/29/563162329.db2.gz	WQTPEQQQDFYGAK-UHFFFAOYSA-N	-1	0	478.480	2.234	1	0		JEAFRM
Cc1noc(C)c1C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000061907175	563210586	/nfs/dbraw/zinc/21/05/86/563210586.db2.gz	CWQDAMIDHBCHAG-KRWDZBQOSA-N	-1	0	456.318	2.164	3	0		JEAFRM
Cc1noc(C)c1C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1	ZINC000061907176	563210612	/nfs/dbraw/zinc/21/06/12/563210612.db2.gz	CWQDAMIDHBCHAG-QGZVFWFLSA-N	-1	0	456.318	2.164	3	0		JEAFRM