smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095912881 291554749 /nfs/dbraw/zinc/55/47/49/291554749.db2.gz ZGVLIIPUMFFVAK-CTNDUBLPSA-N -1 0 454.695 7.298 1 30 biogenic,in-vitro JKEFRM C=C1[C@H]2C=C3C(=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)[O-] ZINC000095919296 291555259 /nfs/dbraw/zinc/55/52/59/291555259.db2.gz TVNHXADCBUCSOP-NTTOXOTDSA-N -1 0 452.679 7.096 1 30 biogenic,in-vitro JKEFRM CON[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000064504117 195439027 /nfs/dbraw/zinc/43/90/27/195439027.db2.gz DEBAOVSKKCPBDP-RQJBKSHJSA-N -1 0 499.736 6.571 1 30 JKEFRM CC(C)=CCc1c([O-])cc2oc3c(c(=O)c2c1O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=O)C3 ZINC000087529275 560045737 /nfs/dbraw/zinc/04/57/37/560045737.db2.gz QEJCXVUCARKGSY-UHFFFAOYSA-N -1 0 464.558 6.145 1 30 biogenic,in-vitro JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000100042991 560053883 /nfs/dbraw/zinc/05/38/83/560053883.db2.gz QGWDYPREORDRIT-YXXYKNAPSA-N -1 0 468.678 6.621 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/[C@@](C)(O)CO)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000095919205 560054647 /nfs/dbraw/zinc/05/46/47/560054647.db2.gz MOVXCFOJIQLFPC-ADEDPRHKSA-N -1 0 490.725 5.733 1 30 biogenic,in-vitro JKEFRM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)CCC2(CCCC2)C1 ZINC000085492980 560074998 /nfs/dbraw/zinc/07/49/98/560074998.db2.gz UFLNXVJKZIUIOQ-WWQFTLRMSA-N -1 0 468.719 6.366 1 30 biogenic,in-vitro JKEFRM CC(C)=CCC[C@]1(C)C=Cc2c(O)c(CC=C(C)C)c([O-])c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 ZINC000014585792 560222494 /nfs/dbraw/zinc/22/24/94/560222494.db2.gz SEHURCMYIALHJN-SZNWCZRISA-N -1 0 490.596 6.825 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@@]1(C)[C@H]([C@@H](C)CC/C=C(/C)C(=O)OC)CC[C@@]21C ZINC000014693799 571721008 /nfs/dbraw/zinc/72/10/08/571721008.db2.gz IVXMRCQSVUIHRC-UDDPXIMFSA-N -1 0 484.721 7.582 1 30 endogenous,in-man JKEFRM O=S(=O)([O-])/C(=N/c1cccc(Cc2ccccc2)c1)Nc1cccc(Cc2ccccc2)c1 ZINC000001649346 562922306 /nfs/dbraw/zinc/92/23/06/562922306.db2.gz DVFLSZFAZYLCFW-UHFFFAOYSA-N -1 0 456.567 5.856 1 30 JKEFRM O=C([O-])CCCCO/N=C(/[C@H](Cc1ccc(C(F)(F)F)cc1)n1ccnc1)C1CCCCC1 ZINC000003922273 562929901 /nfs/dbraw/zinc/92/99/01/562929901.db2.gz IUHMDZPSXPCUFY-GCRDSSSXSA-N -1 0 465.516 5.894 1 30 JKEFRM C=C(C)[C@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000008035257 562938705 /nfs/dbraw/zinc/93/87/05/562938705.db2.gz QGJZLNKBHJESQX-CSVDFOEMSA-N -1 0 456.711 7.090 1 30 JKEFRM CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]43C)[C@@]2(C)CC[C@@H]1O ZINC000008035487 562938811 /nfs/dbraw/zinc/93/88/11/562938811.db2.gz MPDGHEJMBKOTSU-YWHNDSPTSA-N -1 0 470.694 6.413 1 30 JKEFRM Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000013555534 562973741 /nfs/dbraw/zinc/97/37/41/562973741.db2.gz PJPHMKHGQPLJID-KRWDZBQOSA-N -1 0 480.178 7.222 1 30 JKEFRM C/C(=N\O[C@@H](c1ccc(OCc2ccc3cc(F)ccc3n2)cc1)C1CCCCC1)C(=O)[O-] ZINC000013557810 562974025 /nfs/dbraw/zinc/97/40/25/562974025.db2.gz FHGXKPJSRSTNBW-QRGARVHWSA-N -1 0 450.510 6.051 1 30 JKEFRM C/C(=N\O[C@@H](CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000013557788 562974030 /nfs/dbraw/zinc/97/40/30/562974030.db2.gz GXQRZNIHLUJYKS-AWLRXGSOSA-N -1 0 486.543 6.494 1 30 JKEFRM C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1Cl)C1CCCCC1)C(=O)[O-] ZINC000013557890 562974080 /nfs/dbraw/zinc/97/40/80/562974080.db2.gz XZHRGACCVYAWIX-QRGARVHWSA-N -1 0 466.965 6.566 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1 ZINC000013557825 562974104 /nfs/dbraw/zinc/97/41/04/562974104.db2.gz CUUQJJYHVDRYST-IAWFGPOKSA-N -1 0 450.560 6.098 1 30 JKEFRM CC(C)c1ccc(-c2csc(COc3ccc([C@H](O/N=C/C(=O)[O-])C4CCCCC4)cc3)n2)cc1 ZINC000013557830 562974110 /nfs/dbraw/zinc/97/41/10/562974110.db2.gz UTFRKCHZGFOPGF-LLKRNFLQSA-N -1 0 492.641 7.221 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C1CCCCC1 ZINC000013557909 562974155 /nfs/dbraw/zinc/97/41/55/562974155.db2.gz XUDDYEODDHSOML-AUOUSCGPSA-N -1 0 494.591 7.189 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC=O ZINC000013558246 562974309 /nfs/dbraw/zinc/97/43/09/562974309.db2.gz UIXBNDKLTVLPTH-MTCIRRIFSA-N -1 0 454.695 7.464 1 30 JKEFRM C=CC[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583036 562975954 /nfs/dbraw/zinc/97/59/54/562975954.db2.gz AACDNRIQRJRWIQ-BHQPJMTKSA-N -1 0 484.681 5.201 1 30 JKEFRM CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000013589554 562978122 /nfs/dbraw/zinc/97/81/22/562978122.db2.gz XJKUKSDLYFGOEX-UHFFFAOYSA-N -1 0 473.689 5.422 1 30 JKEFRM O=C([O-])CCCCO/N=C(\c1ccc(Br)cc1)[C@@H](Cc1ccccc1)n1ccnc1 ZINC000013738909 562986588 /nfs/dbraw/zinc/98/65/88/562986588.db2.gz ROCZUWRISOHFGY-OETJPTMFSA-N -1 0 470.367 5.105 1 30 JKEFRM O=C1C[C@@](CCc2ccccc2)(c2ccccc2)OC([O-])=C1Sc1ccccc1C1CCCCC1 ZINC000013766579 562990802 /nfs/dbraw/zinc/99/08/02/562990802.db2.gz OYJXRRFUNWGGFY-HKBQPEDESA-N -1 0 484.661 8.071 1 30 JKEFRM O=C([O-])CCCC=C(c1cccnc1)c1cccc(NC(=NC(=O)c2ccccc2)NC2CCCC2)c1 ZINC000013796605 562993254 /nfs/dbraw/zinc/99/32/54/562993254.db2.gz SRGNPNSJCLBDOM-WPWMEQJKSA-N -1 0 496.611 5.909 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]2C1 ZINC000013834896 563001131 /nfs/dbraw/zinc/00/11/31/563001131.db2.gz OEAKREROURREBP-WTRJLLKISA-N -1 0 466.662 6.397 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000013834905 563001224 /nfs/dbraw/zinc/00/12/24/563001224.db2.gz XUFKJBCNDZKPJY-CUTDYVBPSA-N -1 0 452.679 7.218 1 30 JKEFRM O=C([O-])[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 ZINC000013862425 563002808 /nfs/dbraw/zinc/00/28/08/563002808.db2.gz NDCGWDYXJPEWRR-NDEPHWFRSA-N -1 0 481.573 5.194 1 30 JKEFRM Cc1ccsc1CC[C@@]1(C(C)C)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C([O-])O1 ZINC000013863272 563003360 /nfs/dbraw/zinc/00/33/60/563003360.db2.gz YZXCNYCDISMEJO-MHZLTWQESA-N -1 0 488.715 6.991 1 30 JKEFRM CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)[O-])cc1)C(=O)Nc1ccc(F)cc1 ZINC000014096589 563005447 /nfs/dbraw/zinc/00/54/47/563005447.db2.gz JZVKMPJMTAXOBC-UHFFFAOYSA-N -1 0 458.574 6.115 1 30 JKEFRM CCCCCCCCC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@@]([NH3+])(CC1c2ccccc2Oc2ccccc21)C(=O)[O-] ZINC000014096677 563005487 /nfs/dbraw/zinc/00/54/87/563005487.db2.gz JHMUTZFKEQDSCJ-ULKKMRMTSA-N -1 0 479.617 6.184 1 30 JKEFRM CCCCCCCCCCCCOC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014261708 563005647 /nfs/dbraw/zinc/00/56/47/563005647.db2.gz LGADWTCPZGRHMW-UHFFFAOYSA-N -1 0 469.688 7.204 1 30 JKEFRM CCCCCCCCCCCCC[C@H](C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263797 563005699 /nfs/dbraw/zinc/00/56/99/563005699.db2.gz YWBFIMDVPFVWGD-DEOSSOPVSA-N -1 0 494.786 8.474 1 30 JKEFRM CCCCCCCC[C@@H](c1ccccc1)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263822 563005795 /nfs/dbraw/zinc/00/57/95/563005795.db2.gz RIYJULMTPHMTNI-SANMLTNESA-N -1 0 486.722 7.877 1 30 JKEFRM COc1cc(C(=O)OCC(C)(C)CC2=C([O-])c3ccccc3C(=O)C2=O)c(OC)c2ccccc12 ZINC000014686391 563006185 /nfs/dbraw/zinc/00/61/85/563006185.db2.gz DSDQYPOXSDSSCO-UHFFFAOYSA-N -1 0 474.509 5.321 1 30 biogenic,in-vitro JKEFRM CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000016052165 563012986 /nfs/dbraw/zinc/01/29/86/563012986.db2.gz QPKIEBNVIOELIR-HHHXNRCGSA-N -1 0 452.595 6.479 1 30 in-vitro JKEFRM CC1(C)CC[C@]2(C#N)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000025983363 563020978 /nfs/dbraw/zinc/02/09/78/563020978.db2.gz QIAYFKIDOJXFCU-OPMUKZGPSA-N -1 0 491.672 6.291 1 30 JKEFRM CCC/C(C[C@@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\O[C@@H](c1ccccc1)c1cccnc1 ZINC000026025406 563022037 /nfs/dbraw/zinc/02/20/37/563022037.db2.gz UWMJAVLCXSPSNK-AWUOILGQSA-N -1 0 472.585 6.002 1 30 JKEFRM CCC/C(C[C@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\O[C@@H](c1ccccc1)c1cccnc1 ZINC000026025413 563022066 /nfs/dbraw/zinc/02/20/66/563022066.db2.gz UWMJAVLCXSPSNK-PGTVSENYSA-N -1 0 472.585 6.002 1 30 JKEFRM O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC([O-])=C1Sc1cc2ccccc2s1 ZINC000026148816 563022344 /nfs/dbraw/zinc/02/23/44/563022344.db2.gz LVQBHSUOZZLPID-HHHXNRCGSA-N -1 0 458.604 7.238 1 30 JKEFRM CCc1c2ccccc2sc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026149518 563022467 /nfs/dbraw/zinc/02/24/67/563022467.db2.gz AFADAHDIMYWAFH-LJAQVGFWSA-N -1 0 486.658 7.801 1 30 JKEFRM CC(C)(C)n1c2ccccc2nc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026165045 563022896 /nfs/dbraw/zinc/02/28/96/563022896.db2.gz LEPJBJNCIDIJQE-PMERELPUSA-N -1 0 498.648 7.128 1 30 JKEFRM Cc1cnc(CC[C@@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C([O-])O2)s1 ZINC000026390536 563027156 /nfs/dbraw/zinc/02/71/56/563027156.db2.gz YNMQUQPPNUZRTQ-SANMLTNESA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1nc(CC[C@@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C([O-])O2)cs1 ZINC000026392315 563027309 /nfs/dbraw/zinc/02/73/09/563027309.db2.gz JHIRCATXJUVPBS-SANMLTNESA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)CCc2cccc(OCc3ccc4ccccc4n3)c2)cc1 ZINC000026488851 563028409 /nfs/dbraw/zinc/02/84/09/563028409.db2.gz HJZRWFLFDVOOCJ-UHFFFAOYSA-N -1 0 460.555 5.400 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000026836550 563036666 /nfs/dbraw/zinc/03/66/66/563036666.db2.gz NIBNFSKXUCTRGP-AJNNAGPSSA-N -1 0 479.705 7.431 1 30 JKEFRM CC(C)c1ccc(C(C)C)c(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 ZINC000027202012 563041446 /nfs/dbraw/zinc/04/14/46/563041446.db2.gz CDCMPWHEJPBOOP-HKBQPEDESA-N -1 0 486.677 8.270 1 30 JKEFRM CC[C@@H](C)c1ccccc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000027203707 563041536 /nfs/dbraw/zinc/04/15/36/563041536.db2.gz WKFBSJKDMNTQFJ-ONOMSOESSA-N -1 0 458.623 7.537 1 30 JKEFRM C/C(=N\OCCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027212039 563042111 /nfs/dbraw/zinc/04/21/11/563042111.db2.gz RTWUMNZQXDWRGR-LBYSXPAKSA-N -1 0 474.582 5.457 1 30 JKEFRM CCc1ccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000027548407 563045890 /nfs/dbraw/zinc/04/58/90/563045890.db2.gz RPLPJAOUQLPEKR-OAQYLSRUSA-N -1 0 457.514 5.559 1 30 JKEFRM CC(C)c1ccccc1SC1=C([O-])O[C@](CCC(=O)N2CCSCC2)(c2ccccc2)CC1=O ZINC000027768037 563051607 /nfs/dbraw/zinc/05/16/07/563051607.db2.gz JCOUDWHOKZMNNW-MHZLTWQESA-N -1 0 497.682 5.870 1 30 JKEFRM O=C([O-])C1CCC(=NO[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)CC1 ZINC000027843521 563051752 /nfs/dbraw/zinc/05/17/52/563051752.db2.gz ADULNGOVQXYXNT-PEFOLFAWSA-N -1 0 486.612 7.083 1 30 JKEFRM O=C([O-])C[C@H]1CCCc2c3cc(F)ccc3n(Cc3ccc(OCCCC#Cc4cccnc4)cc3)c21 ZINC000028089079 563055627 /nfs/dbraw/zinc/05/56/27/563055627.db2.gz DOADCIRUVGSBTJ-XMMPIXPASA-N -1 0 496.582 6.329 1 30 JKEFRM COc1ccc(C(=O)/C(Cc2ccc(-c3ccccc3)cc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000028101617 563056046 /nfs/dbraw/zinc/05/60/46/563056046.db2.gz SKMFEFIRIQAAOM-WCTVFOPTSA-N -1 0 492.527 6.055 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000028107811 563056305 /nfs/dbraw/zinc/05/63/05/563056305.db2.gz ILTQYWVUOPDTOL-DBWGAYEVSA-N -1 0 470.694 6.413 1 30 JKEFRM O=C([O-])C[C@@H]1CCCc2c3cc(F)ccc3n(Cc3cccc(OCCCC#Cc4cccnc4)c3)c21 ZINC000028113712 563056561 /nfs/dbraw/zinc/05/65/61/563056561.db2.gz VWNGGSJYQAOKAV-DEOSSOPVSA-N -1 0 496.582 6.329 1 30 JKEFRM O=C(CCCOc1ccc(OCc2ccc3ccccc3n2)cc1)[N-]S(=O)(=O)c1ccccc1 ZINC000028219105 563057774 /nfs/dbraw/zinc/05/77/74/563057774.db2.gz CLXLXWOOKSJSED-UHFFFAOYSA-N -1 0 476.554 5.318 1 30 JKEFRM C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCC1=CCc2c(OC(C)=O)ccc(OC(C)=O)c2C1 ZINC000028253765 563059089 /nfs/dbraw/zinc/05/90/89/563059089.db2.gz QVTQITKVBODDRD-DTOLVWKLSA-N -1 0 494.628 6.206 1 30 JKEFRM CCCCC(C)=CC=C(C)C(=O)c1c([O-])cc([C@@H](C)Cc2ccc(NC(=O)OC)cc2)oc1=O ZINC000028397063 563063889 /nfs/dbraw/zinc/06/38/89/563063889.db2.gz ABXAONHTLXVCQW-GEWCJZPKSA-N -1 0 467.562 6.135 1 30 JKEFRM C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](CCC(=C)C(C)C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)OC ZINC000028654729 563074340 /nfs/dbraw/zinc/07/43/40/563074340.db2.gz BTOTUPNTIAMSIV-KGBPYQJKSA-N -1 0 496.732 7.914 1 30 JKEFRM C/C(=N\OCC(C)C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702563 563074691 /nfs/dbraw/zinc/07/46/91/563074691.db2.gz RNSUEJRAULJYDR-IEIKYZJLSA-N -1 0 464.562 5.563 1 30 JKEFRM C/C(=N\OCCF)[C@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702654 563074707 /nfs/dbraw/zinc/07/47/07/563074707.db2.gz JOEZILCXUGREHZ-ZMRKYAEKSA-N -1 0 472.488 5.016 1 30 JKEFRM C=CCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704646 563075231 /nfs/dbraw/zinc/07/52/31/563075231.db2.gz LCONSBRXPFJCFH-SFHVURJKSA-N -1 0 456.482 5.220 1 30 JKEFRM Cc1cc(OC/C=C\[C@@H](C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823261 563081529 /nfs/dbraw/zinc/08/15/29/563081529.db2.gz WNMKKMPFRUKQOQ-ZQAYIGKJSA-N -1 0 491.381 5.991 1 30 JKEFRM Cc1cc(OC/C=C\[C@H](C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823262 563081556 /nfs/dbraw/zinc/08/15/56/563081556.db2.gz WNMKKMPFRUKQOQ-HUPBUCHYSA-N -1 0 491.381 5.991 1 30 JKEFRM Cc1cc2cc([C@H](C#Cc3ccc(F)cc3)/C=C\COc3ccc(OCC(=O)[O-])c(C)c3)ccc2o1 ZINC000028823290 563081568 /nfs/dbraw/zinc/08/15/68/563081568.db2.gz RGZNWICQQCVNCS-XXGSHBOYSA-N -1 0 484.523 6.423 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(C)[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897625 563085776 /nfs/dbraw/zinc/08/57/76/563085776.db2.gz COHAJIOMCQCWQI-QGZVFWFLSA-N -1 0 469.516 5.888 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1C ZINC000028897756 563085881 /nfs/dbraw/zinc/08/58/81/563085881.db2.gz BDSNLFMNXLDPFX-QGZVFWFLSA-N -1 0 469.516 6.172 1 30 JKEFRM CC/C(=N\OCc1ccc(Cl)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977088 563090213 /nfs/dbraw/zinc/09/02/13/563090213.db2.gz OFYHVDBRHFUSEK-HZHRSRAPSA-N -1 0 455.285 5.586 1 30 JKEFRM CC/C(=N\Oc1ccc(Br)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977189 563090238 /nfs/dbraw/zinc/09/02/38/563090238.db2.gz IGXHARRHNSNCNN-HYARGMPZSA-N -1 0 485.709 5.557 1 30 JKEFRM CC/C(=N\OCc1ccc(F)cc1F)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977127 563090283 /nfs/dbraw/zinc/09/02/83/563090283.db2.gz BHWXKCYMYLIYPR-BUVRLJJBSA-N -1 0 456.820 5.211 1 30 JKEFRM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)Cc1ccc2ccccc2c1 ZINC000029129030 563096614 /nfs/dbraw/zinc/09/66/14/563096614.db2.gz UVFBPEBPXILYRM-UIOOFZCWSA-N -1 0 455.579 5.160 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1N ZINC000029254140 563099652 /nfs/dbraw/zinc/09/96/52/563099652.db2.gz KPWMSPNYRINKEG-SSEXGKCCSA-N -1 0 487.665 7.212 1 30 JKEFRM CC1(C)[C@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)CC[C@]1(C)CC#CC([O-])(C(F)(F)F)C(F)(F)F ZINC000029346337 563101354 /nfs/dbraw/zinc/10/13/54/563101354.db2.gz CJGMUVPMAKKLKA-LLOUZACUSA-N -1 0 468.478 5.066 1 30 JKEFRM CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCCC(=O)[O-])c2ccc(C(=O)C(C)(C)C)cc2)cc1 ZINC000029392906 563101888 /nfs/dbraw/zinc/10/18/88/563101888.db2.gz PYYOSDCPQKTCBD-GNVQSUKOSA-N -1 0 495.572 5.544 1 30 JKEFRM COc1ccc(C(=O)/C(Cc2ccc(SC)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1 ZINC000029475753 563104934 /nfs/dbraw/zinc/10/49/34/563104934.db2.gz GWLKGKWFFNSBNX-ATJXCDBQSA-N -1 0 476.579 5.386 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000029551455 563106356 /nfs/dbraw/zinc/10/63/56/563106356.db2.gz DSHFGRTZMGJPGX-QALSDZMNSA-N -1 0 487.124 7.784 1 30 JKEFRM C[C@H]1CC[C@]2(C(=O)[O-])CC[C@@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000031829708 563108512 /nfs/dbraw/zinc/10/85/12/563108512.db2.gz GZKMFYLBPHPWEI-DKNLUKCTSA-N -1 0 468.678 6.477 1 30 JKEFRM C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000032296537 563109643 /nfs/dbraw/zinc/10/96/43/563109643.db2.gz ZBUMNLRXRGVNIJ-OLUUQECQSA-N -1 0 454.695 7.774 1 30 JKEFRM CC1C(=O)C(=O)C[C@@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C=O ZINC000034000869 563111731 /nfs/dbraw/zinc/11/17/31/563111731.db2.gz CDOKUYLTAYCBST-LZLRGMNMSA-N -1 0 484.677 6.507 1 30 JKEFRM C#C[C@H](O)/C=C/CCCCC/C=C\C/C=C\CCCCCCCCCCC/C=C\C#CC(=O)[O-] ZINC000034074416 563111983 /nfs/dbraw/zinc/11/19/83/563111983.db2.gz MEFLVKKDPXTSHP-TUIQHJFHSA-N -1 0 466.706 7.925 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)[O-] ZINC000034074871 563112103 /nfs/dbraw/zinc/11/21/03/563112103.db2.gz DVORYMAGXQGBQK-IXXHGVNUSA-N -1 0 468.634 5.576 1 30 in-vitro JKEFRM Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@H](C(=O)[O-])c2cccc(-c3ccccc3)c2)cc1 ZINC000034313757 563113106 /nfs/dbraw/zinc/11/31/06/563113106.db2.gz PWCJRVHHEVIVSL-HKBQPEDESA-N -1 0 497.594 7.322 1 30 JKEFRM Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1 ZINC000034359427 563113377 /nfs/dbraw/zinc/11/33/77/563113377.db2.gz FKWSTDFHAXMAIN-WJOKGBTCSA-N -1 0 497.594 7.322 1 30 JKEFRM Cc1ccccc1S(=O)(=O)[N-]C(=O)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 ZINC000034717723 563114782 /nfs/dbraw/zinc/11/47/82/563114782.db2.gz OHMJZCGIBUMEFW-UHFFFAOYSA-N -1 0 472.488 5.710 1 30 JKEFRM O=C([N-]S(=O)(=O)c1ccccc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 ZINC000034717730 563114785 /nfs/dbraw/zinc/11/47/85/563114785.db2.gz BOIBQVNKABTFSY-UHFFFAOYSA-N -1 0 458.461 5.402 1 30 JKEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cc1 ZINC000034717721 563114801 /nfs/dbraw/zinc/11/48/01/563114801.db2.gz IGVSFCMOWZVJDZ-UHFFFAOYSA-N -1 0 472.488 5.710 1 30 JKEFRM CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]1 ZINC000034803572 563116303 /nfs/dbraw/zinc/11/63/03/563116303.db2.gz MHFJUFIUSZWBKP-KTKRTIGZSA-N -1 0 486.613 7.633 1 30 JKEFRM CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656709 563120280 /nfs/dbraw/zinc/12/02/80/563120280.db2.gz BWTLWHGYPUGNMV-JXKYSLRESA-N -1 0 458.539 5.588 1 30 JKEFRM CCCCCCCCCCCCCCC(=O)c1ccc2c(-c3ccc(OCC(=O)[O-])cc3)nocc1-2 ZINC000036088365 563121928 /nfs/dbraw/zinc/12/19/28/563121928.db2.gz WQFVOXVVIRFYSH-UHFFFAOYSA-N -1 0 493.644 8.184 1 30 JKEFRM CCCCCCCCOC[C@H](C[P@@](=O)([O-])OCC[NH3+])P(=O)([O-])CCCCCCC ZINC000036144435 563122783 /nfs/dbraw/zinc/12/27/83/563122783.db2.gz HREMUBQDTCJGKQ-HXUWFJFHSA-N -1 0 457.529 5.134 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000036144263 563122856 /nfs/dbraw/zinc/12/28/56/563122856.db2.gz DJGMDXHOTRZDSB-UHFFFAOYSA-N -1 0 487.549 5.839 1 30 JKEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(-c3ccccc3)ccc21 ZINC000036153310 563122943 /nfs/dbraw/zinc/12/29/43/563122943.db2.gz FKTYCPRTBQEJFB-KLJDGLGGSA-N -1 0 484.621 5.223 1 30 JKEFRM CC(C)(Cc1ccc(F)cc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242608 563124859 /nfs/dbraw/zinc/12/48/59/563124859.db2.gz OQZXYHKQDDFAIU-CCDLOSGOSA-N -1 0 452.526 5.203 1 30 JKEFRM CCCCCCCCCCCCCCCCS(=O)(=O)[N-]c1c(OC)cc(OC)cc1OC ZINC000036349668 563126606 /nfs/dbraw/zinc/12/66/06/563126606.db2.gz QTMFOMVLXBBRKW-UHFFFAOYSA-N -1 0 471.704 6.935 1 30 JKEFRM CCCCCCCCCCCCCCOC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349731 563126626 /nfs/dbraw/zinc/12/66/26/563126626.db2.gz CSPZUTOUGAFHRT-UHFFFAOYSA-N -1 0 461.687 8.860 1 30 JKEFRM CCCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142628 563131475 /nfs/dbraw/zinc/13/14/75/563131475.db2.gz RMHXCEHCZLOYMR-HRNYAPDYSA-N -1 0 477.565 5.103 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccco3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038146816 563131709 /nfs/dbraw/zinc/13/17/09/563131709.db2.gz JNNICCXZYOQLJV-SANMLTNESA-N -1 0 458.620 6.214 1 30 JKEFRM CCCC[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C([O-])O1 ZINC000038146792 563131720 /nfs/dbraw/zinc/13/17/20/563131720.db2.gz IXNSJPCXAKKNEQ-MUUNZHRXSA-N -1 0 483.674 6.951 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3cscn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038146820 563131737 /nfs/dbraw/zinc/13/17/37/563131737.db2.gz MPCPFKGFYBYJGD-VWLOTQADSA-N -1 0 475.676 6.078 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1N ZINC000038146859 563131802 /nfs/dbraw/zinc/13/18/02/563131802.db2.gz UEQSGAMFNRQLCK-HHHXNRCGSA-N -1 0 467.631 6.171 1 30 JKEFRM CC(C)(C)c1c2ccccc2oc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000038148944 563131883 /nfs/dbraw/zinc/13/18/83/563131883.db2.gz CAZYHKSPHSMBOO-WJOKGBTCSA-N -1 0 498.644 8.067 1 30 JKEFRM CCCCCCCCCCCCn1c2nc(=O)[n-]c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 ZINC000038152115 563132360 /nfs/dbraw/zinc/13/23/60/563132360.db2.gz IDMBWYFOZLKOAJ-UHFFFAOYSA-N -1 0 461.562 5.003 1 30 JKEFRM C/C(=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-])COC(=O)/C=C/c1ccc(O)cc1 ZINC000038803371 563135551 /nfs/dbraw/zinc/13/55/51/563135551.db2.gz YKTQNXNBVRMYNF-VFZUQKNSSA-N -1 0 486.520 5.151 1 30 JKEFRM Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)[O-])c1 ZINC000038803282 563135558 /nfs/dbraw/zinc/13/55/58/563135558.db2.gz YRZUQVSDZQNFBE-MUUNZHRXSA-N -1 0 483.612 6.453 1 30 JKEFRM COc1ccc(Br)cc1/C=C/C(=O)c1c([O-])cc(/C=C/c2ccc(N(C)C)cc2)oc1=O ZINC000040421409 563141534 /nfs/dbraw/zinc/14/15/34/563141534.db2.gz AHGYLHPHMRGXIH-GNXRPPCSSA-N -1 0 496.357 5.249 1 30 JKEFRM O=C(COc1cccc2[nH]cc(Sc3ccc4ccccc4c3)c21)[N-]S(=O)(=O)c1cccs1 ZINC000040934354 563157422 /nfs/dbraw/zinc/15/74/22/563157422.db2.gz BPWBFGBNTRGBLC-UHFFFAOYSA-N -1 0 494.619 6.258 1 30 JKEFRM CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)[O-])c2c1CCCC2 ZINC000040976208 563162098 /nfs/dbraw/zinc/16/20/98/563162098.db2.gz KAECBKOTTYPVDM-UHFFFAOYSA-N -1 0 494.653 6.431 1 30 JKEFRM CCCCCCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OC)c2c1 ZINC000042784506 563162660 /nfs/dbraw/zinc/16/26/60/563162660.db2.gz IVUXKQSOCSHYQJ-UHFFFAOYSA-N -1 0 450.579 6.476 1 30 JKEFRM CCCCCCCCOc1ccc(-c2[nH]c3ccccc3c2C2=C(Br)C(=O)NC2=O)cc1 ZINC000042852090 563162899 /nfs/dbraw/zinc/16/28/99/563162899.db2.gz FYUKDYUITMQMFN-UHFFFAOYSA-N -1 0 495.417 6.337 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 ZINC000042852668 563162971 /nfs/dbraw/zinc/16/29/71/563162971.db2.gz HWFGKGTUJQBDEU-YWZYZHMESA-N -1 0 488.709 5.031 1 30 JKEFRM CCCCCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(CC(=O)[O-])c2C ZINC000043020816 563164987 /nfs/dbraw/zinc/16/49/87/563164987.db2.gz RVOIQYAOQHOPIF-UHFFFAOYSA-N -1 0 458.687 6.808 1 30 JKEFRM CCCCCCCCCCCCCC[C@@H](COCc1ccccc1)NC(=O)CCCC(=O)[O-] ZINC000043285557 563169165 /nfs/dbraw/zinc/16/91/65/563169165.db2.gz BACZPDDISHCEER-SANMLTNESA-N -1 0 461.687 7.034 1 30 JKEFRM CCCCCCCCCCCCCC[C@H](COCc1ccccc1)NC(=O)CCCC(=O)[O-] ZINC000043285560 563169168 /nfs/dbraw/zinc/16/91/68/563169168.db2.gz BACZPDDISHCEER-AREMUKBSSA-N -1 0 461.687 7.034 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1c2ccccc2[nH]c1CCC(=O)[O-] ZINC000043300199 563169173 /nfs/dbraw/zinc/16/91/73/563169173.db2.gz CLAOPDWRQIOENU-UHFFFAOYSA-N -1 0 455.683 8.629 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1Cc1nn[nH]n1 ZINC000043300506 563169265 /nfs/dbraw/zinc/16/92/65/563169265.db2.gz PPVOALNXNXEAIV-UHFFFAOYSA-N -1 0 464.566 5.239 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])OCCCC ZINC000043408906 563169806 /nfs/dbraw/zinc/16/98/06/563169806.db2.gz YYUBIDYHAKDXAO-QFIPXVFZSA-N -1 0 485.668 6.319 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OCCCC ZINC000043408909 563169808 /nfs/dbraw/zinc/16/98/08/563169808.db2.gz YYUBIDYHAKDXAO-JOCHJYFZSA-N -1 0 485.668 6.319 1 30 JKEFRM CCCCCCCCCCCCCCCCCCSC1=C([O-])c2ncccc2C(=O)C1=O ZINC000043411779 563169815 /nfs/dbraw/zinc/16/98/15/563169815.db2.gz DVRFFGAUXIKYRY-UHFFFAOYSA-N -1 0 459.696 8.225 1 30 JKEFRM CCCCCCCCCCCCCCO[C@@H](COCC)COc1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000043562056 563170458 /nfs/dbraw/zinc/17/04/58/563170458.db2.gz MMSFNIWHYXPAGS-VWLOTQADSA-N -1 0 476.658 6.944 1 30 JKEFRM CCCCCCCCCOc1c2cc(OC)ccc2n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1 ZINC000043598708 563170612 /nfs/dbraw/zinc/17/06/12/563170612.db2.gz UFGNCIJPKYWKPU-UHFFFAOYSA-N -1 0 476.581 5.534 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccccc1C)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606117 563170746 /nfs/dbraw/zinc/17/07/46/563170746.db2.gz QMKQWAHBESJUQZ-HSZRJFAPSA-N -1 0 482.690 6.922 1 30 JKEFRM CCCCCCCCc1ccc(OC[C@H](O)COc2ccc3c(cc(C(=O)[O-])n3C)c2)cc1 ZINC000043617588 563170840 /nfs/dbraw/zinc/17/08/40/563170840.db2.gz LNLNNJGFOLBZAI-QFIPXVFZSA-N -1 0 453.579 5.598 1 30 JKEFRM CCCCCCCCCC(=O)S[C@H](COC/C=C/c1ccccc1)CO[P@@](=O)([O-])OC ZINC000043888882 563171205 /nfs/dbraw/zinc/17/12/05/563171205.db2.gz VZKRSCKUMXCWKP-FOYQMUPJSA-N -1 0 472.584 6.249 1 30 JKEFRM CCCCCCCCc1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)sc1-c1ccccc1 ZINC000043920140 563171322 /nfs/dbraw/zinc/17/13/22/563171322.db2.gz RAEJMKLYBFNQAL-NHAHDSLOSA-N -1 0 472.691 7.041 1 30 JKEFRM CCCCCCCCCCCCCC(=O)NCCc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)cc1 ZINC000044156963 563171888 /nfs/dbraw/zinc/17/18/88/563171888.db2.gz PXRRWFYLCIAKPK-HOFKKMOUSA-N -1 0 488.713 6.276 1 30 JKEFRM CCCCCCCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000044247235 563172013 /nfs/dbraw/zinc/17/20/13/563172013.db2.gz PPAUSHCRCRZLQV-VWLOTQADSA-N -1 0 453.579 5.627 1 30 JKEFRM N#Cc1c(=O)[nH]c(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccc(Cl)cc1 ZINC000045285641 563183892 /nfs/dbraw/zinc/18/38/92/563183892.db2.gz OSKDSXAFHUFHIF-UHFFFAOYSA-N -1 0 466.880 6.125 1 30 JKEFRM COc1ccc(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)[nH]c(=O)c2C#N)cc1 ZINC000045286292 563184053 /nfs/dbraw/zinc/18/40/53/563184053.db2.gz ZPMZCKCYSSFZPN-UHFFFAOYSA-N -1 0 462.461 5.480 1 30 JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000045286992 563184144 /nfs/dbraw/zinc/18/41/44/563184144.db2.gz WHDKOWNIOGJXHK-PTRAYGLTSA-N -1 0 470.694 7.039 1 30 JKEFRM Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C#N)ccc2CCC(=O)[O-])c1 ZINC000045369954 563193611 /nfs/dbraw/zinc/19/36/11/563193611.db2.gz LMHJZQZWNNKCMM-NDEPHWFRSA-N -1 0 498.623 6.289 1 30 JKEFRM N#Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)[O-])ccc1F ZINC000045388801 563194851 /nfs/dbraw/zinc/19/48/51/563194851.db2.gz AQQWBHSNYSMRRV-UHFFFAOYSA-N -1 0 464.468 5.906 1 30 JKEFRM CCc1ccccc1/N=C1\S/C(=C\c2cccc(OCC(=O)[O-])c2)C(=O)N1c1ccccc1CC ZINC000049113921 563202743 /nfs/dbraw/zinc/20/27/43/563202743.db2.gz KTTRQVZRWTZTFM-HZPABMAHSA-N -1 0 486.593 6.083 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C/C(=N/O)C[C@]43C)[C@@H]2C1 ZINC000049125412 563202964 /nfs/dbraw/zinc/20/29/64/563202964.db2.gz DGISRSDXKSEZSN-FXVARTTMSA-N -1 0 469.710 7.703 1 30 in-vivo JKEFRM Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)N2c2cccc(C)c2)cc1 ZINC000049126022 563203015 /nfs/dbraw/zinc/20/30/15/563203015.db2.gz HVRBZRXCEFUVSF-QNQJOHRQSA-N -1 0 494.572 7.070 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)OCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049723333 563203230 /nfs/dbraw/zinc/20/32/30/563203230.db2.gz FVZASDTYRVWUBO-NRFANRHFSA-N -1 0 495.594 5.337 1 30 JKEFRM CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)C(=O)C1 ZINC000049783750 563203620 /nfs/dbraw/zinc/20/36/20/563203620.db2.gz DYJABSVGNFGWQE-UHFFFAOYSA-N -1 0 470.658 5.375 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1cccc(C)c1)C2=O ZINC000049785587 563203811 /nfs/dbraw/zinc/20/38/11/563203811.db2.gz SGQRTMLIRRRZOJ-UHFFFAOYSA-N -1 0 493.692 7.963 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1ccccc1C)C2=O ZINC000049785586 563203821 /nfs/dbraw/zinc/20/38/21/563203821.db2.gz KEZIIEYIQPKMAO-UHFFFAOYSA-N -1 0 493.692 7.963 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1ccccc1)C2=O ZINC000049785490 563203825 /nfs/dbraw/zinc/20/38/25/563203825.db2.gz OBFNEZPGJGVGGN-UHFFFAOYSA-N -1 0 479.665 7.655 1 30 JKEFRM CCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)[O-])ccc32)cc1 ZINC000049793931 563204012 /nfs/dbraw/zinc/20/40/12/563204012.db2.gz MJINEZHCABYDLF-UHFFFAOYSA-N -1 0 451.563 6.117 1 30 JKEFRM C=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)[O-])[C@H]12 ZINC000049867508 563204452 /nfs/dbraw/zinc/20/44/52/563204452.db2.gz BBMSARKIPIKXRC-NKSPNDFDSA-N -1 0 496.732 7.747 1 30 JKEFRM CCCCCCCCOc1cc(O)c(C2=N[C@@](C)(C(=O)[O-])CS2)cc1OCCCCCCCC ZINC000049881488 563204545 /nfs/dbraw/zinc/20/45/45/563204545.db2.gz AANHYCLKSJAZFO-HHHXNRCGSA-N -1 0 493.710 7.208 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3cncnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000053150590 563205022 /nfs/dbraw/zinc/20/50/22/563205022.db2.gz RRUQGFXGTISDCE-SANMLTNESA-N -1 0 470.635 5.411 1 30 JKEFRM CCCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)cc1 ZINC000053230740 563205289 /nfs/dbraw/zinc/20/52/89/563205289.db2.gz MAHOPDUPWGZCEN-HOFKKMOUSA-N -1 0 488.713 6.623 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4[C@@](C)(CO)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000059585766 563209121 /nfs/dbraw/zinc/20/91/21/563209121.db2.gz WMGIVNDVJFWFEU-ROUXZGEUSA-N -1 0 498.704 5.717 1 30 JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100782546 571837664 /nfs/dbraw/zinc/83/76/64/571837664.db2.gz LEDUTIHVUWXGHW-GEEFQYCGSA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]43C)[C@@H]2[C@@]1(C)O ZINC000100782543 571837694 /nfs/dbraw/zinc/83/76/94/571837694.db2.gz LEDUTIHVUWXGHW-FIFULGHASA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM CC1(C)CC[C@]2(C(=O)[O-])[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000100783943 571840938 /nfs/dbraw/zinc/84/09/38/571840938.db2.gz DFSIQVYXMRYQGI-FVPWHPQWSA-N -1 0 468.678 6.189 1 30 endogenous,in-man JKEFRM C=C1CC[C@H]([C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 ZINC000100784289 571841595 /nfs/dbraw/zinc/84/15/95/571841595.db2.gz OOAOETHJYYAVCC-TXNSOISKSA-N -1 0 472.622 5.718 1 30 endogenous,in-man JKEFRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937479 571850234 /nfs/dbraw/zinc/85/02/34/571850234.db2.gz SLWJVQQNDGLXTK-CXURXHIDSA-N -1 0 470.694 6.124 1 30 endogenous,in-man JKEFRM C=C1CC[C@H]([C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12 ZINC000014584612 574413506 /nfs/dbraw/zinc/41/35/06/574413506.db2.gz OOAOETHJYYAVCC-XYAGCMGWSA-N -1 0 472.622 5.718 1 30 endogenous,in-man JKEFRM C[C@@]12C[C@H]3O[C@@H]1C[C@]1(C)C(=CC(=O)[C@@H]4[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]14C)[C@@H]2C[C@@]3(C)C(=O)[O-] ZINC000095619182 574417067 /nfs/dbraw/zinc/41/70/67/574417067.db2.gz NGWKGSCSHDHHAJ-YKTGRIJCSA-N -1 0 484.677 5.400 1 30 endogenous,in-man JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccoc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000100829769 581092489 /nfs/dbraw/zinc/09/24/89/581092489.db2.gz MQPPCPQKQLANLW-AREMUKBSSA-N -1 0 458.620 6.214 1 30 JKEFRM C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@H](C)[C@H]4CC=C(C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000095915080 291552399 /nfs/dbraw/zinc/55/23/99/291552399.db2.gz LAFMWTPWGPBCDE-SVMARLOJSA-N -1 0 468.678 7.255 1 30 biogenic,in-vitro JKEFRM C=C1CC[C@@H]2[C@@](C)(COC(=O)/C=C/c3ccc(O)cc3)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)[O-] ZINC000035802036 291554375 /nfs/dbraw/zinc/55/43/75/291554375.db2.gz YCHBREPSJXLSOJ-HAFCEMPDSA-N -1 0 468.634 6.619 1 30 biogenic,in-vitro JKEFRM C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=O)[O-])CC[C@]21C ZINC000095912313 291555258 /nfs/dbraw/zinc/55/52/58/291555258.db2.gz RDOIACMZJPLQIZ-WOPQNJKHSA-N -1 0 456.667 5.590 1 30 biogenic,in-vitro JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000059586426 291568566 /nfs/dbraw/zinc/56/85/66/291568566.db2.gz QMHCWDVPABYZMC-BSFYVEDMSA-N -1 0 470.694 6.413 1 30 biogenic,in-vitro JKEFRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@](C)(CC(=O)[O-])[C@H](C(C)(C)C=O)CC[C@]43C)[C@@H]2[C@H]1C ZINC000095918592 291598372 /nfs/dbraw/zinc/59/83/72/291598372.db2.gz CNGWRHCWQIHNMP-IPQOMUISSA-N -1 0 456.711 7.544 1 30 biogenic,in-vitro JKEFRM CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000082032691 560046297 /nfs/dbraw/zinc/04/62/97/560046297.db2.gz QGWDYPREORDRIT-ITWRFIEPSA-N -1 0 468.678 6.621 1 30 biogenic,in-vitro JKEFRM CC[C@@H]1C[C@@H]2CC[C@H]1Cc1cc(cc3ccccc31)Cc1cc(cc(OC)c1O)C=CC([O-])=CC2=O ZINC000103529774 560050986 /nfs/dbraw/zinc/05/09/86/560050986.db2.gz LJIIBXDXIGEHIJ-AVNVMNSPSA-N -1 0 482.620 6.685 1 30 biogenic,in-vitro JKEFRM CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@](C)(C=O)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000095911955 560055063 /nfs/dbraw/zinc/05/50/63/560055063.db2.gz PSVUXINTOJTBOI-ICCBAENZSA-N -1 0 470.694 6.413 1 30 biogenic,in-vitro JKEFRM C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O ZINC000095910788 560057716 /nfs/dbraw/zinc/05/77/16/560057716.db2.gz BKYNLFQUTAXJLL-HJMBSZTHSA-N -1 0 470.694 6.701 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\C[C@H](CCC[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O)CCC(C)C ZINC000085505960 560074614 /nfs/dbraw/zinc/07/46/14/560074614.db2.gz SIIGHVRVURJMRC-UPXQKEGHSA-N -1 0 472.754 8.456 1 30 biogenic,in-vitro JKEFRM CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(CC=C(C)C)c([O-])c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 ZINC000014585794 560222560 /nfs/dbraw/zinc/22/25/60/560222560.db2.gz SEHURCMYIALHJN-NEUDONKMSA-N -1 0 490.596 6.825 1 30 in-vitro JKEFRM CC/C(C[C@@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\OC(c1ccccc1)c1ccccc1 ZINC000003943707 562930408 /nfs/dbraw/zinc/93/04/08/562930408.db2.gz TWFCJHGHTJJDOC-UCQDIZFZSA-N -1 0 457.570 6.217 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000003948026 562930601 /nfs/dbraw/zinc/93/06/01/562930601.db2.gz LTJMWCDMMKPNCW-UHFFFAOYSA-N -1 0 475.636 5.422 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000013334871 562962058 /nfs/dbraw/zinc/96/20/58/562962058.db2.gz RRLWMWALKOEVJX-HOSBDSGNSA-N -1 0 484.721 6.969 1 30 JKEFRM C[C@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013472970 562966104 /nfs/dbraw/zinc/96/61/04/562966104.db2.gz CKIOTOMZKGPZHH-VAQLEPBLSA-N -1 0 472.610 5.297 1 30 JKEFRM C/C(=N\O[C@H](CCCc1ccc(F)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000013557789 562974012 /nfs/dbraw/zinc/97/40/12/562974012.db2.gz GXQRZNIHLUJYKS-KWAQJPELSA-N -1 0 486.543 6.494 1 30 JKEFRM O=C([O-])c1ccc(/C=N/O[C@@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)cc1 ZINC000013557750 562974039 /nfs/dbraw/zinc/97/40/39/562974039.db2.gz HSQXTOAWTDCEHP-VMCVTNGESA-N -1 0 494.591 7.184 1 30 JKEFRM CC(C)(C[C@@H](O/N=C/C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1 ZINC000013557785 562974046 /nfs/dbraw/zinc/97/40/46/562974046.db2.gz AYIVEODLSCUPAD-WSFYNJOLSA-N -1 0 468.553 6.310 1 30 JKEFRM CC(/C=C/C(=O)[O-])=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557747 562974048 /nfs/dbraw/zinc/97/40/48/562974048.db2.gz DNOUICUEXMCSDS-PYNZEFJLSA-N -1 0 458.558 6.469 1 30 JKEFRM C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1Cl)C1CCCCC1)C(=O)[O-] ZINC000013557889 562974078 /nfs/dbraw/zinc/97/40/78/562974078.db2.gz XZHRGACCVYAWIX-BUSZIJHZSA-N -1 0 466.965 6.566 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1 ZINC000013557826 562974084 /nfs/dbraw/zinc/97/40/84/562974084.db2.gz CUUQJJYHVDRYST-OTUOEDBFSA-N -1 0 450.560 6.098 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC#N ZINC000013558243 562974291 /nfs/dbraw/zinc/97/42/91/562974291.db2.gz SMVXSAIHDAVEOH-AVMMQJPNSA-N -1 0 451.695 7.933 1 30 JKEFRM O=C([O-])c1cc(Br)ccc1N=CC1=NC(c2cccc(OC(F)(F)F)c2)OC1=O ZINC000013588223 562977496 /nfs/dbraw/zinc/97/74/96/562977496.db2.gz PIPUKQBHJMUDGW-LIMNOBDPSA-N -1 0 471.185 5.157 1 30 JKEFRM C[C@H](c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606317 562978729 /nfs/dbraw/zinc/97/87/29/562978729.db2.gz PBJVIYPFDZLCJA-LJQANCHMSA-N -1 0 477.516 7.058 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1C)[C@@H](C(=O)[O-])c1ccccc1C ZINC000013732532 562985422 /nfs/dbraw/zinc/98/54/22/562985422.db2.gz SWCATIMZEVVQBX-MUUNZHRXSA-N -1 0 482.628 6.094 1 30 JKEFRM O=C([O-])CCCCO/N=C(\c1ccc(Br)cc1)[C@H](Cc1ccccc1)n1ccnc1 ZINC000013738910 562986608 /nfs/dbraw/zinc/98/66/08/562986608.db2.gz ROCZUWRISOHFGY-QLZSYIJGSA-N -1 0 470.367 5.105 1 30 JKEFRM C=C(CC[C@H](CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)[O-] ZINC000013862228 563002773 /nfs/dbraw/zinc/00/27/73/563002773.db2.gz HMATYMVCHXWQLT-AMPSASAHSA-N -1 0 459.715 7.637 1 30 JKEFRM Cc1ccsc1CC[C@]1(C(C)C)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C([O-])O1 ZINC000013863271 563003282 /nfs/dbraw/zinc/00/32/82/563003282.db2.gz YZXCNYCDISMEJO-HHHXNRCGSA-N -1 0 488.715 6.991 1 30 JKEFRM CCCCCCCCCCCCS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263805 563005671 /nfs/dbraw/zinc/00/56/71/563005671.db2.gz SQTYAMAJWBEMLU-UHFFFAOYSA-N -1 0 452.705 7.306 1 30 JKEFRM N#Cc1cnc2c(cccc2C(F)(F)F)c1-c1cccc(NCc2ccc(CC(=O)[O-])cc2)c1 ZINC000014972525 563009839 /nfs/dbraw/zinc/00/98/39/563009839.db2.gz YNYIBKWUFCUQQY-UHFFFAOYSA-N -1 0 461.443 6.031 1 30 JKEFRM CC1(C)CC[C@]2(C#N)CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000025983371 563020936 /nfs/dbraw/zinc/02/09/36/563020936.db2.gz QIAYFKIDOJXFCU-POGMBKIOSA-N -1 0 491.672 6.291 1 30 JKEFRM CCOC(=O)c1ccc([O-])c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 ZINC000026027325 563022152 /nfs/dbraw/zinc/02/21/52/563022152.db2.gz NWERBLFJSWRWRS-OQLLNIDSSA-N -1 0 453.494 5.592 1 30 JKEFRM CC(C)(C)c1cc2c(cc1SC1=C([O-])O[C@@](CCc3ccccc3)(c3ccccc3)CC1=O)CCC2 ZINC000026168327 563023134 /nfs/dbraw/zinc/02/31/34/563023134.db2.gz XWXHMEOOZHJJMY-JGCGQSQUSA-N -1 0 498.688 7.810 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3nccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026383179 563026917 /nfs/dbraw/zinc/02/69/17/563026917.db2.gz BAFUFVWPKWEQNY-VWLOTQADSA-N -1 0 475.676 6.078 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@@](CCc3cccnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026389330 563027164 /nfs/dbraw/zinc/02/71/64/563027164.db2.gz YVMQIMWTRLNFPN-MHZLTWQESA-N -1 0 469.647 6.016 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3cncs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026395497 563027400 /nfs/dbraw/zinc/02/74/00/563027400.db2.gz YGYQJZBZPDQUPC-VWLOTQADSA-N -1 0 475.676 6.078 1 30 JKEFRM CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[N-]S(C)(=O)=O)cc3OC)c2c1 ZINC000026488632 563028416 /nfs/dbraw/zinc/02/84/16/563028416.db2.gz HRUKMIPBNQHSEH-GOSISDBHSA-N -1 0 499.633 5.117 1 30 JKEFRM CCCC[C@@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OCCCC#N)c2c1 ZINC000026497921 563028871 /nfs/dbraw/zinc/02/88/71/563028871.db2.gz CXSSOMTWJNLVKR-HXUWFJFHSA-N -1 0 475.589 6.225 1 30 JKEFRM N#Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])ccc1Sc1nc2ccccc2s1 ZINC000026568676 563029813 /nfs/dbraw/zinc/02/98/13/563029813.db2.gz VSYDNERTVIQHIS-UHFFFAOYSA-N -1 0 472.378 6.584 1 30 JKEFRM N#Cc1cc(Sc2nc3ccccc3s2)ccc1NC(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000026568776 563029860 /nfs/dbraw/zinc/02/98/60/563029860.db2.gz DJZXQHHJDRODAL-UHFFFAOYSA-N -1 0 472.378 6.584 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)C(=O)C[C@H](O)[C@@]4(C)C(=O)[O-])C(C)C ZINC000027103678 563040151 /nfs/dbraw/zinc/04/01/51/563040151.db2.gz DFBCVZCHRMESFM-IPRKTUQPSA-N -1 0 484.721 6.659 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1CO ZINC000027195069 563041177 /nfs/dbraw/zinc/04/11/77/563041177.db2.gz RAPWSXXUUAQIRW-SANMLTNESA-N -1 0 456.604 5.691 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1CO ZINC000027195075 563041202 /nfs/dbraw/zinc/04/12/02/563041202.db2.gz RAPWSXXUUAQIRW-AREMUKBSSA-N -1 0 456.604 5.691 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(c3ccccc3)CC2=O)c1 ZINC000027195897 563041236 /nfs/dbraw/zinc/04/12/36/563041236.db2.gz PUGDUVZBIJDZBY-PMERELPUSA-N -1 0 487.665 7.212 1 30 JKEFRM CC(C)c1ccc(C(C)C)c(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 ZINC000027202006 563041431 /nfs/dbraw/zinc/04/14/31/563041431.db2.gz CDCMPWHEJPBOOP-WJOKGBTCSA-N -1 0 486.677 8.270 1 30 JKEFRM CC/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027203230 563041554 /nfs/dbraw/zinc/04/15/54/563041554.db2.gz QMIRYAIGBBPWGB-JJMKSGPCSA-N -1 0 474.582 5.457 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccc(O)cc3)CC2=O)c1 ZINC000027206781 563041714 /nfs/dbraw/zinc/04/17/14/563041714.db2.gz WQSRPCPBCRQMIT-SSEXGKCCSA-N -1 0 488.649 7.335 1 30 JKEFRM CCc1cccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)c1 ZINC000027526699 563045714 /nfs/dbraw/zinc/04/57/14/563045714.db2.gz DEAUFVYVOWJPGJ-NRFANRHFSA-N -1 0 457.514 5.559 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1O ZINC000027991645 563054014 /nfs/dbraw/zinc/05/40/14/563054014.db2.gz HNYPMHGDHSKVDL-MHZLTWQESA-N -1 0 454.632 6.834 1 30 JKEFRM COc1ccc(C(=O)/C(Cc2cccc3ccccc32)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000028101397 563056074 /nfs/dbraw/zinc/05/60/74/563056074.db2.gz AQOCTSUNFMASEP-PNHLSOANSA-N -1 0 466.489 5.541 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 ZINC000028107824 563056304 /nfs/dbraw/zinc/05/63/04/563056304.db2.gz ILTQYWVUOPDTOL-FOFVFGKESA-N -1 0 470.694 6.413 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000028107830 563056308 /nfs/dbraw/zinc/05/63/08/563056308.db2.gz ILTQYWVUOPDTOL-JJZYGCMTSA-N -1 0 470.694 6.413 1 30 JKEFRM CCCCC(C)=CC=C(C)C(=O)c1c([O-])cc([C@H](C)Cc2ccc(NC(=O)OC)cc2)oc1=O ZINC000028397067 563063857 /nfs/dbraw/zinc/06/38/57/563063857.db2.gz ABXAONHTLXVCQW-XIASVHCJSA-N -1 0 467.562 6.135 1 30 JKEFRM Cc1c([N-]S(=O)(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028569467 563070476 /nfs/dbraw/zinc/07/04/76/563070476.db2.gz VEFTXSASUDPXTQ-UHFFFAOYSA-N -1 0 495.564 5.851 1 30 JKEFRM C/C(=N\OCC1CC1)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702569 563074675 /nfs/dbraw/zinc/07/46/75/563074675.db2.gz GGYGEWKZGRFPEZ-FOBKEZNCSA-N -1 0 462.546 5.317 1 30 JKEFRM CCCCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702565 563074699 /nfs/dbraw/zinc/07/46/99/563074699.db2.gz WBPYSIGQTKIARR-PCEWRDAZSA-N -1 0 464.562 5.707 1 30 JKEFRM CCCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028708906 563075909 /nfs/dbraw/zinc/07/59/09/563075909.db2.gz DOUPFIXICDHJBH-UHFFFAOYSA-N -1 0 491.635 7.636 1 30 JKEFRM C[C@]1(O)CC[C@H]2[C@@H]3[C@H](CCCCCCCCCC(=O)[O-])CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000028824543 563081971 /nfs/dbraw/zinc/08/19/71/563081971.db2.gz BSSPMKMXKJHGDJ-IUTKNCLFSA-N -1 0 472.710 7.091 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(CC)C(C)=O)cc1 ZINC000028877045 563084449 /nfs/dbraw/zinc/08/44/49/563084449.db2.gz CTCMEFFRSWHWBA-UHFFFAOYSA-N -1 0 494.679 5.401 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(CC)CC(=O)[O-])c2C#N)cc1 ZINC000028897522 563085789 /nfs/dbraw/zinc/08/57/89/563085789.db2.gz IGUNQZNGHPVGOO-UHFFFAOYSA-N -1 0 469.516 5.889 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)[O-])c2C#N)cc1 ZINC000028897483 563085801 /nfs/dbraw/zinc/08/58/01/563085801.db2.gz MSWUIXJALUVQIS-UHFFFAOYSA-N -1 0 469.516 6.255 1 30 JKEFRM CC/C(=N\Oc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977199 563090260 /nfs/dbraw/zinc/09/02/60/563090260.db2.gz GRKRFYCMRXJWKO-AFUMVMLFSA-N -1 0 474.810 5.813 1 30 JKEFRM O=S(=O)([N-]c1ccc(Cl)cc1/C(=N/Oc1ccc(F)cc1)c1ccccc1)C(F)(F)F ZINC000028977264 563090291 /nfs/dbraw/zinc/09/02/91/563090291.db2.gz WQGASRZNKCHVMC-LGUFXXKBSA-N -1 0 472.847 5.572 1 30 JKEFRM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)Cc3ccccc3)c2c1 ZINC000029041416 563091718 /nfs/dbraw/zinc/09/17/18/563091718.db2.gz OSYRYXTXKLOGCP-UHFFFAOYSA-N -1 0 475.545 5.655 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1N ZINC000029310629 563099725 /nfs/dbraw/zinc/09/97/25/563099725.db2.gz UCRBSVWDZRQGAS-GDLZYMKVSA-N -1 0 495.685 6.951 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000029398185 563102349 /nfs/dbraw/zinc/10/23/49/563102349.db2.gz GWHDHILFRQOENH-PYEHTFMBSA-N -1 0 454.695 7.298 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC#N ZINC000029468853 563104472 /nfs/dbraw/zinc/10/44/72/563104472.db2.gz SMVXSAIHDAVEOH-FXRMYFSISA-N -1 0 451.695 7.933 1 30 JKEFRM COCCOCOc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1C12CC3CC(CC(C3)C1)C2 ZINC000033973452 563111504 /nfs/dbraw/zinc/11/15/04/563111504.db2.gz JSLORBCSMVYNTA-XBXARRHUSA-N -1 0 490.596 5.748 1 30 JKEFRM CC1C(=O)C(=O)C[C@@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O ZINC000034000871 563111697 /nfs/dbraw/zinc/11/16/97/563111697.db2.gz CDOKUYLTAYCBST-BSUJIOFXSA-N -1 0 484.677 6.507 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)[C@@H](C)C(=O)[O-] ZINC000034073458 563112009 /nfs/dbraw/zinc/11/20/09/563112009.db2.gz WTSUWKBKPMVEBO-DLHKESMNSA-N -1 0 454.651 6.397 1 30 JKEFRM COCCOCCOc1cc(OC)c(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc1-c1cccs1 ZINC000034272251 563112880 /nfs/dbraw/zinc/11/28/80/563112880.db2.gz ZPKAVNGZGQPKTO-MDZDMXLPSA-N -1 0 482.554 5.060 1 30 JKEFRM Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@H](C(=O)[O-])c2ccc(-c3ccccc3)cc2)cc1 ZINC000034359426 563113448 /nfs/dbraw/zinc/11/34/48/563113448.db2.gz FKWSTDFHAXMAIN-HKBQPEDESA-N -1 0 497.594 7.322 1 30 JKEFRM CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F ZINC000034717656 563114698 /nfs/dbraw/zinc/11/46/98/563114698.db2.gz VGSJXSLGVQINOL-MHZLTWQESA-N -1 0 490.591 6.644 1 30 investigational JKEFRM O=C([N-]S(=O)(=O)c1ccc(F)cc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 ZINC000034717715 563114796 /nfs/dbraw/zinc/11/47/96/563114796.db2.gz KBPGJFYSJKCCLX-UHFFFAOYSA-N -1 0 476.451 5.541 1 30 JKEFRM CCCCCCCCCCCCCCC[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000034801732 563115635 /nfs/dbraw/zinc/11/56/35/563115635.db2.gz IKZOIIFNGBJACQ-FYYLOGMGSA-N -1 0 454.696 5.836 1 30 JKEFRM CCCc1ccc(C#Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801880 563115778 /nfs/dbraw/zinc/11/57/78/563115778.db2.gz BOVXSDPQKQCWHM-SANMLTNESA-N -1 0 483.589 5.271 1 30 JKEFRM CCCc1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801881 563115795 /nfs/dbraw/zinc/11/57/95/563115795.db2.gz BOVXSDPQKQCWHM-AREMUKBSSA-N -1 0 483.589 5.271 1 30 JKEFRM CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2ccc(Cl)cc2Cl)[n-]1 ZINC000034803577 563116319 /nfs/dbraw/zinc/11/63/19/563116319.db2.gz FNKQYOWWLDKXGX-KTKRTIGZSA-N -1 0 465.509 9.124 1 30 JKEFRM CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc(Cc2ccccc2)cc1)CC(=O)[O-] ZINC000034804750 563116515 /nfs/dbraw/zinc/11/65/15/563116515.db2.gz GNHFIABSJRZERZ-IWXKUNQBSA-N -1 0 453.648 6.246 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(CC(=O)[O-])cc2)cc1 ZINC000036144234 563122716 /nfs/dbraw/zinc/12/27/16/563122716.db2.gz FNWPQGVCVUJKCE-UHFFFAOYSA-N -1 0 456.579 5.860 1 30 JKEFRM C=CCc1cc(Cn2c(CC)nc3c2nc(C)cc3C)cc(Cl)c1O[C@@H](C(=O)[O-])c1ccccc1 ZINC000036175927 563123203 /nfs/dbraw/zinc/12/32/03/563123203.db2.gz BLNGJVAUJVYIMH-AREMUKBSSA-N -1 0 490.003 6.245 1 30 JKEFRM CCCCCCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000036184776 563123766 /nfs/dbraw/zinc/12/37/66/563123766.db2.gz VAHQCKXISVLNMH-UHFFFAOYSA-N -1 0 484.481 5.618 1 30 JKEFRM CCCCCCCC[C@@H](O)c1ccc2ccc(C[S@@](=O)c3cccc(C(=O)[O-])c3)nc2c1 ZINC000036189770 563124119 /nfs/dbraw/zinc/12/41/19/563124119.db2.gz UGRDSYSYFVVOCH-GOXGLGGOSA-N -1 0 453.604 6.025 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4noc(=O)[n-]4)ccc32)cc1 ZINC000036310677 563125667 /nfs/dbraw/zinc/12/56/67/563125667.db2.gz JYJSGIGNRCHKNP-UHFFFAOYSA-N -1 0 461.562 5.536 1 30 JKEFRM CCCCCCCCCCCCCC[C@@H](C)OC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349748 563126586 /nfs/dbraw/zinc/12/65/86/563126586.db2.gz YGFFDGGBXABQNE-RUZDIDTESA-N -1 0 489.741 9.638 1 30 JKEFRM CCCCCCCCCCCCCC[C@H](C)OC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349752 563126621 /nfs/dbraw/zinc/12/66/21/563126621.db2.gz YGFFDGGBXABQNE-VWLOTQADSA-N -1 0 489.741 9.638 1 30 JKEFRM CCCCCCCCCCCC[C@H](C)SC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349761 563126688 /nfs/dbraw/zinc/12/66/88/563126688.db2.gz OHHALAJLLJEUTC-QHCPKHFHSA-N -1 0 477.755 9.575 1 30 JKEFRM CCCCCCCCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000036757771 563130788 /nfs/dbraw/zinc/13/07/88/563130788.db2.gz GTLQCBCRWKXGPA-SANMLTNESA-N -1 0 467.606 6.018 1 30 JKEFRM CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142642 563131425 /nfs/dbraw/zinc/13/14/25/563131425.db2.gz YBNVSQIAVPPCOR-JOCHJYFZSA-N -1 0 465.554 5.094 1 30 JKEFRM CCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142641 563131466 /nfs/dbraw/zinc/13/14/66/563131466.db2.gz YBNVSQIAVPPCOR-QFIPXVFZSA-N -1 0 465.554 5.094 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1N ZINC000038146855 563131784 /nfs/dbraw/zinc/13/17/84/563131784.db2.gz RJBYUADDVILNHI-NDEPHWFRSA-N -1 0 483.674 6.807 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CC[C@@H]3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038147254 563131792 /nfs/dbraw/zinc/13/17/92/563131792.db2.gz QOUWDLUZAPEABX-SIBVEZHUSA-N -1 0 462.652 5.947 1 30 JKEFRM CC(C)(C)c1oc2ccccc2c1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000038148947 563132020 /nfs/dbraw/zinc/13/20/20/563132020.db2.gz DVVNYBYVRSUJIP-HKBQPEDESA-N -1 0 498.644 8.067 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000038151418 563132364 /nfs/dbraw/zinc/13/23/64/563132364.db2.gz XUFKJBCNDZKPJY-RKYSZQOTSA-N -1 0 452.679 7.218 1 30 JKEFRM CCCCCCCCCCCCOc1cccc(C(=O)c2c3ccccc3n(C)c2C(=O)[O-])c1 ZINC000038158700 563132939 /nfs/dbraw/zinc/13/29/39/563132939.db2.gz PPGPJRPUPZGQLM-UHFFFAOYSA-N -1 0 463.618 7.407 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)c3ccc(C)c(CCC(=O)C(C)C)c3CC[C@]12C)C(C)C ZINC000038336242 563133867 /nfs/dbraw/zinc/13/38/67/563133867.db2.gz MFOKWUZMHJXWFI-ZKBPDDLLSA-N -1 0 482.705 6.437 1 30 JKEFRM Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cccc(C#N)c3)ccc2CCC(=O)[O-])c1 ZINC000038660946 563135309 /nfs/dbraw/zinc/13/53/09/563135309.db2.gz KQHUNKWLYGBOGY-MUUNZHRXSA-N -1 0 484.596 6.502 1 30 JKEFRM CC(/C=C/C=C(/C)C(=O)[O-])=C\C=C\C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C ZINC000040391675 563137817 /nfs/dbraw/zinc/13/78/17/563137817.db2.gz IIPLLKSCMYHUOP-HYZJUPRXSA-N -1 0 464.646 6.793 1 30 JKEFRM C#C[C@H](O)/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C/C#CC(=O)[O-] ZINC000040394628 563138779 /nfs/dbraw/zinc/13/87/79/563138779.db2.gz ACNZSZPAYNDIRJ-IAAHHOLNSA-N -1 0 464.690 7.372 1 30 JKEFRM C#C[C@@H](O)/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C/C#CC(=O)[O-] ZINC000040394629 563138808 /nfs/dbraw/zinc/13/88/08/563138808.db2.gz ACNZSZPAYNDIRJ-SCEARLJRSA-N -1 0 464.690 7.372 1 30 JKEFRM C=C(CO)[C@@H]1CC[C@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)(C)O)CC[C@@]21C ZINC000040423592 563142412 /nfs/dbraw/zinc/14/24/12/563142412.db2.gz NFSDEMPRAKPPFK-HCQHQNCXSA-N -1 0 490.725 5.567 1 30 JKEFRM O=S(=O)(c1nc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[n-]1)C(F)(F)C(F)F ZINC000040505901 563145037 /nfs/dbraw/zinc/14/50/37/563145037.db2.gz VWLAYKHCLJSRSE-UHFFFAOYSA-N -1 0 486.796 6.048 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000040565478 563145550 /nfs/dbraw/zinc/14/55/50/563145550.db2.gz YBQNDQPJEDCKNJ-XCHGUVHPSA-N -1 0 483.693 6.882 1 30 JKEFRM C[C@H](CS)C(=O)N[C@@H](CS[C@H](c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)[O-] ZINC000040860586 563149946 /nfs/dbraw/zinc/14/99/46/563149946.db2.gz QIEUSINHLSOINW-PUZWTLIVSA-N -1 0 471.688 5.692 1 30 JKEFRM C=C1[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@](C)(O)[C@H](C)CC[C@]5(C(=O)[O-])CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000040878512 563152615 /nfs/dbraw/zinc/15/26/15/563152615.db2.gz QEONKKKLMZXQFK-UNQBFKOESA-N -1 0 456.667 5.734 1 30 JKEFRM C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C(F)(F)F)c1 ZINC000040893682 563153509 /nfs/dbraw/zinc/15/35/09/563153509.db2.gz JZCYMNRFKOYDOR-UHFFFAOYSA-N -1 0 466.399 5.915 1 30 JKEFRM O=C1C(=O)C(Cc2ccc(OCCOc3cccc4ccccc43)cc2)=C([O-])c2ccccc21 ZINC000040937922 563158441 /nfs/dbraw/zinc/15/84/41/563158441.db2.gz KHESBOVOQRNNIT-UHFFFAOYSA-N -1 0 450.490 5.731 1 30 JKEFRM CO/N=C1/CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C[C@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000040950535 563159390 /nfs/dbraw/zinc/15/93/90/563159390.db2.gz SAJCKHUHILYREB-VMJQRFLMSA-N -1 0 483.737 7.875 1 30 JKEFRM C=C1[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C(=O)[O-])CC[C@]21C ZINC000042891630 563163561 /nfs/dbraw/zinc/16/35/61/563163561.db2.gz RDOIACMZJPLQIZ-FNVOJQHCSA-N -1 0 456.667 5.590 1 30 JKEFRM CCCCCCCCCCCCSC([O-])=NC(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000043273977 563169101 /nfs/dbraw/zinc/16/91/01/563169101.db2.gz PFNZJSAJBBMSHQ-UHFFFAOYSA-N -1 0 465.769 9.509 1 30 JKEFRM CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c(NC(=O)CCCCCCCCC)c1 ZINC000043307427 563169433 /nfs/dbraw/zinc/16/94/33/563169433.db2.gz UOLCFDKZLFPNJS-UHFFFAOYSA-N -1 0 496.714 7.092 1 30 JKEFRM CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])OCCO ZINC000043323509 563169505 /nfs/dbraw/zinc/16/95/05/563169505.db2.gz AYHJODLSWOZBBK-NRFANRHFSA-N -1 0 451.585 5.488 1 30 JKEFRM CCCCCCCCCCOC[C@H](CCC(=O)[O-])NC(=O)C(=O)CCCCCCCCCC ZINC000043361946 563169652 /nfs/dbraw/zinc/16/96/52/563169652.db2.gz KCTJVYVWDZSAEI-DEOSSOPVSA-N -1 0 469.707 6.593 1 30 JKEFRM CCCCCCCCS(=O)(=O)n1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)[O-])cc21 ZINC000043544058 563170373 /nfs/dbraw/zinc/17/03/73/563170373.db2.gz NYSZJLBULGZBBC-INIZCTEOSA-N -1 0 450.000 6.174 1 30 JKEFRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@@H](O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000043569756 563170477 /nfs/dbraw/zinc/17/04/77/563170477.db2.gz YIMHGPSYDOGBPI-SCAHIRPMSA-N -1 0 470.694 6.269 1 30 JKEFRM CCCCCCCCCN(CCOc1ccc(CCC(=O)[O-])cc1)c1nc2ccccc2s1 ZINC000043589878 563170640 /nfs/dbraw/zinc/17/06/40/563170640.db2.gz HLSOTXUUBOPQSM-UHFFFAOYSA-N -1 0 468.663 6.950 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccccc1F)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606115 563170730 /nfs/dbraw/zinc/17/07/30/563170730.db2.gz RACUFYYGLMONGI-NRFANRHFSA-N -1 0 486.653 6.753 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccccc1C)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606119 563170741 /nfs/dbraw/zinc/17/07/41/563170741.db2.gz QMKQWAHBESJUQZ-QHCPKHFHSA-N -1 0 482.690 6.922 1 30 JKEFRM CCCCCCCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000043628109 563170786 /nfs/dbraw/zinc/17/07/86/563170786.db2.gz CWCNDIBNAUIFJR-HSZRJFAPSA-N -1 0 456.579 6.202 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])CCCC ZINC000043649055 563170868 /nfs/dbraw/zinc/17/08/68/563170868.db2.gz JHUUNJDWOGGDMP-QFIPXVFZSA-N -1 0 469.669 6.388 1 30 JKEFRM CCCCCCCCCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(S(=O)(=O)[O-])cc12 ZINC000044018185 563171463 /nfs/dbraw/zinc/17/14/63/563171463.db2.gz FXYJDFVPNFKIMV-UHFFFAOYSA-N -1 0 490.065 7.222 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@@H](F)[P@@](=O)([O-])O ZINC000044018205 563171517 /nfs/dbraw/zinc/17/15/17/563171517.db2.gz YRZFDGAGYVFBGZ-KSDPHVGKSA-N -1 0 452.544 5.791 1 30 JKEFRM CN(C)c1ccc(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)[nH]c(=O)c2C#N)cc1 ZINC000045286446 563184070 /nfs/dbraw/zinc/18/40/70/563184070.db2.gz HCIZHRADFXIIRC-UHFFFAOYSA-N -1 0 475.504 5.538 1 30 JKEFRM O=C(NCCCCCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1O ZINC000045350862 563191745 /nfs/dbraw/zinc/19/17/45/563191745.db2.gz GPSMLBVXSMDRGK-YDZHTSKRSA-N -1 0 498.215 5.032 1 30 JKEFRM Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C#N)cc3)ccc2CCC(=O)[O-])c1 ZINC000045366973 563193229 /nfs/dbraw/zinc/19/32/29/563193229.db2.gz XWKSWMRPJUAMIZ-GDLZYMKVSA-N -1 0 498.623 6.289 1 30 JKEFRM COc1cc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c([O-])c1C[NH+]1CCCCC1 ZINC000045391252 563195097 /nfs/dbraw/zinc/19/50/97/563195097.db2.gz MYGIOVRZEHOPRQ-MDZDMXLPSA-N -1 0 460.368 5.054 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)OCCCO[P@@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000049695044 563203193 /nfs/dbraw/zinc/20/31/93/563203193.db2.gz VUXNYHHUFOTRRK-IRLDBZIGSA-N -1 0 495.594 5.335 1 30 JKEFRM CCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049775060 563203511 /nfs/dbraw/zinc/20/35/11/563203511.db2.gz QTROUJIBFDFRNX-COOPMVRXSA-N -1 0 460.014 7.102 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1ccccc1F)C2=O ZINC000049793217 563203958 /nfs/dbraw/zinc/20/39/58/563203958.db2.gz XFCPOJWWVGQNNN-UHFFFAOYSA-N -1 0 497.655 7.794 1 30 JKEFRM CCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)[O-])cc2)c1-c1ccccc1 ZINC000049877789 563204504 /nfs/dbraw/zinc/20/45/04/563204504.db2.gz MDXJZLUZXYPXEJ-LTGZKZEYSA-N -1 0 494.631 9.006 1 30 in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@@H](O)[C@H](O)[C@]43C)[C@@H]12 ZINC000049881404 563204553 /nfs/dbraw/zinc/20/45/53/563204553.db2.gz HTDGWWZJUPQEKW-QCIXETKKSA-N -1 0 488.709 5.031 1 30 JKEFRM CC1C(=O)C(=NO)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000053276596 563205535 /nfs/dbraw/zinc/20/55/35/563205535.db2.gz TTWPKNPRMGVGJO-QZLVDJLTSA-N -1 0 465.634 6.959 1 30 JKEFRM CCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)[O-])c(SCc2ccccc2)n1 ZINC000053298624 563205721 /nfs/dbraw/zinc/20/57/21/563205721.db2.gz UKBQVAKIOQFUCV-UHFFFAOYSA-N -1 0 495.714 7.532 1 30 JKEFRM Cc1cc([O-])c(C(=O)/C=C/c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)/C=C/c1ccccc1 ZINC000053313830 563205856 /nfs/dbraw/zinc/20/58/56/563205856.db2.gz VTBUYWWMJOAKDI-KLCVKJMQSA-N -1 0 478.975 7.813 1 30 JKEFRM N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccc(F)cc2)cc1C(F)(F)F ZINC000058576236 563207695 /nfs/dbraw/zinc/20/76/95/563207695.db2.gz BMBFPKVAYHPCPO-QFIPXVFZSA-N -1 0 453.395 5.770 1 30 JKEFRM N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])c(OC(F)(F)F)c3)C[C@@H]2C2CCCC2)cc1Cl ZINC000058655386 563208620 /nfs/dbraw/zinc/20/86/20/563208620.db2.gz BJTSLAMDXQEZJY-HXUWFJFHSA-N -1 0 477.870 5.982 1 30 JKEFRM CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C([O-])C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000013406138 571700704 /nfs/dbraw/zinc/70/07/04/571700704.db2.gz KPPHPIMYCLGAER-UHFFFAOYSA-N -1 0 468.678 7.573 1 30 endogenous,in-man JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095619509 571798360 /nfs/dbraw/zinc/79/83/60/571798360.db2.gz RSYAFUAKPCXDDM-PYSPWJEMSA-N -1 0 454.695 7.010 1 30 endogenous,in-man JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@@]1(C)O ZINC000100782551 571837579 /nfs/dbraw/zinc/83/75/79/571837579.db2.gz LEDUTIHVUWXGHW-MNPFMXSZSA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)[O-])C[C@@]45O)[C@@]3(C)CC[C@H]12 ZINC000100783670 571840282 /nfs/dbraw/zinc/84/02/82/571840282.db2.gz FCVHQYZUEPQNJU-OWZWDWAOSA-N -1 0 486.693 5.528 1 30 endogenous,in-man JKEFRM C=C1CC[C@H]([C@@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 ZINC000100784290 571841676 /nfs/dbraw/zinc/84/16/76/571841676.db2.gz OOAOETHJYYAVCC-JCMXEXDNSA-N -1 0 472.622 5.718 1 30 endogenous,in-man JKEFRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937401 571849206 /nfs/dbraw/zinc/84/92/06/571849206.db2.gz QGJZLNKBHJESQX-JSXGZDSGSA-N -1 0 456.711 7.090 1 30 endogenous,in-man JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccco3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000100889108 581092475 /nfs/dbraw/zinc/09/24/75/581092475.db2.gz JNNICCXZYOQLJV-AREMUKBSSA-N -1 0 458.620 6.214 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4[C@@H](CC[C@H](O)C4(C)C)C3=CC[C@]12C)C(C)C ZINC000095099090 290672342 /nfs/dbraw/zinc/67/23/42/290672342.db2.gz LIVBXKAVLWBDCR-PDYCUTJYSA-N -1 0 470.694 6.147 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c(=O)cc(-c3ccc(O)cc3OC)oc12 ZINC000033832981 291553368 /nfs/dbraw/zinc/55/33/68/291553368.db2.gz ZAIBANKMNGFRNX-MRXNPFEDSA-N -1 0 468.546 5.174 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@@H](C)[C@@H]3CC=C(C)C(=O)O3)CC[C@@]21C ZINC000070454348 291553413 /nfs/dbraw/zinc/55/34/13/291553413.db2.gz RRSQKAFYPICCAZ-QTIQDSLHSA-N -1 0 468.678 6.944 1 30 biogenic,in-vitro JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000032302201 291554755 /nfs/dbraw/zinc/55/47/55/291554755.db2.gz GNUFXZJKHUYVFB-HIABBIIJSA-N -1 0 486.693 5.097 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\C[C@H](CCC[C@H](CC(=O)[O-])CC1(c2ccccc2)CCCC1)CCC(C)C ZINC000085506045 291576969 /nfs/dbraw/zinc/57/69/69/291576969.db2.gz PQVJBPGQGOKSBS-GIQBLHQDSA-N -1 0 482.793 10.119 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@@H](O)[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000095919206 560054651 /nfs/dbraw/zinc/05/46/51/560054651.db2.gz IVWHYNKOPOPMJS-JRSNXUSJSA-N -1 0 490.725 5.731 1 30 biogenic,in-vitro JKEFRM CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)[O-])[C@H]5CC[C@@]4(C)CC3=CC(=O)[C@@H]12 ZINC000095914107 560056131 /nfs/dbraw/zinc/05/61/31/560056131.db2.gz PZUQEBIOBVCCSP-MHCYXKFCSA-N -1 0 486.693 5.383 1 30 biogenic,in-vitro JKEFRM COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCC1CCCCC1)C([O-])=CC(=O)CC2 ZINC000085631607 560067802 /nfs/dbraw/zinc/06/78/02/560067802.db2.gz MGXRNCQLNSQOER-IGKIAQTJSA-N -1 0 472.625 6.377 1 30 biogenic,in-vitro JKEFRM CC1C(=O)C(=O)C=C2[C@H]3CC[C@@]4(C)[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000085508701 560074172 /nfs/dbraw/zinc/07/41/72/560074172.db2.gz GWXSHQWMMUKHDX-HEYOGPHHSA-N -1 0 454.651 6.858 1 30 biogenic,in-vitro JKEFRM O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1 ZINC000013194577 560213690 /nfs/dbraw/zinc/21/36/90/560213690.db2.gz PDDRNBYLNRVKJE-QFIPXVFZSA-N -1 0 482.319 5.403 1 30 in-vitro JKEFRM Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C ZINC000013194886 560213780 /nfs/dbraw/zinc/21/37/80/560213780.db2.gz BCVUJQWONQBDJX-HSZRJFAPSA-N -1 0 461.539 5.083 1 30 in-vitro JKEFRM CC(C)=CCC/C(C)=C/Cc1c([O-])c(C(=O)/C=C/c2ccc(O)cc2)c2c(c1O)C=CC(C)(C)O2 ZINC000014585787 560222506 /nfs/dbraw/zinc/22/25/06/560222506.db2.gz UQKMLMDVZLCOFZ-FSQSZTKOSA-N -1 0 474.597 7.119 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@@]1(C)[C@@H]([C@@H](C)CC/C=C(/C)C(=O)OC)CC[C@@]21C ZINC000014693803 571720919 /nfs/dbraw/zinc/72/09/19/571720919.db2.gz IVXMRCQSVUIHRC-JSGRVTRRSA-N -1 0 484.721 7.582 1 30 endogenous,in-man JKEFRM C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@@]1(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)OC)CC[C@@]21C ZINC000014693801 571720955 /nfs/dbraw/zinc/72/09/55/571720955.db2.gz IVXMRCQSVUIHRC-DFYQCKKMSA-N -1 0 484.721 7.582 1 30 endogenous,in-man JKEFRM N#Cc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000003625551 562927421 /nfs/dbraw/zinc/92/74/21/562927421.db2.gz KTMNMQVRGVRWAC-QFIPXVFZSA-N -1 0 453.325 5.203 1 30 JKEFRM CCC/C(C[C@@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\OC(c1ccccc1)c1ccccc1 ZINC000003915649 562929784 /nfs/dbraw/zinc/92/97/84/562929784.db2.gz XNRBBSJYERPMMB-KVTAASGQSA-N -1 0 471.597 6.607 1 30 in-vivo JKEFRM CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000006716421 562938089 /nfs/dbraw/zinc/93/80/89/562938089.db2.gz AEPKPMSGHMLCAO-UHFFFAOYSA-N -1 0 477.608 7.246 1 30 JKEFRM CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000006716419 562938098 /nfs/dbraw/zinc/93/80/98/562938098.db2.gz TXTLKECAXTYXJV-UHFFFAOYSA-N -1 0 463.581 6.856 1 30 JKEFRM CCCc1c(O)c(/C(CC)=N/O)ccc1OCCCSc1ccc(CC(=O)[O-])cc1Cl ZINC000012358259 562959616 /nfs/dbraw/zinc/95/96/16/562959616.db2.gz JLVVAYSKHQLKES-NCELDCMTSA-N -1 0 465.999 5.775 1 30 JKEFRM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000013151869 562961873 /nfs/dbraw/zinc/96/18/73/562961873.db2.gz QTVFNUICLHWCHG-NRFANRHFSA-N -1 0 490.386 5.155 3 30 JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@@]21C ZINC000013545524 562973181 /nfs/dbraw/zinc/97/31/81/562973181.db2.gz QGWDYPREORDRIT-USVMQXLUSA-N -1 0 468.678 6.621 3 30 JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@@]21C ZINC000013545526 562973185 /nfs/dbraw/zinc/97/31/85/562973185.db2.gz QGWDYPREORDRIT-GGXILNHGSA-N -1 0 468.678 6.621 3 30 JKEFRM COc1ccc([C@H](O/N=C(\C)C(=O)[O-])c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 ZINC000013557791 562974009 /nfs/dbraw/zinc/97/40/09/562974009.db2.gz MNILOKVTRKSCCG-GBCYJOOSSA-N -1 0 456.498 5.389 1 30 JKEFRM C/C(=N\O[C@H](c1ccc(OCc2ccc3cc(F)ccc3n2)cc1)C1CCCCC1)C(=O)[O-] ZINC000013557809 562974010 /nfs/dbraw/zinc/97/40/10/562974010.db2.gz FHGXKPJSRSTNBW-BUSZIJHZSA-N -1 0 450.510 6.051 1 30 JKEFRM CC(C)(C[C@H](O/N=C/C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccccc1 ZINC000013557786 562974042 /nfs/dbraw/zinc/97/40/42/562974042.db2.gz AYIVEODLSCUPAD-UVKUDMKVSA-N -1 0 468.553 6.310 1 30 JKEFRM C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3)C(=O)[O-] ZINC000013557778 562974056 /nfs/dbraw/zinc/97/40/56/562974056.db2.gz UDLGWRNZMFEOSH-SCWDPTOXSA-N -1 0 484.596 6.404 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1cc2cc(OCc3ccc4ccccc4n3)ccc2o1)C1CCCCC1 ZINC000013557906 562974088 /nfs/dbraw/zinc/97/40/88/562974088.db2.gz HXOWRJYYWWPLFS-CNVWFTDCSA-N -1 0 458.514 6.268 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)c2ccccc21)C1CCCCC1 ZINC000013557894 562974097 /nfs/dbraw/zinc/97/40/97/562974097.db2.gz YQPRRQPEUKBNFN-GPTKXHSTSA-N -1 0 468.553 6.675 1 30 JKEFRM CC(C)c1ccc(-c2csc(COc3ccc([C@@H](O/N=C/C(=O)[O-])C4CCCCC4)cc3)n2)cc1 ZINC000013557829 562974100 /nfs/dbraw/zinc/97/41/00/562974100.db2.gz UTFRKCHZGFOPGF-ZZYREXKBSA-N -1 0 492.641 7.221 1 30 JKEFRM N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@@H](C(=O)[O-])c1ccccc1C(F)(F)F ZINC000013558037 562974135 /nfs/dbraw/zinc/97/41/35/562974135.db2.gz HRPHGGDUHPKFGM-JOCHJYFZSA-N -1 0 471.387 5.089 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1)C1CCCCC1 ZINC000013557908 562974193 /nfs/dbraw/zinc/97/41/93/562974193.db2.gz XUDDYEODDHSOML-SQROEYPTSA-N -1 0 494.591 7.189 1 30 JKEFRM C=CC[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013583039 562976067 /nfs/dbraw/zinc/97/60/67/562976067.db2.gz AACDNRIQRJRWIQ-YSDWTVKESA-N -1 0 484.681 5.201 1 30 JKEFRM C[C@@H](c1ccc2oc(-c3ccccc3)cc2c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606318 562978725 /nfs/dbraw/zinc/97/87/25/562978725.db2.gz PBJVIYPFDZLCJA-IBGZPJMESA-N -1 0 477.516 7.058 1 30 JKEFRM CCCC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1 ZINC000013739787 562986679 /nfs/dbraw/zinc/98/66/79/562986679.db2.gz DUZDSXCNJMHMMB-UHFFFAOYSA-N -1 0 490.629 5.771 1 30 JKEFRM C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] ZINC000013758405 562988975 /nfs/dbraw/zinc/98/89/75/562988975.db2.gz LFQQIVJDNINBGI-GKRYNVPLSA-N -1 0 485.580 5.064 1 30 JKEFRM CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761697 562990143 /nfs/dbraw/zinc/99/01/43/562990143.db2.gz ULRNZWUMNJXISM-QFIPXVFZSA-N -1 0 492.597 5.219 1 30 JKEFRM C=C(CC[C@@H](CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)[O-] ZINC000013862229 563002759 /nfs/dbraw/zinc/00/27/59/563002759.db2.gz HMATYMVCHXWQLT-YWCVZRNKSA-N -1 0 459.715 7.637 1 30 JKEFRM CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F ZINC000014262259 563005688 /nfs/dbraw/zinc/00/56/88/563005688.db2.gz BZPYOMQCTNFFHL-UHFFFAOYSA-N -1 0 476.564 6.254 1 30 JKEFRM CCCCCCCCCCCCOS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014261854 563005708 /nfs/dbraw/zinc/00/57/08/563005708.db2.gz AACIOBUVHVAPJZ-UHFFFAOYSA-N -1 0 468.704 7.237 1 30 JKEFRM CCCCCCCC[C@H](O)c1ccc2ccc(C[S@@](=O)c3cccc(C(=O)[O-])c3)cc2c1 ZINC000014262642 563005724 /nfs/dbraw/zinc/00/57/24/563005724.db2.gz RQBONLARAWKKIT-IEWVHIKDSA-N -1 0 452.616 6.630 1 30 JKEFRM O=C(CCCCCCCCCCCCCCc1ccc2c(c1)OCO2)C1=C([O-])[C@H](O)CCC1=O ZINC000014718782 563006288 /nfs/dbraw/zinc/00/62/88/563006288.db2.gz OLYYHIDILNPHGN-XMMPIXPASA-N -1 0 472.622 6.134 1 30 JKEFRM N#Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)[O-])cc3)cc2)cc1 ZINC000014974417 563010202 /nfs/dbraw/zinc/01/02/02/563010202.db2.gz FIXXEIAIMXXMQZ-DNQXCXABSA-N -1 0 453.498 5.553 1 30 JKEFRM CC1(C)CC[C@]2(C#N)CC[C@]3(C)[C@@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000025983354 563020950 /nfs/dbraw/zinc/02/09/50/563020950.db2.gz QIAYFKIDOJXFCU-GRAIZLMWSA-N -1 0 491.672 6.291 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026380721 563026641 /nfs/dbraw/zinc/02/66/41/563026641.db2.gz JJORTIMBPCPJQS-SANMLTNESA-N -1 0 474.688 6.683 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026393405 563027282 /nfs/dbraw/zinc/02/72/82/563027282.db2.gz OKUPGFDLSGBQRZ-NDEPHWFRSA-N -1 0 483.674 6.203 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3cccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026398180 563027503 /nfs/dbraw/zinc/02/75/03/563027503.db2.gz NRSLUZRAZJCLGA-AREMUKBSSA-N -1 0 474.688 6.683 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000027198566 563041255 /nfs/dbraw/zinc/04/12/55/563041255.db2.gz XGPBCSMJXRCFSG-MUUNZHRXSA-N -1 0 484.658 6.327 1 30 JKEFRM C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1cccc(-c2ccccc2)c1 ZINC000027208466 563041843 /nfs/dbraw/zinc/04/18/43/563041843.db2.gz YNCLTBZLTCIELL-WVWWYIFQSA-N -1 0 460.555 5.067 1 30 JKEFRM C/C(=N\OCCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027212034 563042125 /nfs/dbraw/zinc/04/21/25/563042125.db2.gz RTWUMNZQXDWRGR-CSLYNHGHSA-N -1 0 474.582 5.457 1 30 JKEFRM CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)c(F)c1 ZINC000027304988 563042404 /nfs/dbraw/zinc/04/24/04/563042404.db2.gz MZSQZSRVZPZOLK-UHFFFAOYSA-N -1 0 487.500 5.474 1 30 JKEFRM C=C(C)C[C@H](NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1ccccc1N1CCCCC1 ZINC000027564535 563047047 /nfs/dbraw/zinc/04/70/47/563047047.db2.gz ANBDSWDMWLLWAK-QHCPKHFHSA-N -1 0 450.579 5.140 1 30 JKEFRM O=C([O-])CO/N=C(\CCCc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000027719412 563050172 /nfs/dbraw/zinc/05/01/72/563050172.db2.gz LHLYBINMELAITI-KDJFERLWSA-N -1 0 454.526 5.642 1 30 JKEFRM O=C([O-])C1CCC(=NO[C@@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)CC1 ZINC000027843531 563051686 /nfs/dbraw/zinc/05/16/86/563051686.db2.gz ADULNGOVQXYXNT-HOINCLMKSA-N -1 0 486.612 7.083 1 30 JKEFRM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 ZINC000028256462 563059198 /nfs/dbraw/zinc/05/91/98/563059198.db2.gz QHBPJZLFILXURM-SHJVSMSRSA-N -1 0 492.612 6.487 1 30 JKEFRM CCCC/C(C)=C/C=C(\C)C(=O)c1c([O-])cc([C@H](C)Cc2cccc(NC(=O)OC)c2)oc1=O ZINC000028374145 563062628 /nfs/dbraw/zinc/06/26/28/563062628.db2.gz BGLUGQYSSKZLMR-QFGRYDHGSA-N -1 0 467.562 6.135 1 30 JKEFRM C/C(=N\OCCF)[C@@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702652 563074694 /nfs/dbraw/zinc/07/46/94/563074694.db2.gz JOEZILCXUGREHZ-IIPRTONHSA-N -1 0 472.488 5.016 1 30 JKEFRM CCCCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702567 563074695 /nfs/dbraw/zinc/07/46/95/563074695.db2.gz WBPYSIGQTKIARR-IEIKYZJLSA-N -1 0 464.562 5.707 1 30 JKEFRM CCO/N=C(\CC)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702579 563074704 /nfs/dbraw/zinc/07/47/04/563074704.db2.gz GJLDQOIJTGQIJG-AKRNDRGTSA-N -1 0 450.535 5.317 1 30 JKEFRM CCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702645 563074708 /nfs/dbraw/zinc/07/47/08/563074708.db2.gz BOUVSJWKRSSLFE-MGZHSMRGSA-N -1 0 454.498 5.066 1 30 JKEFRM C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@H](CCCc1ccoc1)COS(=O)(=O)[O-] ZINC000028703137 563074883 /nfs/dbraw/zinc/07/48/83/563074883.db2.gz GECWLGFHCIMZFT-UWMZSFRMSA-N -1 0 452.657 6.617 1 30 JKEFRM N#Cc1c(=O)[n-]c(-c2cc(Br)ccc2O)cc1-c1cc(-c2ccccc2)ccc1Cl ZINC000028821569 563080769 /nfs/dbraw/zinc/08/07/69/563080769.db2.gz MLWSADJBOPYABB-UHFFFAOYSA-N -1 0 477.745 6.369 1 30 JKEFRM Cc1cc(OC/C=C\[C@H](C#Cc2ccccc2)c2cnc3ccccc3c2)ccc1OCC(=O)[O-] ZINC000028823293 563081512 /nfs/dbraw/zinc/08/15/12/563081512.db2.gz HPUWYJPKESVYFE-LZCXRCMXSA-N -1 0 463.533 5.777 1 30 JKEFRM Cc1cc2cc([C@@H](C#Cc3ccc(F)cc3)/C=C\COc3ccc(OCC(=O)[O-])c(C)c3)ccc2o1 ZINC000028823291 563081523 /nfs/dbraw/zinc/08/15/23/563081523.db2.gz RGZNWICQQCVNCS-GYLQWBMOSA-N -1 0 484.523 6.423 1 30 JKEFRM Cc1cc2cc([C@H](C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)[O-])c(C)c3)ccc2o1 ZINC000028823288 563081560 /nfs/dbraw/zinc/08/15/60/563081560.db2.gz GZCUEFCZRAEUJI-XSAUMEDDSA-N -1 0 486.589 6.653 1 30 JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000028863322 563083476 /nfs/dbraw/zinc/08/34/76/563083476.db2.gz QGWDYPREORDRIT-ZNNLTUAPSA-N -1 0 468.678 6.621 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](CC)C(=O)[O-])c2C#N)cc1 ZINC000028897563 563085773 /nfs/dbraw/zinc/08/57/73/563085773.db2.gz CYYGJEUXNUKLNE-QHCPKHFHSA-N -1 0 469.516 6.253 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](CC)C(=O)[O-])c2C#N)cc1 ZINC000028897567 563085793 /nfs/dbraw/zinc/08/57/93/563085793.db2.gz CYYGJEUXNUKLNE-HSZRJFAPSA-N -1 0 469.516 6.253 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897558 563085808 /nfs/dbraw/zinc/08/58/08/563085808.db2.gz SXFYSRMCZRZBKE-MRXNPFEDSA-N -1 0 455.489 5.863 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(C)CC(=O)[O-])c2C#N)cc1 ZINC000028897517 563085825 /nfs/dbraw/zinc/08/58/25/563085825.db2.gz VMVYQMLYTWPIEP-UHFFFAOYSA-N -1 0 455.489 5.499 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)[O-])c2C#N)c(C)c1 ZINC000028897745 563085876 /nfs/dbraw/zinc/08/58/76/563085876.db2.gz XATXRHADIZNQEX-QGZVFWFLSA-N -1 0 469.516 6.172 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3c(C)cccc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897681 563085895 /nfs/dbraw/zinc/08/58/95/563085895.db2.gz OHBKFBUYFLGXKA-GOSISDBHSA-N -1 0 451.526 6.033 1 30 JKEFRM C/C(=N\OCc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977168 563090243 /nfs/dbraw/zinc/09/02/43/563090243.db2.gz VQCOSKDHZMRJMM-KIBLKLHPSA-N -1 0 474.810 5.561 1 30 JKEFRM CC/C(=N\OCc1ccc(Cl)cc1Cl)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977113 563090262 /nfs/dbraw/zinc/09/02/62/563090262.db2.gz MVKDOIPRWAZYDZ-BUVRLJJBSA-N -1 0 489.730 6.239 1 30 JKEFRM CC/C(=N\OCc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977173 563090268 /nfs/dbraw/zinc/09/02/68/563090268.db2.gz ISTCMVJNQPXMII-CVKSISIWSA-N -1 0 488.837 5.951 1 30 JKEFRM CC/C(=N\Oc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977210 563090274 /nfs/dbraw/zinc/09/02/74/563090274.db2.gz UXBHNSVBJZWDNJ-AFUMVMLFSA-N -1 0 474.810 5.813 1 30 JKEFRM O=S(=O)([N-]c1ccc(Cl)cc1/C=N/OCc1ccc(Cl)c(Cl)c1)C(F)(F)F ZINC000028977162 563090275 /nfs/dbraw/zinc/09/02/75/563090275.db2.gz XLZPKNJPZVRVRY-QPJQQBGISA-N -1 0 461.676 5.459 1 30 JKEFRM CC/C(=N\OCc1cccc(Cl)c1Cl)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977117 563090277 /nfs/dbraw/zinc/09/02/77/563090277.db2.gz RMGAIEWOBNRCJF-ZVHZXABRSA-N -1 0 489.730 6.239 1 30 JKEFRM O=S(=O)([N-]c1ccc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl)C(F)(F)F ZINC000028977157 563090279 /nfs/dbraw/zinc/09/02/79/563090279.db2.gz IAXCYXRTSTZJMM-QPJQQBGISA-N -1 0 461.676 5.459 1 30 JKEFRM CC/C(=N\Oc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977204 563090289 /nfs/dbraw/zinc/09/02/89/563090289.db2.gz DAGGTBWFSDKEAR-OEAKJJBVSA-N -1 0 475.703 6.101 1 30 JKEFRM CC(C)(C)c1cc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc(C(C)(C)C)c1O ZINC000029038271 563090666 /nfs/dbraw/zinc/09/06/66/563090666.db2.gz XTJSREQMJIUFPW-FUJSRFIVSA-N -1 0 481.618 5.300 1 30 JKEFRM C=CC[C@]1(O)CC/C(C)=C\CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)c2ccc(cc2C(=O)[O-])C1 ZINC000029412198 563103391 /nfs/dbraw/zinc/10/33/91/563103391.db2.gz YENPUEYHRDEXGM-XIZNSRHLSA-N -1 0 494.760 8.717 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC=O ZINC000029474104 563104838 /nfs/dbraw/zinc/10/48/38/563104838.db2.gz UIXBNDKLTVLPTH-VTCIZZQUSA-N -1 0 454.695 7.464 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC#N ZINC000029481774 563105345 /nfs/dbraw/zinc/10/53/45/563105345.db2.gz SXPZSMMJUUHTBE-VTCIZZQUSA-N -1 0 451.695 7.788 1 30 JKEFRM C#C[C@@H](O)/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C\C#CC(=O)[O-] ZINC000033955772 563111402 /nfs/dbraw/zinc/11/14/02/563111402.db2.gz ACNZSZPAYNDIRJ-ORPZITIBSA-N -1 0 464.690 7.372 1 30 JKEFRM Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)[O-])c2cccc(-c3ccccc3)c2)cc1 ZINC000034313758 563113130 /nfs/dbraw/zinc/11/31/30/563113130.db2.gz PWCJRVHHEVIVSL-WJOKGBTCSA-N -1 0 497.594 7.322 1 30 JKEFRM CCCCCCCCCCCCCCC[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000034801799 563115724 /nfs/dbraw/zinc/11/57/24/563115724.db2.gz YNYAHGDBURIHAM-FTJBHMTQSA-N -1 0 488.713 6.032 1 30 JKEFRM CCCCc1ccc(C#Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801858 563115767 /nfs/dbraw/zinc/11/57/67/563115767.db2.gz NJXYRSYNXFYWJX-MHZLTWQESA-N -1 0 497.616 5.661 1 30 JKEFRM CCCCc1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801859 563115777 /nfs/dbraw/zinc/11/57/77/563115777.db2.gz NJXYRSYNXFYWJX-HHHXNRCGSA-N -1 0 497.616 5.661 1 30 JKEFRM CC(C)c1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801845 563115798 /nfs/dbraw/zinc/11/57/98/563115798.db2.gz MIBJKVVEWJVVMR-AREMUKBSSA-N -1 0 483.589 5.441 1 30 JKEFRM COc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=C(Sc3nccn3C)C(=O)O2)cc1Cl ZINC000035013170 563118282 /nfs/dbraw/zinc/11/82/82/563118282.db2.gz RMEICGNYNBRCCH-QHCPKHFHSA-N -1 0 462.999 5.453 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 ZINC000035862893 563120935 /nfs/dbraw/zinc/12/09/35/563120935.db2.gz FIADIPXEFYWJQV-SYNJDHFQSA-N -1 0 470.694 6.269 1 30 JKEFRM N#Cc1cnc(C(=O)Nc2ccc(C3CCN(c4ccccn4)CC3)cc2C2=CCCCC2)[n-]1 ZINC000035986190 563121754 /nfs/dbraw/zinc/12/17/54/563121754.db2.gz DJXBOGHWDLVTJM-UHFFFAOYSA-N -1 0 452.562 5.270 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(OCC(=O)[O-])c2)cc1 ZINC000036144265 563122838 /nfs/dbraw/zinc/12/28/38/563122838.db2.gz WALVZJTXULUNEF-UHFFFAOYSA-N -1 0 472.578 5.696 1 30 JKEFRM C[C@@H](NC(=O)C1([N-]C(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F ZINC000036161692 563123166 /nfs/dbraw/zinc/12/31/66/563123166.db2.gz ODPQRCPMNOFSHO-SNVBAGLBSA-N -1 0 480.355 5.039 1 30 JKEFRM C=CCc1cc(Cn2c(CC)nc3c2nc(C)cc3C)cc(Cl)c1O[C@H](C(=O)[O-])c1ccccc1 ZINC000036175923 563123194 /nfs/dbraw/zinc/12/31/94/563123194.db2.gz BLNGJVAUJVYIMH-SANMLTNESA-N -1 0 490.003 6.245 1 30 JKEFRM CCCCCCCC[C@@H](O)c1ccc2ccc(C[S@](=O)c3cccc(C(=O)[O-])c3)nc2c1 ZINC000036189772 563124135 /nfs/dbraw/zinc/12/41/35/563124135.db2.gz UGRDSYSYFVVOCH-NLGDKJDOSA-N -1 0 453.604 6.025 1 30 JKEFRM CCCCCCCOC1=C(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000036248039 563124990 /nfs/dbraw/zinc/12/49/90/563124990.db2.gz AREOVFJGKBDFOX-RUZDIDTESA-N -1 0 468.546 6.119 1 30 JKEFRM CCCCCCCCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000036757770 563130738 /nfs/dbraw/zinc/13/07/38/563130738.db2.gz GTLQCBCRWKXGPA-AREMUKBSSA-N -1 0 467.606 6.018 1 30 JKEFRM CCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142604 563131347 /nfs/dbraw/zinc/13/13/47/563131347.db2.gz WZLAUXKXTLNMDW-OFYULWLWSA-N -1 0 461.566 5.267 1 30 JKEFRM CCCCCCCCCCCCN1[C@@H](CC(=O)[O-])c2cc(C(F)(F)F)ccc2S1(=O)=O ZINC000038143048 563131534 /nfs/dbraw/zinc/13/15/34/563131534.db2.gz VIDDYFSFWDYDCF-IBGZPJMESA-N -1 0 463.562 6.146 3 30 JKEFRM CCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142650 563131446 /nfs/dbraw/zinc/13/14/46/563131446.db2.gz FOXMBBUVVFEBAX-XGAHLHMBSA-N -1 0 475.593 5.657 1 30 JKEFRM CCC[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C([O-])O1 ZINC000038146853 563131706 /nfs/dbraw/zinc/13/17/06/563131706.db2.gz LNNZEGVDYSPGLV-HHHXNRCGSA-N -1 0 469.647 6.561 1 30 JKEFRM CC(C)(C)c1oc2ccccc2c1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000038148946 563131977 /nfs/dbraw/zinc/13/19/77/563131977.db2.gz DVVNYBYVRSUJIP-WJOKGBTCSA-N -1 0 498.644 8.067 1 30 JKEFRM CCCCCCCCCCOc1ccc(CCC(=O)c2c3ccccc3n(C)c2C(=O)[O-])cc1 ZINC000038158689 563132904 /nfs/dbraw/zinc/13/29/04/563132904.db2.gz SXMNQZQTSJJWRD-UHFFFAOYSA-N -1 0 463.618 7.212 1 30 JKEFRM Cc1cc(CCC(=O)[O-])ccc1-c1noc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)n1 ZINC000038157803 563132932 /nfs/dbraw/zinc/13/29/32/563132932.db2.gz HTJYQFNFGMOXCX-UHFFFAOYSA-N -1 0 499.367 5.473 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc(C)c2)cc1 ZINC000038455240 563134518 /nfs/dbraw/zinc/13/45/18/563134518.db2.gz FTQCYFZKKZBBDO-UHFFFAOYSA-N -1 0 489.663 5.586 1 30 JKEFRM CC(C)=CCC/C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc(O)c3c(=O)c21 ZINC000040379354 563137224 /nfs/dbraw/zinc/13/72/24/563137224.db2.gz FZFFGBOPCQADGY-MZVPZLGGSA-N -1 0 464.558 6.363 1 30 biogenic,in-vitro JKEFRM C=CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)[O-])c(C)c1 ZINC000040392616 563137982 /nfs/dbraw/zinc/13/79/82/563137982.db2.gz DZHZNVPNJXPNRR-UHFFFAOYSA-N -1 0 489.616 5.514 1 30 JKEFRM C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000040422760 563142008 /nfs/dbraw/zinc/14/20/08/563142008.db2.gz KYVIMLZITXJGDJ-IYCLCXJYSA-N -1 0 454.695 7.774 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000040752865 563147715 /nfs/dbraw/zinc/14/77/15/563147715.db2.gz WXZMJXNGGUJSIL-AJNNAGPSSA-N -1 0 477.689 6.967 1 30 JKEFRM C[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS(=O)(=O)[O-] ZINC000040836229 563149010 /nfs/dbraw/zinc/14/90/10/563149010.db2.gz HXZXVJCOLAWFQO-LSYVANFTSA-N -1 0 466.640 5.796 1 30 JKEFRM CC(C)=CCC/C(C)=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1[O-] ZINC000040846789 563149251 /nfs/dbraw/zinc/14/92/51/563149251.db2.gz YSAADTLTARDXMX-PUMZSIOPSA-N -1 0 460.614 7.443 1 30 JKEFRM C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-])COC(=O)/C=C/c1ccc(O)cc1 ZINC000040878990 563152773 /nfs/dbraw/zinc/15/27/73/563152773.db2.gz YKTQNXNBVRMYNF-YVMHTMGASA-N -1 0 486.520 5.151 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000040918662 563156364 /nfs/dbraw/zinc/15/63/64/563156364.db2.gz IEKMEVXMHYPYPV-DJEZTIHDSA-N -1 0 474.726 6.761 1 30 JKEFRM CC1(C)/C(=N\O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000040949283 563159141 /nfs/dbraw/zinc/15/91/41/563159141.db2.gz RLZCOBFZPKISJW-MELGGVAUSA-N -1 0 469.710 7.703 1 30 in-vivo JKEFRM C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)CC(C)(C)O)CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000042888377 563163380 /nfs/dbraw/zinc/16/33/80/563163380.db2.gz RUOXENRTLGLVCZ-HGFRCQJKSA-N -1 0 472.710 6.969 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]43C)[C@@H]12 ZINC000042890116 563163471 /nfs/dbraw/zinc/16/34/71/563163471.db2.gz OGHASOKEWMNIBI-AEBAHWROSA-N -1 0 488.709 5.031 1 30 JKEFRM CCCCCCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(CC(=O)[O-])c2C ZINC000043062218 563165846 /nfs/dbraw/zinc/16/58/46/563165846.db2.gz BQBHQZQVDVOCFX-UHFFFAOYSA-N -1 0 472.714 7.199 1 30 JKEFRM CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)[N-]S(C)(=O)=O)n2C1 ZINC000043067812 563166168 /nfs/dbraw/zinc/16/61/68/563166168.db2.gz OBULYSFMYVVXPN-UHFFFAOYSA-N -1 0 456.995 5.516 1 30 JKEFRM CCCCCCCC/C=C\CCCCCCCc1cc(=O)n(-c2c(Cl)cccc2Cl)[n-]1 ZINC000043322404 563169513 /nfs/dbraw/zinc/16/95/13/563169513.db2.gz AZZGCYDHUNRJRA-KTKRTIGZSA-N -1 0 465.509 9.124 1 30 JKEFRM CCCCCCCC(=O)SC[C@H](CO[P@@](=O)([O-])OC)SC(=O)CCCCCCC ZINC000043379719 563169714 /nfs/dbraw/zinc/16/97/14/563169714.db2.gz ZWMHBNQOVDELRO-SFHVURJKSA-N -1 0 470.634 6.359 1 30 JKEFRM CCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000043379710 563169718 /nfs/dbraw/zinc/16/97/18/563169718.db2.gz IGRWBUVRXMDHEG-FTDHVZPQSA-N -1 0 463.684 7.137 1 30 JKEFRM CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OCCCC ZINC000043408966 563169796 /nfs/dbraw/zinc/16/97/96/563169796.db2.gz VLJVZGCEIWNZDJ-HSZRJFAPSA-N -1 0 463.640 7.296 1 30 JKEFRM CCCCCCCc1ccc(C/C=C\[C@@H](Sc2cccc(N)c2)[C@@H](O)CCCC(=O)[O-])cc1 ZINC000043426880 563169963 /nfs/dbraw/zinc/16/99/63/563169963.db2.gz JEAJAHFNSWCQFQ-QALZWDQASA-N -1 0 469.691 6.657 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C[C@@H](F)[P@@](=O)([O-])O)OC ZINC000043481684 563170133 /nfs/dbraw/zinc/17/01/33/563170133.db2.gz KGVHPTQYUKZZPY-DLPCIYJJSA-N -1 0 466.571 6.446 1 30 in-vitro JKEFRM CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043504337 563170197 /nfs/dbraw/zinc/17/01/97/563170197.db2.gz YILRWFWQQYZZBA-UHFFFAOYSA-N -1 0 463.540 7.767 1 30 JKEFRM CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 ZINC000043504278 563170201 /nfs/dbraw/zinc/17/02/01/563170201.db2.gz MLFDXOXPAUGQAE-UHFFFAOYSA-N -1 0 478.460 7.733 1 30 JKEFRM CCCCCCCCc1ccc(OC[C@@H](O)COc2ccc3c(cc(C(=O)[O-])n3C)c2)cc1 ZINC000043617590 563170820 /nfs/dbraw/zinc/17/08/20/563170820.db2.gz LNLNNJGFOLBZAI-JOCHJYFZSA-N -1 0 453.579 5.598 1 30 JKEFRM CCCCCCCCCCCCOS(=O)(=O)[N-]C(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000043676849 563170877 /nfs/dbraw/zinc/17/08/77/563170877.db2.gz ZOKJWSJTBWMXJY-UHFFFAOYSA-N -1 0 485.756 8.122 1 30 JKEFRM CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000043664291 563170914 /nfs/dbraw/zinc/17/09/14/563170914.db2.gz VQSNGGPWFMAUJM-UHFFFAOYSA-N -1 0 474.439 7.511 1 30 JKEFRM CCCCCCCCCCOc1cccc(CCC(=O)c2c3ccccc3n(C)c2C(=O)[O-])c1 ZINC000043860859 563171241 /nfs/dbraw/zinc/17/12/41/563171241.db2.gz WWLZFTGMRWDZKT-UHFFFAOYSA-N -1 0 463.618 7.212 1 30 JKEFRM CCCCCCCCCCCCCC[C@H](CNC(=O)CCCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000044018416 563171461 /nfs/dbraw/zinc/17/14/61/563171461.db2.gz PPSDJPLFORYECV-JOCHJYFZSA-N -1 0 470.695 6.342 1 30 JKEFRM CCCCCCCN(C(=O)Nc1cccc(OC)c1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000044138015 563171775 /nfs/dbraw/zinc/17/17/75/563171775.db2.gz NKNMHORCFVBSHD-HSZRJFAPSA-N -1 0 498.689 6.622 1 30 JKEFRM CCCCCCCN(C(=O)Nc1cccc(OC)c1)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000044138018 563171794 /nfs/dbraw/zinc/17/17/94/563171794.db2.gz NKNMHORCFVBSHD-QHCPKHFHSA-N -1 0 498.689 6.622 1 30 JKEFRM 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@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000044387504 563172386 /nfs/dbraw/zinc/17/23/86/563172386.db2.gz ZXRXQOHNSRCNHE-LTFXOGOQSA-N -1 0 486.693 5.383 1 30 JKEFRM COc1cc(Cn2ccc3cccc(C=CC(=O)[N-]S(=O)(=O)c4cccs4)c32)cc(OC)c1 ZINC000045254150 563182346 /nfs/dbraw/zinc/18/23/46/563182346.db2.gz KKFLMAMECVREGK-CMDGGOBGSA-N -1 0 482.583 5.127 1 30 JKEFRM O=C(C=Cc1cccc2ccn(Cc3ccc(Cl)cc3Cl)c21)[N-]S(=O)(=O)c1cccs1 ZINC000045334582 563189528 /nfs/dbraw/zinc/18/95/28/563189528.db2.gz UQEWWXSQAINMCT-VQHVLOKHSA-N -1 0 491.421 6.417 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)OC ZINC000045384701 563194286 /nfs/dbraw/zinc/19/42/86/563194286.db2.gz QGMNGBBHZJEWEZ-SHNDVQAASA-N -1 0 484.721 7.438 1 30 JKEFRM C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O)C2(C)C ZINC000045386682 563194563 /nfs/dbraw/zinc/19/45/63/563194563.db2.gz IEWHEHWXBLPFER-UWIODJJLSA-N -1 0 454.607 6.213 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C([O-])=S)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049033723 563198264 /nfs/dbraw/zinc/19/82/64/563198264.db2.gz ZHOPRYNLUWJLSR-FZFNOLFKSA-N -1 0 472.779 7.890 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C([O-])=S)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049034125 563198366 /nfs/dbraw/zinc/19/83/66/563198366.db2.gz FXBLCDWPKGNWDQ-SVAFSPIFSA-N -1 0 470.763 8.099 1 30 JKEFRM O=C(/C=C/c1ccc(O)c(-c2cc(C(=O)/C=C/c3ccc(O)cc3)c([O-])cc2O)c1)c1ccccc1 ZINC000049068929 563201050 /nfs/dbraw/zinc/20/10/50/563201050.db2.gz CHGGBRRICHDIJL-UAUIHIKDSA-N -1 0 478.500 5.968 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)OCCCO[P@@](=O)([O-])O[C@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000049678425 563203076 /nfs/dbraw/zinc/20/30/76/563203076.db2.gz VUXNYHHUFOTRRK-IFMALSPDSA-N -1 0 495.594 5.335 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1cccc(F)c1)C2=O ZINC000049783977 563203613 /nfs/dbraw/zinc/20/36/13/563203613.db2.gz SVYPPIHKGJOOMT-UHFFFAOYSA-N -1 0 497.655 7.794 1 30 JKEFRM CCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049785108 563203750 /nfs/dbraw/zinc/20/37/50/563203750.db2.gz FPLMGZMGZIEFFE-GNVQSUKOSA-N -1 0 474.041 7.492 1 30 JKEFRM C=C1C[C@H]2C(=CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)[O-])[C@@H]12 ZINC000049867506 563204434 /nfs/dbraw/zinc/20/44/34/563204434.db2.gz BBMSARKIPIKXRC-CMXVFFOLSA-N -1 0 496.732 7.747 1 30 JKEFRM Cc1cc([O-])c(C(=O)/C=C/c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)/C=C/c1ccc(F)cc1 ZINC000053226433 563205247 /nfs/dbraw/zinc/20/52/47/563205247.db2.gz KOKMFMHSSZBGHK-JYFOCSDGSA-N -1 0 480.510 7.438 1 30 JKEFRM C=C(C)[C@@](CC)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)[O-])OC(C)=O ZINC000058582227 563207795 /nfs/dbraw/zinc/20/77/95/563207795.db2.gz JFWKHVJJUMJZAN-RKDCWTDHSA-N -1 0 494.672 6.456 1 30 JKEFRM CC(C)C[C@@H](C(=O)[O-])c1cc(C#Cc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000059287958 563209020 /nfs/dbraw/zinc/20/90/20/563209020.db2.gz CGWDWQRZMQTWCZ-RUZDIDTESA-N -1 0 472.453 7.265 1 30 JKEFRM CC1(C)CC[C@@]2(C(=O)[O-])[C@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000100783950 571840981 /nfs/dbraw/zinc/84/09/81/571840981.db2.gz DFSIQVYXMRYQGI-AIXCQRCYSA-N -1 0 468.678 6.189 1 30 endogenous,in-man JKEFRM O=C1CC(c2ccccc2)(c2ccccc2)OC([O-])=C1Sc1ccccc1C1CCCCC1 ZINC000101313142 581099020 /nfs/dbraw/zinc/09/90/20/581099020.db2.gz MHKKNAIANUGDRX-UHFFFAOYSA-N -1 0 456.607 7.487 1 30 JKEFRM CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@]5(O)C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000095912069 291570473 /nfs/dbraw/zinc/57/04/73/291570473.db2.gz FCVHQYZUEPQNJU-ZTLBQWMASA-N -1 0 486.693 5.528 1 30 biogenic,in-vitro JKEFRM CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000100043046 291571804 /nfs/dbraw/zinc/57/18/04/291571804.db2.gz MPDGHEJMBKOTSU-KNEBZHNQSA-N -1 0 470.694 6.413 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\CCCCC[C@H](CC1(c2ccccc2)CCCCC1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505924 291576403 /nfs/dbraw/zinc/57/64/03/291576403.db2.gz BWVOVISWNFSMBG-SPEVCABTSA-N -1 0 470.738 8.454 1 30 biogenic,in-vitro JKEFRM CC[C@@H]1CCC(=O)C=C([O-])C=Cc2cc(OC)c(O)c3c2C=Cc2c(cc4ccccc4c2CC1)C3 ZINC000085599659 291583427 /nfs/dbraw/zinc/58/34/27/291583427.db2.gz HUHCXBGTOOBRTO-ZAHGZRRWSA-N -1 0 480.604 6.923 1 30 biogenic,in-vitro JKEFRM CC[C@@H]1CCC(=O)C=C([O-])C=Cc2cc(c(O)c(OC)c2)Cc2cc3ccccc3c(c2)CC1 ZINC000085599661 291583502 /nfs/dbraw/zinc/58/35/02/291583502.db2.gz SHQGFCGUSBQHLW-YPNIWSFNSA-N -1 0 456.582 6.439 1 30 biogenic,in-vitro JKEFRM CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)[O-] ZINC000070454182 560048672 /nfs/dbraw/zinc/04/86/72/560048672.db2.gz HZSPEMFCEKPTSF-UHFFFAOYSA-N -1 0 466.791 10.193 1 30 biogenic,in-vitro JKEFRM CC[C@H]1CCC(=O)C=C([O-])C2=Cc3cc(OC)c(O)c(c3CC2)Cc2cc3ccccc3c(c2)CC1 ZINC000085596478 560063471 /nfs/dbraw/zinc/06/34/71/560063471.db2.gz CVCLCEXSRHBTJV-HXUWFJFHSA-N -1 0 482.620 6.755 1 30 biogenic,in-vitro JKEFRM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)CCC[C@H]1Cc1ccc[nH]1 ZINC000085492956 560075028 /nfs/dbraw/zinc/07/50/28/560075028.db2.gz IGYGDVXWEPFDEU-KIGKJZQMSA-N -1 0 492.721 5.778 1 30 biogenic,in-vitro JKEFRM CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000059586770 560082961 /nfs/dbraw/zinc/08/29/61/560082961.db2.gz MQUFAARYGOUYEV-BORRFFTDSA-N -1 0 486.693 5.383 1 30 biogenic,in-vitro JKEFRM CC1C(=O)C(=O)C[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C=O ZINC000033830075 560088904 /nfs/dbraw/zinc/08/89/04/560088904.db2.gz CDOKUYLTAYCBST-VFOUBCKUSA-N -1 0 484.677 6.507 1 30 biogenic,in-vitro JKEFRM CC(C)=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)CCC(C)(C)O3)cc2c1OC(C)(C)C=C2 ZINC000014768164 560225950 /nfs/dbraw/zinc/22/59/50/560225950.db2.gz HVIDBSFBKXOQKK-DHZHZOJOSA-N -1 0 458.598 7.085 1 30 biogenic,in-vitro JKEFRM C/C(=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)[O-] ZINC000003946218 562930446 /nfs/dbraw/zinc/93/04/46/562930446.db2.gz LIOCFGXOSSASLZ-QRGARVHWSA-N -1 0 466.965 6.566 1 30 JKEFRM CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000006716420 562938092 /nfs/dbraw/zinc/93/80/92/562938092.db2.gz ZPTIDFIDKRDHIP-UHFFFAOYSA-N -1 0 481.571 6.995 1 30 JKEFRM O=C([O-])c1cc(Br)ccc1N=CC1=NC(c2ccc(C(F)(F)F)c(F)c2)OC1=O ZINC000012421502 562959994 /nfs/dbraw/zinc/95/99/94/562959994.db2.gz AJOKBYWNTKOOBB-HCBMXOAHSA-N -1 0 473.176 5.416 1 30 JKEFRM COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc54)cc3)[n-]c(=O)c2C#N)cc1 ZINC000013219394 562961945 /nfs/dbraw/zinc/96/19/45/562961945.db2.gz JSFKXKLFFXFGSU-UHFFFAOYSA-N -1 0 478.939 6.534 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000013334875 562962027 /nfs/dbraw/zinc/96/20/27/562962027.db2.gz XADJANKGURNTIA-YEXRKOARSA-N -1 0 486.737 6.761 1 30 JKEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2cc(-c3ccccc3)ccc21 ZINC000013444312 562963970 /nfs/dbraw/zinc/96/39/70/562963970.db2.gz FKTYCPRTBQEJFB-OBDYRVMHSA-N -1 0 484.621 5.223 1 30 JKEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(-c3ccccc3)ccc21 ZINC000013444318 562964001 /nfs/dbraw/zinc/96/40/01/562964001.db2.gz FKTYCPRTBQEJFB-SLQPCKNISA-N -1 0 484.621 5.223 1 30 JKEFRM N#Cc1ccc(Cn2cncc2CNc2ccc(-c3cccc(C(=O)[O-])c3)c(-c3ccccc3)c2)cc1 ZINC000013471843 562965681 /nfs/dbraw/zinc/96/56/81/562965681.db2.gz LANNGAZONSVWID-UHFFFAOYSA-N -1 0 484.559 6.447 1 30 JKEFRM C[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013472968 562966069 /nfs/dbraw/zinc/96/60/69/562966069.db2.gz CKIOTOMZKGPZHH-UFKXBGGNSA-N -1 0 472.610 5.297 1 30 JKEFRM O=C([O-])c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1O ZINC000013473741 562966369 /nfs/dbraw/zinc/96/63/69/562966369.db2.gz MJVADLMEVAQXKX-VEDQWSTJSA-N -1 0 482.517 6.159 1 30 JKEFRM CCCCC(CCCC)[C@@H](O/N=C/C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013557763 562974017 /nfs/dbraw/zinc/97/40/17/562974017.db2.gz GCGDLCMEEISYRP-CZECRJHMSA-N -1 0 462.590 6.939 1 30 JKEFRM CC(/C=C/C(=O)[O-])=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557748 562974023 /nfs/dbraw/zinc/97/40/23/562974023.db2.gz DNOUICUEXMCSDS-VOWNKDEQSA-N -1 0 458.558 6.469 1 30 JKEFRM CCCCC(CCCC)[C@@H](O/N=C(\C)C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013557765 562974034 /nfs/dbraw/zinc/97/40/34/562974034.db2.gz HIYFSMZDGZFVDT-ONWFOFBKSA-N -1 0 476.617 7.329 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3 ZINC000013557775 562974044 /nfs/dbraw/zinc/97/40/44/562974044.db2.gz PBPYECPUGYMAKC-RGVULCLLSA-N -1 0 470.569 6.014 1 30 JKEFRM C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3)C(=O)[O-] ZINC000013557777 562974053 /nfs/dbraw/zinc/97/40/53/562974053.db2.gz UDLGWRNZMFEOSH-DPYLZHAESA-N -1 0 484.596 6.404 1 30 JKEFRM O=C([O-])c1ccc(/C=N/O[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C2CCCCC2)cc1 ZINC000013557749 562974054 /nfs/dbraw/zinc/97/40/54/562974054.db2.gz HSQXTOAWTDCEHP-PLFABGOGSA-N -1 0 494.591 7.184 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1)C1CCCCC1 ZINC000013557892 562974089 /nfs/dbraw/zinc/97/40/89/562974089.db2.gz CVTWTGDDDLTIFP-GPTKXHSTSA-N -1 0 468.553 6.675 1 30 JKEFRM C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)C1CCCCC1)C(=O)[O-] ZINC000013557891 562974095 /nfs/dbraw/zinc/97/40/95/562974095.db2.gz LIOCFGXOSSASLZ-BUSZIJHZSA-N -1 0 466.965 6.566 1 30 JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000013558235 562974277 /nfs/dbraw/zinc/97/42/77/562974277.db2.gz DMKGUHNTHLZRSD-OADIDDRXSA-N -1 0 452.679 7.074 1 30 JKEFRM O=C([O-])c1cc(Br)c(Cl)cc1N=CC1=NC(c2ccc(C(F)(F)F)cc2)OC1=O ZINC000013588216 562977534 /nfs/dbraw/zinc/97/75/34/562977534.db2.gz PECHMJMEGDLELB-HCBMXOAHSA-N -1 0 489.631 5.931 1 30 JKEFRM CC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21 ZINC000013604274 562978617 /nfs/dbraw/zinc/97/86/17/562978617.db2.gz AFXUXZQUPCCJSH-ZZIIXHQDSA-N -1 0 478.614 5.189 1 30 JKEFRM C[C@@H](c1ccc2c(ccc3ccccc32)c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606326 562978738 /nfs/dbraw/zinc/97/87/38/562978738.db2.gz OYHQQAYTUQYLLR-IBGZPJMESA-N -1 0 461.517 6.951 1 30 JKEFRM C[C@H](c1ccc2c(ccc3ccccc32)c1)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606324 562978764 /nfs/dbraw/zinc/97/87/64/562978764.db2.gz OYHQQAYTUQYLLR-LJQANCHMSA-N -1 0 461.517 6.951 1 30 JKEFRM CC(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013635103 562980043 /nfs/dbraw/zinc/98/00/43/562980043.db2.gz IALFUBDCXMVSMN-UAHQCSBISA-N -1 0 488.456 5.325 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1C)[C@H](C(=O)[O-])c1ccccc1C ZINC000013732535 562985436 /nfs/dbraw/zinc/98/54/36/562985436.db2.gz SWCATIMZEVVQBX-NDEPHWFRSA-N -1 0 482.628 6.094 1 30 JKEFRM CC(C)c1cccc(C(C)C)c1NC([O-])=NS(=O)(=O)N(c1ccccc1)c1ccccc1 ZINC000013747423 562988356 /nfs/dbraw/zinc/98/83/56/562988356.db2.gz OMEOWASCUPTXCX-UHFFFAOYSA-N -1 0 451.592 6.342 1 30 JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]2[C@H]1C ZINC000013834883 563001140 /nfs/dbraw/zinc/00/11/40/563001140.db2.gz AFEHIERQDFKNKT-DSBPZZANSA-N -1 0 466.662 6.253 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@H]2C1 ZINC000013834879 563001160 /nfs/dbraw/zinc/00/11/60/563001160.db2.gz OEAKREROURREBP-SCGKILSPSA-N -1 0 466.662 6.397 1 30 JKEFRM C=C(CC[C@H](CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)[O-] ZINC000013862230 563002748 /nfs/dbraw/zinc/00/27/48/563002748.db2.gz HMATYMVCHXWQLT-GIUGSWSZSA-N -1 0 459.715 7.637 1 30 JKEFRM O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1 ZINC000013862418 563002757 /nfs/dbraw/zinc/00/27/57/563002757.db2.gz XHIUPZBXQZTGTG-MUUNZHRXSA-N -1 0 497.572 5.319 1 30 JKEFRM CCCCCCCCC[C@@H]1[C@H](C(=O)[O-])[C@H]1[C@]([NH3+])(CC1c2ccccc2Oc2ccccc21)C(=O)[O-] ZINC000014096678 563005486 /nfs/dbraw/zinc/00/54/86/563005486.db2.gz JHMUTZFKEQDSCJ-IURLTMSJSA-N -1 0 479.617 6.184 1 30 JKEFRM CCCCCCCCCC[C@H](C)OS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014261862 563005679 /nfs/dbraw/zinc/00/56/79/563005679.db2.gz NOEVVTBECLBEFJ-NRFANRHFSA-N -1 0 468.704 7.236 1 30 JKEFRM CCCCCCCCCCCCCS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263813 563005735 /nfs/dbraw/zinc/00/57/35/563005735.db2.gz ASAWOFDUWGCHTE-UHFFFAOYSA-N -1 0 466.732 7.696 1 30 JKEFRM CCCCCCCC[C@H](c1ccccc1)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263824 563005814 /nfs/dbraw/zinc/00/58/14/563005814.db2.gz RIYJULMTPHMTNI-AREMUKBSSA-N -1 0 486.722 7.877 1 30 JKEFRM COc1cc(C(=O)OCC(C)(C)CC2=C([O-])c3ccccc3C(=O)C2=O)c(O)c2ccccc12 ZINC000014686389 563006163 /nfs/dbraw/zinc/00/61/63/563006163.db2.gz GRONZIRZXPXRQT-UHFFFAOYSA-N -1 0 460.482 5.018 1 30 biogenic,in-vitro JKEFRM CC(C)=CCC1=C([O-])c2c(O)c3c(O)cc(C)cc3cc2C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000015215606 563011320 /nfs/dbraw/zinc/01/13/20/563011320.db2.gz JPYKYGKPHWIDPA-UHFFFAOYSA-N -1 0 460.614 7.875 1 30 JKEFRM Cc1ccc(NC(=O)C([O-])=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 ZINC000017214683 563013803 /nfs/dbraw/zinc/01/38/03/563013803.db2.gz FNHZXNAMZYZLPH-JOCHJYFZSA-N -1 0 451.551 5.909 1 30 JKEFRM O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O ZINC000026025187 563022041 /nfs/dbraw/zinc/02/20/41/563022041.db2.gz QNKLTIIDWGBTQS-BLTLMDCKSA-N -1 0 455.897 6.359 1 30 JKEFRM CCC/C(C[C@@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\O[C@H](c1ccccc1)c1cccnc1 ZINC000026025420 563022043 /nfs/dbraw/zinc/02/20/43/563022043.db2.gz UWMJAVLCXSPSNK-DNSXWDJESA-N -1 0 472.585 6.002 1 30 JKEFRM Cc1c2ccccc2sc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026166890 563023116 /nfs/dbraw/zinc/02/31/16/563023116.db2.gz FQOXMRRQBBZVMU-NDEPHWFRSA-N -1 0 472.631 7.547 1 30 JKEFRM Cc1c2ccccc2sc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026166885 563023146 /nfs/dbraw/zinc/02/31/46/563023146.db2.gz FQOXMRRQBBZVMU-MUUNZHRXSA-N -1 0 472.631 7.547 1 30 JKEFRM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]C(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000026381590 563026748 /nfs/dbraw/zinc/02/67/48/563026748.db2.gz OBNGDSYHPHZPES-UHFFFAOYSA-N -1 0 465.836 6.066 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@](CCc3ccccn3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026386073 563027003 /nfs/dbraw/zinc/02/70/03/563027003.db2.gz MYIAPDIIGNMZFH-HHHXNRCGSA-N -1 0 469.647 6.016 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@](CCc3ccncc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026389628 563027196 /nfs/dbraw/zinc/02/71/96/563027196.db2.gz ROXCBTZDQCFRLP-HHHXNRCGSA-N -1 0 469.647 6.016 1 30 JKEFRM Cc1csc(CC[C@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C([O-])O2)n1 ZINC000026389620 563027233 /nfs/dbraw/zinc/02/72/33/563027233.db2.gz BZMYMGFCPFNLMJ-AREMUKBSSA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3cc[nH]n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026394958 563027343 /nfs/dbraw/zinc/02/73/43/563027343.db2.gz DZOVQKLLHGLION-RUZDIDTESA-N -1 0 458.624 5.344 1 30 JKEFRM CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[N-]S(C)(=O)=O)cc3OC)c2c1 ZINC000026488637 563028434 /nfs/dbraw/zinc/02/84/34/563028434.db2.gz HRUKMIPBNQHSEH-SFHVURJKSA-N -1 0 499.633 5.117 1 30 JKEFRM Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])cc1 ZINC000026495808 563028746 /nfs/dbraw/zinc/02/87/46/563028746.db2.gz WLFSVKZPSBSVBG-JWQCQUIFSA-N -1 0 479.667 5.253 1 30 JKEFRM CC[C@@H](C)c1ccccc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000027203719 563041517 /nfs/dbraw/zinc/04/15/17/563041517.db2.gz WKFBSJKDMNTQFJ-PBBNMVCDSA-N -1 0 458.623 7.537 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1O ZINC000027206690 563041703 /nfs/dbraw/zinc/04/17/03/563041703.db2.gz QMNZTYKBBXBKKM-SSEXGKCCSA-N -1 0 488.649 7.335 1 30 JKEFRM C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1cccc(-c2ccccc2)c1 ZINC000027208462 563041877 /nfs/dbraw/zinc/04/18/77/563041877.db2.gz YNCLTBZLTCIELL-USMPFQSLSA-N -1 0 460.555 5.067 1 30 JKEFRM C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccccc1-c1ccccc1 ZINC000027211542 563042049 /nfs/dbraw/zinc/04/20/49/563042049.db2.gz CNCXMJDABCDJPB-WVWWYIFQSA-N -1 0 460.555 5.067 1 30 JKEFRM CC(C)c1ccc(O[C@@](C)(C(=O)[N-]S(=O)(=O)C(F)(F)F)[C@H](C)c2ccc(Cl)cc2)cc1 ZINC000027548941 563045861 /nfs/dbraw/zinc/04/58/61/563045861.db2.gz ZCVPLBOTHLLRCC-JLTOFOAXSA-N -1 0 477.932 6.211 1 30 JKEFRM C/C(=N/O[C@@H](CCc1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)[O-] ZINC000027766712 563051593 /nfs/dbraw/zinc/05/15/93/563051593.db2.gz QAGHWDJXNWKJJB-AGHBZJCRSA-N -1 0 460.574 6.172 1 30 JKEFRM C=CCc1c(OCc2ccc(C(=O)[O-])cc2OC)cc2oc(-c3ccccc3)cc(O)c-2c1=O ZINC000027898843 563053109 /nfs/dbraw/zinc/05/31/09/563053109.db2.gz NVDKXIOCPOPEDB-UHFFFAOYSA-N -1 0 458.466 5.180 1 30 JKEFRM O=C(CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O)c1ccc(-c2ccccc2)cc1 ZINC000027904013 563053432 /nfs/dbraw/zinc/05/34/32/563053432.db2.gz NWWDZPWAHHLRSO-UHFFFAOYSA-N -1 0 495.556 5.350 1 30 JKEFRM CCC[C@]12Cc3cc(OCC(=O)OC(CC)(CC)C(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027988026 563053832 /nfs/dbraw/zinc/05/38/32/563053832.db2.gz OMIWJPWAZONEQN-QHCPKHFHSA-N -1 0 483.388 5.648 1 30 JKEFRM O=C([O-])C[C@@H]1CCCc2c3cc(F)ccc3n(Cc3ccc(OCCCC#Cc4cccnc4)cc3)c21 ZINC000028089072 563055618 /nfs/dbraw/zinc/05/56/18/563055618.db2.gz DOADCIRUVGSBTJ-DEOSSOPVSA-N -1 0 496.582 6.329 1 30 JKEFRM O=C([O-])C[C@H]1CCCc2c3cc(F)ccc3n(Cc3cccc(OCCCC#Cc4cccnc4)c3)c21 ZINC000028113720 563056583 /nfs/dbraw/zinc/05/65/83/563056583.db2.gz VWNGGSJYQAOKAV-XMMPIXPASA-N -1 0 496.582 6.329 1 30 JKEFRM Cc1ccc(S(=O)(=O)N[C@H]2CC/C(=N\OCC3CCCCC3)[C@@H]2C/C=C\CCCC(=O)[O-])cc1 ZINC000028226887 563058121 /nfs/dbraw/zinc/05/81/21/563058121.db2.gz AXHSWOXZHYTWEB-XKIPHLDXSA-N -1 0 490.666 5.206 1 30 JKEFRM C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCC1=CCc2c(OC(C)=O)ccc(OC(C)=O)c2C1 ZINC000028253759 563059140 /nfs/dbraw/zinc/05/91/40/563059140.db2.gz QVTQITKVBODDRD-SHJVSMSRSA-N -1 0 494.628 6.206 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000028525503 563067570 /nfs/dbraw/zinc/06/75/70/563067570.db2.gz PIOVAGORKCSPRM-BGUBZMNPSA-N -1 0 468.678 6.477 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000028654664 563074337 /nfs/dbraw/zinc/07/43/37/563074337.db2.gz DVXFDXIVWQWLIU-DIQRFASRSA-N -1 0 466.706 7.774 1 30 JKEFRM C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)OC ZINC000028654726 563074342 /nfs/dbraw/zinc/07/43/42/563074342.db2.gz BTOTUPNTIAMSIV-AFXNOFHMSA-N -1 0 496.732 7.914 1 30 JKEFRM CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C ZINC000028707426 563075637 /nfs/dbraw/zinc/07/56/37/563075637.db2.gz HQKNXSLBDXDYEF-ZMTCAJFBSA-N -1 0 466.662 6.585 1 30 JKEFRM Cc1cc(OC/C=C\[C@@H](C#Cc2ccccc2)c2cnc3ccccc3c2)ccc1OCC(=O)[O-] ZINC000028823292 563081564 /nfs/dbraw/zinc/08/15/64/563081564.db2.gz HPUWYJPKESVYFE-XOOBZCTMSA-N -1 0 463.533 5.777 1 30 JKEFRM CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000028863321 563083458 /nfs/dbraw/zinc/08/34/58/563083458.db2.gz MPDGHEJMBKOTSU-HUYYSJDFSA-N -1 0 470.694 6.413 1 30 biogenic,in-vitro JKEFRM CO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000028863337 563083467 /nfs/dbraw/zinc/08/34/67/563083467.db2.gz ZVNAOYPTGIUYRO-UBYSEDHPSA-N -1 0 497.720 7.054 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N(C)[C@@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897622 563085757 /nfs/dbraw/zinc/08/57/57/563085757.db2.gz COHAJIOMCQCWQI-KRWDZBQOSA-N -1 0 469.516 5.888 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3cc(F)c(F)cc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897690 563085847 /nfs/dbraw/zinc/08/58/47/563085847.db2.gz SKTCNRCCXNSPSU-OAHLLOKOSA-N -1 0 473.479 6.002 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)c(F)c3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897685 563085849 /nfs/dbraw/zinc/08/58/49/563085849.db2.gz PCLQBJLXAVFJEG-OAHLLOKOSA-N -1 0 473.479 6.002 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1F ZINC000028897716 563085900 /nfs/dbraw/zinc/08/59/00/563085900.db2.gz CYPBPHFOJDBBMD-OAHLLOKOSA-N -1 0 473.479 6.002 1 30 JKEFRM O=S(=O)([N-]c1ccc(Cl)cc1/C(=N/OCC1CCCCC1)c1ccccc1)C(F)(F)F ZINC000028976914 563090224 /nfs/dbraw/zinc/09/02/24/563090224.db2.gz NVLMDPGNGILVFR-LHLOQNFPSA-N -1 0 474.932 5.951 1 30 JKEFRM COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1ccc(SCC(=O)[O-])cc1 ZINC000029310778 563099774 /nfs/dbraw/zinc/09/97/74/563099774.db2.gz JRYUYYMRKLOMFN-FMIVXFBMSA-N -1 0 490.602 6.658 1 30 JKEFRM C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CC#CC([O-])(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393588 563101983 /nfs/dbraw/zinc/10/19/83/563101983.db2.gz YABIUJHNICTUHY-WJFQVCTQSA-N -1 0 480.489 5.233 1 30 JKEFRM COc1cccc(Sc2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC=O)c1 ZINC000029549629 563106206 /nfs/dbraw/zinc/10/62/06/563106206.db2.gz KTTOCKMTBJPGAX-UHFFFAOYSA-N -1 0 488.631 5.454 1 30 JKEFRM C=C1[C@H](C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000034073464 563112010 /nfs/dbraw/zinc/11/20/10/563112010.db2.gz VPMTUSRUIJFRMW-XCYSCKFXSA-N -1 0 454.695 7.010 1 30 in-vivo JKEFRM O=C(C=Cc1ccccc1[S@](=O)c1ccc2ccccc2c1)[N-]S(=O)(=O)c1cccs1 ZINC000034311668 563112986 /nfs/dbraw/zinc/11/29/86/563112986.db2.gz YIGSMQRXKLAAOJ-RYHDWCGISA-N -1 0 467.593 5.427 1 30 JKEFRM C=C1C[C@H]2C(=CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)[O-])[C@@H]12 ZINC000034509432 563113714 /nfs/dbraw/zinc/11/37/14/563113714.db2.gz XDDHMJIDSMQIEG-BCFCAPGXSA-N -1 0 452.679 7.384 1 30 JKEFRM COc1cccc(Cn2c(C(=O)[N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)cc3ccccc32)c1 ZINC000034717735 563114789 /nfs/dbraw/zinc/11/47/89/563114789.db2.gz RTGMIEDNCDDPEX-UHFFFAOYSA-N -1 0 488.487 5.411 1 30 JKEFRM O=C([N-]S(=O)(=O)c1ccc(Cl)s1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 ZINC000034717727 563114799 /nfs/dbraw/zinc/11/47/99/563114799.db2.gz ZRPUUOXOGLOCQT-UHFFFAOYSA-N -1 0 498.935 6.117 1 30 JKEFRM CC(C)c1ccc(C#Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801844 563115793 /nfs/dbraw/zinc/11/57/93/563115793.db2.gz MIBJKVVEWJVVMR-SANMLTNESA-N -1 0 483.589 5.441 1 30 JKEFRM COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3ccccc3)=C([O-])O2)cc1Cl ZINC000035013155 563118244 /nfs/dbraw/zinc/11/82/44/563118244.db2.gz GJUGMDWQEUZCFN-RUZDIDTESA-N -1 0 459.007 6.719 1 30 JKEFRM CCCCCCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)[O-])cc1 ZINC000036144228 563122738 /nfs/dbraw/zinc/12/27/38/563122738.db2.gz UAZOBYLSJYHTSE-UHFFFAOYSA-N -1 0 466.684 6.922 1 30 JKEFRM CCCCCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000036184777 563123792 /nfs/dbraw/zinc/12/37/92/563123792.db2.gz RHLSJKFNBOLRBL-UHFFFAOYSA-N -1 0 470.454 5.228 1 30 JKEFRM CCCCCCCOC1=C(C(=O)[O-])[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 ZINC000036248037 563124980 /nfs/dbraw/zinc/12/49/80/563124980.db2.gz AREOVFJGKBDFOX-VWLOTQADSA-N -1 0 468.546 6.119 1 30 JKEFRM CCCCCCCCCCC(C)(C)COC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349783 563126715 /nfs/dbraw/zinc/12/67/15/563126715.db2.gz RTAWIKRHFIUYRU-UHFFFAOYSA-N -1 0 461.687 8.715 1 30 JKEFRM O=C(Nc1c2ccccc2ccc1C([O-])(C(F)(F)F)C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000038144724 563131648 /nfs/dbraw/zinc/13/16/48/563131648.db2.gz MJCJJBHNXOBZRZ-UHFFFAOYSA-N -1 0 481.314 6.423 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3cscn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038146819 563131714 /nfs/dbraw/zinc/13/17/14/563131714.db2.gz MPCPFKGFYBYJGD-RUZDIDTESA-N -1 0 475.676 6.078 1 30 JKEFRM CCCC[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C([O-])O1 ZINC000038146791 563131717 /nfs/dbraw/zinc/13/17/17/563131717.db2.gz IXNSJPCXAKKNEQ-NDEPHWFRSA-N -1 0 483.674 6.951 1 30 JKEFRM Cc1cc(CCC(=O)[O-])ccc1-c1nnc(-c2ccc(OCCC(F)(F)F)c(C#N)c2)s1 ZINC000038147468 563131813 /nfs/dbraw/zinc/13/18/13/563131813.db2.gz YSUGLFGDXCQUIO-UHFFFAOYSA-N -1 0 461.465 5.401 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CC[C@@H]3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038147253 563131814 /nfs/dbraw/zinc/13/18/14/563131814.db2.gz QOUWDLUZAPEABX-AFMDSPMNSA-N -1 0 462.652 5.947 1 30 JKEFRM CC(C)(C)c1c2ccccc2oc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000038148945 563131987 /nfs/dbraw/zinc/13/19/87/563131987.db2.gz CAZYHKSPHSMBOO-HKBQPEDESA-N -1 0 498.644 8.067 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)C[C@@H](O)[C@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@@H]2C1 ZINC000038256691 563133576 /nfs/dbraw/zinc/13/35/76/563133576.db2.gz NWYZSLIMGFTIHU-RZBIXZALSA-N -1 0 486.693 5.383 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)[O-] ZINC000038970222 563135884 /nfs/dbraw/zinc/13/58/84/563135884.db2.gz TXEJUZMIQVTZHO-FQUXZYTCSA-N -1 0 470.650 5.368 1 30 in-vitro JKEFRM C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/CO)[C@@]1(C)C(=O)[O-] ZINC000040410265 563140563 /nfs/dbraw/zinc/14/05/63/563140563.db2.gz CUJZDYGTVONWHU-OEKAJIIUSA-N -1 0 472.710 6.538 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000040565484 563145586 /nfs/dbraw/zinc/14/55/86/563145586.db2.gz YBQNDQPJEDCKNJ-NDDLFFKMSA-N -1 0 483.693 6.882 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000040752864 563147749 /nfs/dbraw/zinc/14/77/49/563147749.db2.gz WXZMJXNGGUJSIL-LMIQKKRZSA-N -1 0 477.689 6.967 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000040762566 563147813 /nfs/dbraw/zinc/14/78/13/563147813.db2.gz VZRIIPWYZCJJHH-RJDCHJCRSA-N -1 0 485.709 6.674 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000040763323 563147974 /nfs/dbraw/zinc/14/79/74/563147974.db2.gz JXAQIRMTFVLMTK-FTZKUZGISA-N -1 0 469.710 7.703 1 30 JKEFRM COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3Cl)c2)ccc1O ZINC000040873016 563151657 /nfs/dbraw/zinc/15/16/57/563151657.db2.gz XKNJJXXYEJKOGK-VMPITWQZSA-N -1 0 478.353 5.405 1 30 JKEFRM C=C(C[C@H](C)CC/C=C(/C)C(=O)[O-])[C@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]1(C)CC ZINC000040895408 563153807 /nfs/dbraw/zinc/15/38/07/563153807.db2.gz ORYNWQVAPJFNBT-JOFZQSTKSA-N -1 0 454.695 7.486 1 30 JKEFRM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1 ZINC000040916663 563155734 /nfs/dbraw/zinc/15/57/34/563155734.db2.gz YMCAFJIHSRLDLR-HZPABMAHSA-N -1 0 464.546 6.342 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1 ZINC000040934398 563157440 /nfs/dbraw/zinc/15/74/40/563157440.db2.gz JAVKHUMSFXERNK-UHFFFAOYSA-N -1 0 492.663 5.269 1 30 JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)C2=C1C ZINC000040936558 563158018 /nfs/dbraw/zinc/15/80/18/563158018.db2.gz DZVARQVBYAEZFI-JZQYXDLISA-N -1 0 454.695 7.154 1 30 in-vivo JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000040952612 563159935 /nfs/dbraw/zinc/15/99/35/563159935.db2.gz UNVHRXDZICGDOZ-SPSYNVGZSA-N -1 0 498.704 6.761 1 30 JKEFRM N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@@H]5CC(=O)[O-])no2)c1 ZINC000043206581 563168758 /nfs/dbraw/zinc/16/87/58/563168758.db2.gz ODAGRTXRMUHDND-GFCCVEGCSA-N -1 0 468.391 5.160 1 30 in-vivo JKEFRM N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CC[C@H]5CC(=O)[O-])no2)c1 ZINC000043206580 563168787 /nfs/dbraw/zinc/16/87/87/563168787.db2.gz ODAGRTXRMUHDND-LBPRGKRZSA-N -1 0 468.391 5.160 1 30 in-vivo JKEFRM CCCCCCCCCCCC(=O)N[C@@H](CCCCCC)CO[P@@](=O)([O-])OCCCC ZINC000043408963 563169821 /nfs/dbraw/zinc/16/98/21/563169821.db2.gz VLJVZGCEIWNZDJ-QHCPKHFHSA-N -1 0 463.640 7.296 1 30 JKEFRM CCCCCCCCCCCCCCS(=O)([O-])=NC(=O)Nc1c(OC)cc(OC)cc1OC ZINC000043273904 563169111 /nfs/dbraw/zinc/16/91/11/563169111.db2.gz UGJTWTVITVOOLD-UHFFFAOYSA-N -1 0 486.675 6.069 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1c2ccccc2n(C)c1CCC(=O)[O-] ZINC000043300163 563169172 /nfs/dbraw/zinc/16/91/72/563169172.db2.gz UDXNJPKIABOMCI-UHFFFAOYSA-N -1 0 469.710 8.640 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCc1nn[nH]n1 ZINC000043300447 563169320 /nfs/dbraw/zinc/16/93/20/563169320.db2.gz GRZKMAYCHBCEPP-UHFFFAOYSA-N -1 0 478.593 5.434 1 30 JKEFRM C=C1C(=O)C(=C)C(OCC2CCCCC2)C(=O)C1=CC(CCCCCc1cccnc1)C(=O)[O-] ZINC000043328199 563169613 /nfs/dbraw/zinc/16/96/13/563169613.db2.gz WFIMBHKGAOVZLV-XQNSMLJCSA-N -1 0 465.590 5.535 1 30 JKEFRM CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000043379706 563169755 /nfs/dbraw/zinc/16/97/55/563169755.db2.gz IGRWBUVRXMDHEG-UBHUKUGHSA-N -1 0 463.684 7.137 1 30 JKEFRM CCCCCCCCc1sc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1 ZINC000043411587 563169803 /nfs/dbraw/zinc/16/98/03/563169803.db2.gz XAXRDRNCPUESMZ-LBBXHWODSA-N -1 0 490.681 7.180 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C[C@H](F)[P@@](=O)([O-])O)OC ZINC000043481687 563170112 /nfs/dbraw/zinc/17/01/12/563170112.db2.gz KGVHPTQYUKZZPY-MRJFECKCSA-N -1 0 466.571 6.446 1 30 in-vitro JKEFRM CCCCCCCCCC(=O)c1ccc([O-])c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 ZINC000043504157 563170228 /nfs/dbraw/zinc/17/02/28/563170228.db2.gz JALPBSLMIUPEPI-UHFFFAOYSA-N -1 0 450.406 6.952 1 30 JKEFRM CCCCCCCCCCCCCCO[C@H](COCC)COc1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000043562057 563170468 /nfs/dbraw/zinc/17/04/68/563170468.db2.gz MMSFNIWHYXPAGS-RUZDIDTESA-N -1 0 476.658 6.944 1 30 JKEFRM CCCCCCCN(C(=O)Nc1cccc(F)c1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606222 563170731 /nfs/dbraw/zinc/17/07/31/563170731.db2.gz RCYHQVAMWMWOCR-HSZRJFAPSA-N -1 0 486.653 6.753 1 30 JKEFRM CCCCCCCCCCCCCC(=O)NCc1cccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)c1 ZINC000043620341 563170827 /nfs/dbraw/zinc/17/08/27/563170827.db2.gz NCILKDBSVQMVJH-NVQXNPDNSA-N -1 0 474.686 6.233 1 30 JKEFRM CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)cc1 ZINC000043617586 563170841 /nfs/dbraw/zinc/17/08/41/563170841.db2.gz DECPGHIAODEBMS-OFVILXPXSA-N -1 0 460.659 6.555 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])CCCC ZINC000043649058 563170894 /nfs/dbraw/zinc/17/08/94/563170894.db2.gz JHUUNJDWOGGDMP-JOCHJYFZSA-N -1 0 469.669 6.388 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1CC(=O)[O-] ZINC000043833307 563171099 /nfs/dbraw/zinc/17/10/99/563171099.db2.gz OIBMYGFXNHCEDX-UHFFFAOYSA-N -1 0 464.566 5.244 1 30 JKEFRM CCCCCCCCCCCCCC[C@@H](CNC(=O)CCCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000044018414 563171511 /nfs/dbraw/zinc/17/15/11/563171511.db2.gz PPSDJPLFORYECV-QFIPXVFZSA-N -1 0 470.695 6.342 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccccc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000044093844 563171698 /nfs/dbraw/zinc/17/16/98/563171698.db2.gz XCPFEDYAOSPIJB-HSZRJFAPSA-N -1 0 468.663 6.614 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000044201676 563171876 /nfs/dbraw/zinc/17/18/76/563171876.db2.gz UQJAQNVEZDKSNG-UHFFFAOYSA-N -1 0 496.467 6.321 1 30 JKEFRM CCCCCCCCCCCC(=O)NCCc1cc(Br)c([O-])c(Br)c1 ZINC000044387334 563172390 /nfs/dbraw/zinc/17/23/90/563172390.db2.gz JHEQUHZJDSLXLP-UHFFFAOYSA-N -1 0 477.281 6.497 1 30 JKEFRM CSCC[C@@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)[O-] ZINC000045290462 563184852 /nfs/dbraw/zinc/18/48/52/563184852.db2.gz NJFSHYUYVDCQOH-OAHLLOKOSA-N -1 0 469.053 5.377 1 30 JKEFRM O=C(C=Cc1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c21)[N-]S(=O)(=O)c1cccs1 ZINC000045317692 563187618 /nfs/dbraw/zinc/18/76/18/563187618.db2.gz IBOCDXQRWPZNDI-MDZDMXLPSA-N -1 0 490.528 6.129 1 30 JKEFRM C/C(=N\OCCCCO/N=C(/CCC(=O)[O-])c1ccccc1)c1cccc(-c2ccccc2)c1 ZINC000045338535 563190764 /nfs/dbraw/zinc/19/07/64/563190764.db2.gz JEYYIEGZMBGNNH-DNLCAZFRSA-N -1 0 458.558 6.160 1 30 JKEFRM CC(C)C[C@H](NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)[O-])c1ccc(F)cc1 ZINC000045366182 563193092 /nfs/dbraw/zinc/19/30/92/563193092.db2.gz QJALELWCHCKRGI-MHZLTWQESA-N -1 0 488.559 5.811 1 30 JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000049033933 563198310 /nfs/dbraw/zinc/19/83/10/563198310.db2.gz FKUBIEWSGBVADJ-VZBPFLCRSA-N -1 0 456.667 5.736 1 30 JKEFRM O=C(C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)[N-]S(=O)(=O)c1cccs1 ZINC000049067521 563200802 /nfs/dbraw/zinc/20/08/02/563200802.db2.gz WELKDCSOSYGBRH-OUKQBFOZSA-N -1 0 488.590 5.349 1 30 JKEFRM CCCCCCCCCCCCCCCCNc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000049589279 563203058 /nfs/dbraw/zinc/20/30/58/563203058.db2.gz XBCBLZCNMGYMJV-UHFFFAOYSA-N -1 0 480.693 8.530 1 30 JKEFRM CCCCCCCCCCCO/N=C(/c1ccc(Cl)cc1)c1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000049775194 563203538 /nfs/dbraw/zinc/20/35/38/563203538.db2.gz CMIKLUHYLOUCAS-BXVZCJGGSA-N -1 0 488.068 7.882 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)Oc1coc2cc([O-])cc(O)c2c1=O ZINC000049780598 563203584 /nfs/dbraw/zinc/20/35/84/563203584.db2.gz JJZRPYYSAANZLG-UHFFFAOYSA-N -1 0 460.611 7.371 1 30 JKEFRM CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3nc(=O)o[n-]3)cc2)CC1=O ZINC000049784477 563203689 /nfs/dbraw/zinc/20/36/89/563203689.db2.gz FMIXZMMKPCAFER-UHFFFAOYSA-N -1 0 484.685 5.299 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCSC2)cc1 ZINC000049807807 563204275 /nfs/dbraw/zinc/20/42/75/563204275.db2.gz GMUQPDXQQKCKDS-UHFFFAOYSA-N -1 0 496.720 5.539 1 30 JKEFRM COc1ccc(CC[C@@]2(C3CCCC3)CC([O-])=C(Sc3ccc(O)cc3)C(=O)O2)cc1Cl ZINC000049942354 563204749 /nfs/dbraw/zinc/20/47/49/563204749.db2.gz PWOMDIAUSFGIRV-VWLOTQADSA-N -1 0 475.006 6.425 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C3CCCC3)CC2=O)c(C(C)(C)C)cc1N ZINC000052972253 563204916 /nfs/dbraw/zinc/20/49/16/563204916.db2.gz UCRBSVWDZRQGAS-LJAQVGFWSA-N -1 0 495.685 6.951 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)[O-])CCCC3)c2C#N)cc1 ZINC000053014330 563204962 /nfs/dbraw/zinc/20/49/62/563204962.db2.gz APVYAJFJTFKTEH-UHFFFAOYSA-N -1 0 495.554 6.788 1 30 JKEFRM CC[C@@H](C)C(=O)C1=C([O-])C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000013308330 571696543 /nfs/dbraw/zinc/69/65/43/571696543.db2.gz NHAJHKARKKFXMR-XMMPIXPASA-N -1 0 482.705 7.964 1 30 endogenous,in-man JKEFRM CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])[C@@H](O)C[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]12 ZINC000100778030 571826493 /nfs/dbraw/zinc/82/64/93/571826493.db2.gz HFTWTHSIMCSLFQ-HVWRODCSSA-N -1 0 486.693 5.383 1 30 endogenous,in-man JKEFRM CC1(C)CC[C@]2(C(=O)[O-])[C@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000100783948 571840975 /nfs/dbraw/zinc/84/09/75/571840975.db2.gz DFSIQVYXMRYQGI-BFVIOQQKSA-N -1 0 468.678 6.189 1 30 endogenous,in-man JKEFRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937400 571849225 /nfs/dbraw/zinc/84/92/25/571849225.db2.gz QGJZLNKBHJESQX-IQLGPOFESA-N -1 0 456.711 7.090 1 30 endogenous,in-man JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccsc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000100889052 581092481 /nfs/dbraw/zinc/09/24/81/581092481.db2.gz JJORTIMBPCPJQS-AREMUKBSSA-N -1 0 474.688 6.683 1 30 JKEFRM C=C1CC[C@@H]2[C@@](C)(COC(=O)/C=C/c3ccc(O)c(O)c3)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)[O-] ZINC000035850717 291554386 /nfs/dbraw/zinc/55/43/86/291554386.db2.gz OGSUKCAEIRKSMH-NVVSKEKZSA-N -1 0 484.633 6.324 1 30 biogenic,in-vitro JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@]4(C)[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]34C)[C@@H]2C1 ZINC000095910667 291554758 /nfs/dbraw/zinc/55/47/58/291554758.db2.gz VRHWYEVYVMBXBW-NZMIBDOGSA-N -1 0 470.694 6.125 1 30 biogenic,in-vitro JKEFRM CC(C)=CCC1=C([O-])c2c(O)c3c(O)cc(C)cc3cc2C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000100077117 291562582 /nfs/dbraw/zinc/56/25/82/291562582.db2.gz SAZNPNYLSKFIJG-UHFFFAOYSA-N -1 0 460.614 7.718 1 30 biogenic,in-vitro JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000100042996 291566199 /nfs/dbraw/zinc/56/61/99/291566199.db2.gz QGWDYPREORDRIT-ZCHOWPDGSA-N -1 0 468.678 6.621 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\C[C@H](CCCCC)CCC[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505969 291576973 /nfs/dbraw/zinc/57/69/73/291576973.db2.gz BYASYTZXYBHQJI-GHRKTBGOSA-N -1 0 472.754 8.601 1 30 biogenic,in-vitro JKEFRM C[C@H](C=O)CCCCC[C@H](CCC[C@H](/C=C/C(=O)[O-])Cc1cccc(O)c1)Cc1ccc(O)cc1 ZINC000085510481 291595958 /nfs/dbraw/zinc/59/59/58/291595958.db2.gz CJYSUGXMNOZRCH-FNZUCNJESA-N -1 0 480.645 6.712 1 30 biogenic,in-vitro JKEFRM C=C1[C@@H]2CC3=C(CC[C@@H]4C(C)(C)C(=O)CC[C@]34C)[C@]2(C)CC[C@H]1[C@H](C)CC/C=C(/C)C(=O)[O-] ZINC000070454218 560048552 /nfs/dbraw/zinc/04/85/52/560048552.db2.gz KXZSCUWAMZKCDF-CSIDTJNSSA-N -1 0 452.679 7.528 1 30 biogenic,in-vitro JKEFRM CC1C(=O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)[O-])C[C@H]4[C@]3(C)CC[C@]12C ZINC000103558089 560051615 /nfs/dbraw/zinc/05/16/15/560051615.db2.gz GAECCODNECFMOD-MSRONOKSSA-N -1 0 470.694 7.328 1 30 biogenic,in-vitro JKEFRM CCCCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](Cc1ccccc1)C[C@@H]1CC([O-])=CC(=O)O1 ZINC000100406280 560052495 /nfs/dbraw/zinc/05/24/95/560052495.db2.gz VTRUPDHIDYIYGA-IYOUEGCASA-N -1 0 474.682 6.416 1 30 biogenic,in-vitro JKEFRM CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000095098857 560062098 /nfs/dbraw/zinc/06/20/98/560062098.db2.gz MPDGHEJMBKOTSU-CNFDJTFRSA-N -1 0 470.694 6.413 1 30 biogenic,in-vitro JKEFRM C=C(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(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000095099345 560062518 /nfs/dbraw/zinc/06/25/18/560062518.db2.gz YVFUWFRLVWFNLF-XUHVJRSCSA-N -1 0 470.694 5.980 1 30 biogenic,in-vitro JKEFRM CCC[C@H](CO)CC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C=C1[O-] ZINC000085631605 560067921 /nfs/dbraw/zinc/06/79/21/560067921.db2.gz CLJUMXRUCAVRED-KJOQGJGQSA-N -1 0 476.613 5.206 1 30 biogenic,in-vitro JKEFRM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]1(O)CC[C@@H](CCCO)C1 ZINC000085493006 560075018 /nfs/dbraw/zinc/07/50/18/560075018.db2.gz WAWCDOCTICSGHO-SRFJDDQZSA-N -1 0 472.707 5.194 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000034037499 560087705 /nfs/dbraw/zinc/08/77/05/560087705.db2.gz ZKBGKWZSOPPDSD-OTFOILRESA-N -1 0 474.726 7.001 1 30 biogenic,in-vitro JKEFRM C[C@@]12CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@]3(C)[C@H]1C(=O)C=C1[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000033831738 560088715 /nfs/dbraw/zinc/08/87/15/560088715.db2.gz GSEPOEIKWTXTHS-WTMNEXLISA-N -1 0 486.693 5.385 1 30 biogenic,in-vitro JKEFRM CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2[O-])cc(CC=C(C)C)c1O ZINC000014821540 560226828 /nfs/dbraw/zinc/22/68/28/560226828.db2.gz YAPAFDNQABLIIN-XNTDXEJSSA-N -1 0 460.614 7.226 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@@]1(C)[C@H]([C@H](C)CC/C=C(/C)C(=O)OC)CC[C@@]21C ZINC000014693797 571720895 /nfs/dbraw/zinc/72/08/95/571720895.db2.gz IVXMRCQSVUIHRC-VOHVTZNESA-N -1 0 484.721 7.582 1 30 endogenous,in-man JKEFRM C/C(=N\O[C@H](CC(C)(C)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000003946219 562930453 /nfs/dbraw/zinc/93/04/53/562930453.db2.gz CQKSTWWICHXNAF-QALLZDEASA-N -1 0 482.580 6.700 1 30 JKEFRM C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000003946528 562930482 /nfs/dbraw/zinc/93/04/82/562930482.db2.gz QQVOFOVRFDSEBY-USMPFQSLSA-N -1 0 460.555 5.067 1 30 JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000004430007 562933451 /nfs/dbraw/zinc/93/34/51/562933451.db2.gz QGWDYPREORDRIT-DSIOGZMYSA-N -1 0 468.678 6.621 1 30 biogenic,in-vitro JKEFRM Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000013151866 562961755 /nfs/dbraw/zinc/96/17/55/562961755.db2.gz MQKGOGPPNXCWRF-OAQYLSRUSA-N -1 0 480.380 5.700 3 30 JKEFRM Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000013151867 562961766 /nfs/dbraw/zinc/96/17/66/562961766.db2.gz MQKGOGPPNXCWRF-NRFANRHFSA-N -1 0 480.380 5.700 3 30 JKEFRM N#Cc1c(=O)[n-]c(-c2ccc(Nc3ccnc4cc(Cl)ccc43)cc2)cc1-c1ccc([N+](=O)[O-])cc1 ZINC000013219392 562961965 /nfs/dbraw/zinc/96/19/65/562961965.db2.gz KFWBNUJLXYXMLU-UHFFFAOYSA-N -1 0 493.910 6.846 1 30 JKEFRM CCCCCc1ccc(C#Cc2cc(Cc3c(C)cc(OCC(=O)[O-])cc3C)cc(C(C)C)c2O)cc1 ZINC000013475086 562966881 /nfs/dbraw/zinc/96/68/81/562966881.db2.gz AYKYCMVGVMAFJO-UHFFFAOYSA-N -1 0 498.663 7.319 1 30 JKEFRM CCCCC(CCCC)[C@H](O/N=C(\C)C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013557766 562974049 /nfs/dbraw/zinc/97/40/49/562974049.db2.gz HIYFSMZDGZFVDT-GRDXZWITSA-N -1 0 476.617 7.329 1 30 JKEFRM C/C(CCCC(=O)[O-])=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557744 562974051 /nfs/dbraw/zinc/97/40/51/562974051.db2.gz WLKDVXOCHKSZQO-HIQWWTPOSA-N -1 0 474.601 7.083 1 30 JKEFRM C/C(CCC(=O)[O-])=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557739 562974058 /nfs/dbraw/zinc/97/40/58/562974058.db2.gz UUODXXOKNMRECJ-LUJVFJMUSA-N -1 0 460.574 6.693 1 30 JKEFRM COc1cc(OCc2ccc3ccccc3n2)ccc1[C@H](O/N=C(\C)C(=O)[O-])C1CCCCC1 ZINC000013557882 562974121 /nfs/dbraw/zinc/97/41/21/562974121.db2.gz CXTOLLJYMULHOW-AYRFUNSJSA-N -1 0 462.546 5.921 1 30 JKEFRM N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1O[C@H](C(=O)[O-])c1ccccc1C(F)(F)F ZINC000013558036 562974129 /nfs/dbraw/zinc/97/41/29/562974129.db2.gz HRPHGGDUHPKFGM-QFIPXVFZSA-N -1 0 471.387 5.089 1 30 JKEFRM C[C@@H](c1ccc2c(c1)Nc1ccccc1S2)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606322 562978723 /nfs/dbraw/zinc/97/87/23/562978723.db2.gz UQPPDGFIPWCTCT-KRWDZBQOSA-N -1 0 482.561 6.853 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1C)[C@@H](C(=O)[O-])c1ccccc1 ZINC000013732514 562985402 /nfs/dbraw/zinc/98/54/02/562985402.db2.gz HWCWYBOVBXPNII-HHHXNRCGSA-N -1 0 468.601 5.786 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1)[C@H](C(=O)[O-])c1cc(F)ccc1F ZINC000013732563 562985438 /nfs/dbraw/zinc/98/54/38/562985438.db2.gz HTEDINUDVZQVRJ-SANMLTNESA-N -1 0 490.554 5.755 1 30 JKEFRM CC(C)c1cccc(C(C)C)c1NC([O-])=NS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000013747415 562988354 /nfs/dbraw/zinc/98/83/54/562988354.db2.gz OYXPASODCBLWQR-UHFFFAOYSA-N -1 0 459.656 6.863 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013834863 563001176 /nfs/dbraw/zinc/00/11/76/563001176.db2.gz FQENJHAAXSFPAJ-WKQZTKKJSA-N -1 0 466.662 6.397 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013834920 563001240 /nfs/dbraw/zinc/00/12/40/563001240.db2.gz GWHDHILFRQOENH-PALQBSSHSA-N -1 0 454.695 7.298 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000013834903 563001248 /nfs/dbraw/zinc/00/12/48/563001248.db2.gz UAEHAVAUDHTRAK-KLXOWVFVSA-N -1 0 452.679 7.218 1 30 JKEFRM C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013908733 563004425 /nfs/dbraw/zinc/00/44/25/563004425.db2.gz QQVOFOVRFDSEBY-WVWWYIFQSA-N -1 0 460.555 5.067 1 30 JKEFRM CCCCCCCCCCCCOS(=O)(=O)[N-]C(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014261710 563005634 /nfs/dbraw/zinc/00/56/34/563005634.db2.gz ZDPLMCFCTDVCQG-UHFFFAOYSA-N -1 0 469.688 7.204 1 30 JKEFRM CCCCCCCC[C@@H](O)c1ccc2ccc(C[S@@](=O)c3cccc(C(=O)[O-])c3)cc2c1 ZINC000014262640 563005674 /nfs/dbraw/zinc/00/56/74/563005674.db2.gz RQBONLARAWKKIT-DICHSLLOSA-N -1 0 452.616 6.630 1 30 JKEFRM CCCCCCCCCCCCC(C)(C)OC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263369 563005703 /nfs/dbraw/zinc/00/57/03/563005703.db2.gz JIIZPEMIXUVDNL-UHFFFAOYSA-N -1 0 475.714 9.248 1 30 JKEFRM CCCCCCCCCCCCC[C@@H](C)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014263795 563005727 /nfs/dbraw/zinc/00/57/27/563005727.db2.gz YWBFIMDVPFVWGD-XMMPIXPASA-N -1 0 494.786 8.474 1 30 JKEFRM CCCCCCCCCCCCCCCCOC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263371 563005729 /nfs/dbraw/zinc/00/57/29/563005729.db2.gz HQFKXAQDLAZGMR-UHFFFAOYSA-N -1 0 489.741 9.640 1 30 JKEFRM CCCCCCCCCCCC[C@@H](C)OC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263365 563005737 /nfs/dbraw/zinc/00/57/37/563005737.db2.gz IIGPXSONGFQDMF-HSZRJFAPSA-N -1 0 461.687 8.858 1 30 JKEFRM CCCCCCCCCCCCCCCC[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000014299883 563005856 /nfs/dbraw/zinc/00/58/56/563005856.db2.gz WGIKYFGWOYVGQU-ISKFKSNPSA-N -1 0 468.723 6.226 1 30 JKEFRM C[C@H]1CC[C@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CC[C@@H](CCCc1ccoc1)COS(=O)(=O)[O-] ZINC000015266774 563011399 /nfs/dbraw/zinc/01/13/99/563011399.db2.gz HXZXVJCOLAWFQO-AJDBGRLRSA-N -1 0 466.640 5.796 1 30 JKEFRM CC(C)(C)c1cc(C(=O)[O-])c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 ZINC000026023869 563022052 /nfs/dbraw/zinc/02/20/52/563022052.db2.gz VBWDQBKEADPPMZ-MHMBTURYSA-N -1 0 477.560 7.003 1 30 JKEFRM O=C([O-])COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 ZINC000026026411 563022120 /nfs/dbraw/zinc/02/21/20/563022120.db2.gz KKKANLNLSLPJEX-GBMJPCLJSA-N -1 0 451.478 5.470 1 30 JKEFRM Cc1scnc1CC[C@@]1(C(C)C)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C([O-])O1 ZINC000026397609 563027404 /nfs/dbraw/zinc/02/74/04/563027404.db2.gz FZVSEIOEFSDZOA-SANMLTNESA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3cccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026398184 563027475 /nfs/dbraw/zinc/02/74/75/563027475.db2.gz NRSLUZRAZJCLGA-SANMLTNESA-N -1 0 474.688 6.683 1 30 JKEFRM C=C(CNO)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000026478829 563028270 /nfs/dbraw/zinc/02/82/70/563028270.db2.gz MMGWLJFWIZYAIJ-FZFNOLFKSA-N -1 0 487.725 6.048 1 30 JKEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)Cc2cccc(OCc3nc4ccccc4s3)c2)cc1 ZINC000026497652 563028802 /nfs/dbraw/zinc/02/88/02/563028802.db2.gz REVTYOBUPGTHSE-UHFFFAOYSA-N -1 0 452.557 5.072 1 30 JKEFRM Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])cc1 ZINC000026497253 563028880 /nfs/dbraw/zinc/02/88/80/563028880.db2.gz WLFSVKZPSBSVBG-LOSJGSFVSA-N -1 0 479.667 5.253 1 30 JKEFRM CCCC[C@H](CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OCCCC#N)c2c1 ZINC000026497924 563028986 /nfs/dbraw/zinc/02/89/86/563028986.db2.gz CXSSOMTWJNLVKR-FQEVSTJZSA-N -1 0 475.589 6.225 1 30 JKEFRM CCCc1ccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000027527290 563045645 /nfs/dbraw/zinc/04/56/45/563045645.db2.gz XBYAYDOXLXHWCJ-QFIPXVFZSA-N -1 0 471.541 5.949 1 30 JKEFRM C/C(=N/O[C@H](CCc1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)[O-] ZINC000027766721 563051590 /nfs/dbraw/zinc/05/15/90/563051590.db2.gz QAGHWDJXNWKJJB-JTGJPWFNSA-N -1 0 460.574 6.172 1 30 JKEFRM COc1ccc(C(=O)/C(Cc2ccc(Cl)cc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000028098391 563055996 /nfs/dbraw/zinc/05/59/96/563055996.db2.gz KJMNYKCMEMNAJP-ATJXCDBQSA-N -1 0 450.874 5.041 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]2C1 ZINC000028107818 563056311 /nfs/dbraw/zinc/05/63/11/563056311.db2.gz ILTQYWVUOPDTOL-OSWNQUKQSA-N -1 0 470.694 6.413 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000028525430 563067537 /nfs/dbraw/zinc/06/75/37/563067537.db2.gz XUFKJBCNDZKPJY-SLNRVFPDSA-N -1 0 452.679 7.218 1 30 JKEFRM CS(=O)(=O)[N-]C(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000028641498 563072501 /nfs/dbraw/zinc/07/25/01/563072501.db2.gz HQNFHCGDZPZFIC-UHFFFAOYSA-N -1 0 469.692 5.072 1 30 JKEFRM C=C(CC[C@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000028654660 563074313 /nfs/dbraw/zinc/07/43/13/563074313.db2.gz DVXFDXIVWQWLIU-ZNEOFQOHSA-N -1 0 466.706 7.774 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O ZINC000028654670 563074328 /nfs/dbraw/zinc/07/43/28/563074328.db2.gz SQDBINMAYPNYDY-IMOFTLGFSA-N -1 0 498.704 5.860 1 30 JKEFRM C=C(CC[C@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O ZINC000028654667 563074349 /nfs/dbraw/zinc/07/43/49/563074349.db2.gz SQDBINMAYPNYDY-VNWHDWRSSA-N -1 0 498.704 5.860 1 30 JKEFRM CCCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702557 563074632 /nfs/dbraw/zinc/07/46/32/563074632.db2.gz LOLUDBQZBNIHFI-ZAVGGQCXSA-N -1 0 450.535 5.317 1 30 JKEFRM CCCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702647 563074677 /nfs/dbraw/zinc/07/46/77/563074677.db2.gz DZBJSHNAIAZMJV-BGEOKWEGSA-N -1 0 468.525 5.456 1 30 JKEFRM CCCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702559 563074690 /nfs/dbraw/zinc/07/46/90/563074690.db2.gz LOLUDBQZBNIHFI-RCCHARBYSA-N -1 0 450.535 5.317 1 30 JKEFRM CCCO/N=C(\C)[C@@H](Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702636 563074692 /nfs/dbraw/zinc/07/46/92/563074692.db2.gz USFZPVXMDJOCAW-WJRZFDRGSA-N -1 0 454.498 5.414 1 30 JKEFRM CCCO/N=C(\C)[C@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702650 563074701 /nfs/dbraw/zinc/07/47/01/563074701.db2.gz DZBJSHNAIAZMJV-WWUWQWKFSA-N -1 0 468.525 5.456 1 30 JKEFRM CCO/N=C(\C)[C@@H](Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702643 563074703 /nfs/dbraw/zinc/07/47/03/563074703.db2.gz BOUVSJWKRSSLFE-WJRZFDRGSA-N -1 0 454.498 5.066 1 30 JKEFRM N#Cc1c(=O)[n-]sc1Nc1cc(Br)ccc1OCc1ccc2ccccc2c1 ZINC000028707487 563075719 /nfs/dbraw/zinc/07/57/19/563075719.db2.gz QUKCVTCXIJNLPK-UHFFFAOYSA-N -1 0 452.333 5.959 1 30 JKEFRM CC(C)Oc1c2cc(OCc3ccccc3)ccc2n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1 ZINC000028769264 563079075 /nfs/dbraw/zinc/07/90/75/563079075.db2.gz GAAICVWIRMBKNY-UHFFFAOYSA-N -1 0 468.517 5.146 1 30 JKEFRM Cc1cc2cc([C@@H](C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)[O-])c(C)c3)ccc2o1 ZINC000028823289 563081519 /nfs/dbraw/zinc/08/15/19/563081519.db2.gz GZCUEFCZRAEUJI-QATSOJGNSA-N -1 0 486.589 6.653 1 30 JKEFRM Cc1cc(OC/C=C\[C@@H](C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823265 563081558 /nfs/dbraw/zinc/08/15/58/563081558.db2.gz BKKQLMVEJSFFIA-FBQMEGEOSA-N -1 0 492.369 5.386 1 30 JKEFRM CC1(C)/C(=N/O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000028863326 563083429 /nfs/dbraw/zinc/08/34/29/563083429.db2.gz NJKJHCFIFADRMH-VNZOAEPISA-N -1 0 483.693 6.882 1 30 JKEFRM CO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000028863338 563083466 /nfs/dbraw/zinc/08/34/66/563083466.db2.gz ZVNAOYPTGIUYRO-AOZNAKHSSA-N -1 0 497.720 7.054 1 30 JKEFRM CC1(C)/C(=N/O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000028863327 563083475 /nfs/dbraw/zinc/08/34/75/563083475.db2.gz NJKJHCFIFADRMH-UIEUPPJQSA-N -1 0 483.693 6.882 1 30 JKEFRM CC(=CC(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2ccc(C(F)(F)F)cc2)cc1)C(=O)[O-] ZINC000028875071 563084415 /nfs/dbraw/zinc/08/44/15/563084415.db2.gz YFIGCXNCHSGFKN-XSQYIDMWSA-N -1 0 497.513 5.699 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1csc(CN(C)C(C)=O)c1 ZINC000028877122 563084481 /nfs/dbraw/zinc/08/44/81/563084481.db2.gz CNKVSIPOWPSTMU-UHFFFAOYSA-N -1 0 486.681 5.073 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)[O-])CC3)c2C#N)cc1 ZINC000028897641 563085791 /nfs/dbraw/zinc/08/57/91/563085791.db2.gz QAXIKRUPOMVHJA-UHFFFAOYSA-N -1 0 467.500 6.007 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)[O-])c2C#N)cc1F ZINC000028897695 563085843 /nfs/dbraw/zinc/08/58/43/563085843.db2.gz HDQVJTSYZAJYSB-UHFFFAOYSA-N -1 0 487.506 6.394 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)[O-])c2C#N)c(C)c1 ZINC000028897706 563085869 /nfs/dbraw/zinc/08/58/69/563085869.db2.gz XEVFXBSLLHBULM-UHFFFAOYSA-N -1 0 483.543 6.563 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3cc(C)ccc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897676 563085891 /nfs/dbraw/zinc/08/58/91/563085891.db2.gz XZUXLKPYCZGTPW-GOSISDBHSA-N -1 0 451.526 6.033 1 30 JKEFRM CC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977097 563090228 /nfs/dbraw/zinc/09/02/28/563090228.db2.gz POFFUYDLJRISPO-CVKSISIWSA-N -1 0 488.837 5.951 1 30 JKEFRM C/C(=N\Oc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977244 563090292 /nfs/dbraw/zinc/09/02/92/563090292.db2.gz PSSIHCXYYYAHRV-GZIVZEMBSA-N -1 0 461.676 5.711 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N ZINC000029306153 563099665 /nfs/dbraw/zinc/09/96/65/563099665.db2.gz VNWVSPQAFZAGQN-HHHXNRCGSA-N -1 0 469.647 6.417 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1N ZINC000029254146 563099713 /nfs/dbraw/zinc/09/97/13/563099713.db2.gz KPWMSPNYRINKEG-PMERELPUSA-N -1 0 487.665 7.212 1 30 JKEFRM COc1cc(OC(C)(C)C(=O)[O-])c(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1-c1cccs1 ZINC000029324134 563100317 /nfs/dbraw/zinc/10/03/17/563100317.db2.gz RKTLTXLYXRJOKF-DHZHZOJOSA-N -1 0 490.499 6.581 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000029398191 563102279 /nfs/dbraw/zinc/10/22/79/563102279.db2.gz UAEHAVAUDHTRAK-RBJOZJETSA-N -1 0 452.679 7.218 1 30 JKEFRM O=C(C=Cc1ccccc1[S@@](=O)c1ccc2ccccc2c1)[N-]S(=O)(=O)c1cccs1 ZINC000034311669 563112978 /nfs/dbraw/zinc/11/29/78/563112978.db2.gz YIGSMQRXKLAAOJ-NBIVFMIFSA-N -1 0 467.593 5.427 1 30 JKEFRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 ZINC000034717716 563114800 /nfs/dbraw/zinc/11/48/00/563114800.db2.gz ZIWNJNJFRHLMPU-UHFFFAOYSA-N -1 0 492.906 6.055 1 30 JKEFRM CCCCCCCCCCCCCC[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000034801801 563115690 /nfs/dbraw/zinc/11/56/90/563115690.db2.gz CFKXSBQQOQUGFI-RPBOFIJWSA-N -1 0 474.686 5.642 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(=O)[O-])c2)cc1 ZINC000036144272 563122820 /nfs/dbraw/zinc/12/28/20/563122820.db2.gz DRLWXCITYWBNPM-UHFFFAOYSA-N -1 0 456.579 5.860 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)[O-])cc2OC)cc1 ZINC000036144253 563122848 /nfs/dbraw/zinc/12/28/48/563122848.db2.gz PWZNJSGEKGLKGE-UHFFFAOYSA-N -1 0 472.578 5.940 1 30 JKEFRM CCCCCCCC[C@H](O)c1ccc2ccc(C[S@](=O)c3cccc(C(=O)[O-])c3)nc2c1 ZINC000036189771 563124129 /nfs/dbraw/zinc/12/41/29/563124129.db2.gz UGRDSYSYFVVOCH-ZOYWYXQUSA-N -1 0 453.604 6.025 1 30 JKEFRM CCCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C(C(=O)[O-])C(=O)c3ccccc32)cc1 ZINC000036222492 563124552 /nfs/dbraw/zinc/12/45/52/563124552.db2.gz LVHOFKPJNWKASW-UHFFFAOYSA-N -1 0 451.526 5.132 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(cc(C(=O)[O-])n3C)c2)cc1 ZINC000036310683 563125696 /nfs/dbraw/zinc/12/56/96/563125696.db2.gz MLUSWPORPIZRAF-UHFFFAOYSA-N -1 0 451.563 5.806 1 30 JKEFRM CCCCCCCCCCCCCCS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000036331089 563126097 /nfs/dbraw/zinc/12/60/97/563126097.db2.gz YDIWBTHBSRYPDC-UHFFFAOYSA-N -1 0 480.759 8.086 1 30 JKEFRM CCCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142639 563131433 /nfs/dbraw/zinc/13/14/33/563131433.db2.gz XPHYAOVCSFEMLP-QHCPKHFHSA-N -1 0 463.582 5.648 1 30 JKEFRM CCCCCCCCCCc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142640 563131436 /nfs/dbraw/zinc/13/14/36/563131436.db2.gz XPHYAOVCSFEMLP-HSZRJFAPSA-N -1 0 463.582 5.648 1 30 JKEFRM CCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142606 563131469 /nfs/dbraw/zinc/13/14/69/563131469.db2.gz WZLAUXKXTLNMDW-KXKTWFEWSA-N -1 0 461.566 5.267 1 30 JKEFRM CCCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142626 563131472 /nfs/dbraw/zinc/13/14/72/563131472.db2.gz RMHXCEHCZLOYMR-IGVGMEOHSA-N -1 0 477.565 5.103 1 30 JKEFRM CCCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142632 563131487 /nfs/dbraw/zinc/13/14/87/563131487.db2.gz GCYSHIKPUSQCCV-JSSZYCLJSA-N -1 0 489.620 6.047 1 30 JKEFRM Cc1ncsc1CC[C@@]1(C(C)C)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C([O-])O1 ZINC000038146817 563131701 /nfs/dbraw/zinc/13/17/01/563131701.db2.gz MRKVHJQUFPYTOB-SANMLTNESA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@](CCc3csc(N)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000038146812 563131732 /nfs/dbraw/zinc/13/17/32/563131732.db2.gz ICBLZUSJMSRPAG-RUZDIDTESA-N -1 0 490.691 5.660 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(CC(C)C)CC2=O)c(C(C)(C)C)cc1N ZINC000038146857 563131787 /nfs/dbraw/zinc/13/17/87/563131787.db2.gz RJBYUADDVILNHI-MUUNZHRXSA-N -1 0 483.674 6.807 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038146877 563131790 /nfs/dbraw/zinc/13/17/90/563131790.db2.gz XGPBCSMJXRCFSG-NDEPHWFRSA-N -1 0 484.658 6.327 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C3CC3)CC2=O)c(C(C)(C)C)cc1N ZINC000038146861 563131796 /nfs/dbraw/zinc/13/17/96/563131796.db2.gz UEQSGAMFNRQLCK-MHZLTWQESA-N -1 0 467.631 6.171 1 30 JKEFRM C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)[O-])c(C)c2)cc1-c1ccc(C(C)(C)C)cc1 ZINC000038323742 563133868 /nfs/dbraw/zinc/13/38/68/563133868.db2.gz SXMPFVUTKBRPST-UHFFFAOYSA-N -1 0 489.616 5.514 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cccn2)cc1 ZINC000038472388 563134758 /nfs/dbraw/zinc/13/47/58/563134758.db2.gz ALBUOUSMHVDYPH-UHFFFAOYSA-N -1 0 475.636 5.278 1 30 JKEFRM CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000038514304 563134834 /nfs/dbraw/zinc/13/48/34/563134834.db2.gz UWNOCGGSGFYLGD-LRRFPYJLSA-N -1 0 452.679 7.218 1 30 JKEFRM CC(C)=CCC/C(C)=C\C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc(O)c3c(=O)c21 ZINC000040379355 563137212 /nfs/dbraw/zinc/13/72/12/563137212.db2.gz FZFFGBOPCQADGY-SDDFVSCRSA-N -1 0 464.558 6.363 1 30 JKEFRM C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000040424085 563142621 /nfs/dbraw/zinc/14/26/21/563142621.db2.gz ZMCRUDHUTIZNBA-XDZMNQSHSA-N -1 0 456.711 7.566 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000040762570 563147822 /nfs/dbraw/zinc/14/78/22/563147822.db2.gz VZRIIPWYZCJJHH-CXLHGBMPSA-N -1 0 485.709 6.674 1 30 JKEFRM C=C(CC)C(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2C(=O)[O-])c(Cl)c1Cl ZINC000040829089 563148844 /nfs/dbraw/zinc/14/88/44/563148844.db2.gz MRWAZTJJPLOANH-UHFFFAOYSA-N -1 0 456.709 5.511 1 30 JKEFRM C[C@H](CS)C(=O)N[C@@H](CS[C@@H](c1ccccc1)c1ccc(C2CCCCC2)cc1)C(=O)[O-] ZINC000040860584 563149914 /nfs/dbraw/zinc/14/99/14/563149914.db2.gz QIEUSINHLSOINW-DKLXNKCPSA-N -1 0 471.688 5.692 1 30 JKEFRM C=C(C[C@H](C)CC/C=C(/C)C(=O)[O-])[C@@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]1(C)CC ZINC000040895405 563153870 /nfs/dbraw/zinc/15/38/70/563153870.db2.gz ORYNWQVAPJFNBT-JOVPDLMQSA-N -1 0 454.695 7.486 1 30 JKEFRM CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)C[C@H](O)[C@H]1O ZINC000040914164 563155145 /nfs/dbraw/zinc/15/51/45/563155145.db2.gz NSBSJUDZWXKIOS-MDYXLUJJSA-N -1 0 486.693 5.383 1 30 JKEFRM C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c(Cl)c1Cl ZINC000040934330 563157452 /nfs/dbraw/zinc/15/74/52/563157452.db2.gz CWFAVARQMFFACE-UHFFFAOYSA-N -1 0 456.709 5.511 1 30 JKEFRM C=C(CO)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 ZINC000042891405 563163572 /nfs/dbraw/zinc/16/35/72/563163572.db2.gz KLNFSIALEXSFON-ZZZYEPHESA-N -1 0 486.693 5.241 1 30 JKEFRM CCCCCCCCCCCCCCCCCC[P@@](=O)([O-])OC1c2ccccc2-c2ccccc21 ZINC000043101051 563167085 /nfs/dbraw/zinc/16/70/85/563167085.db2.gz NSWACKHLWOHVIV-UHFFFAOYSA-N -1 0 498.688 10.220 1 30 JKEFRM CCCCCCCCCCCCCCOC([O-])=NC(=O)Oc1c(OC)cc(OC)cc1OC ZINC000043278615 563169089 /nfs/dbraw/zinc/16/90/89/563169089.db2.gz TVCNWMUHQDAMMH-UHFFFAOYSA-N -1 0 467.603 6.639 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043307670 563169450 /nfs/dbraw/zinc/16/94/50/563169450.db2.gz UEPSDGFWYKNVLQ-UHFFFAOYSA-N -1 0 485.568 6.578 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)C[C@H](CCCCCC)CO[P@@](=O)([O-])OCCO ZINC000043323327 563169474 /nfs/dbraw/zinc/16/94/74/563169474.db2.gz QKFQMOUEQBKNIN-OAQYLSRUSA-N -1 0 472.625 5.254 1 30 JKEFRM C=C1C(=O)C(OCCCCCCC)C(=C)C(=O)C1=CC(CCCCCc1cccnc1)C(=O)[O-] ZINC000043335092 563169617 /nfs/dbraw/zinc/16/96/17/563169617.db2.gz YLTLBKDFVLVGQD-PTGBLXJZSA-N -1 0 467.606 5.925 1 30 JKEFRM CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000043379712 563169716 /nfs/dbraw/zinc/16/97/16/563169716.db2.gz IGRWBUVRXMDHEG-ONNADXSHSA-N -1 0 463.684 7.137 1 30 JKEFRM CCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000043379708 563169733 /nfs/dbraw/zinc/16/97/33/563169733.db2.gz IGRWBUVRXMDHEG-WXMJFNSSSA-N -1 0 463.684 7.137 1 30 JKEFRM CCCCCCCC[C@H](O/N=C(\C)C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000043422776 563169878 /nfs/dbraw/zinc/16/98/78/563169878.db2.gz IMCVGCCUADWDOL-USSKXLBJSA-N -1 0 462.590 7.083 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@@H](F)[P@@](=O)([O-])O ZINC000043481811 563170124 /nfs/dbraw/zinc/17/01/24/563170124.db2.gz YRZFDGAGYVFBGZ-FUCIWNSQSA-N -1 0 452.544 5.791 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@H](F)[P@@](=O)([O-])O ZINC000043481814 563170153 /nfs/dbraw/zinc/17/01/53/563170153.db2.gz YRZFDGAGYVFBGZ-XNZYIBKVSA-N -1 0 452.544 5.791 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(F)(F)[P@@](=O)([O-])O1 ZINC000043543828 563170319 /nfs/dbraw/zinc/17/03/19/563170319.db2.gz CPQAPUVUTZHEAA-FQEVSTJZSA-N -1 0 454.535 7.358 1 30 JKEFRM CCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)[O-])COC(=O)NCCCCCCCC ZINC000043569445 563170471 /nfs/dbraw/zinc/17/04/71/563170471.db2.gz HBDQOEQLUYMKNB-QFIPXVFZSA-N -1 0 484.678 5.523 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccccc1F)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606113 563170720 /nfs/dbraw/zinc/17/07/20/563170720.db2.gz RACUFYYGLMONGI-OAQYLSRUSA-N -1 0 486.653 6.753 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccc(OC)cc1)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606080 563170740 /nfs/dbraw/zinc/17/07/40/563170740.db2.gz YWDDPNCOYGCBKA-QHCPKHFHSA-N -1 0 498.689 6.622 1 30 JKEFRM CCCCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000043640847 563170831 /nfs/dbraw/zinc/17/08/31/563170831.db2.gz ISJCKZYODNBHIK-UHFFFAOYSA-N -1 0 498.712 6.681 1 30 JKEFRM CCCCCCCCCCOc1ccccc1CCC(=O)c1c2ccccc2n(C)c1C(=O)[O-] ZINC000043833680 563171151 /nfs/dbraw/zinc/17/11/51/563171151.db2.gz YHIDMRRUVOAKCO-UHFFFAOYSA-N -1 0 463.618 7.212 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccccc1)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000044093846 563171689 /nfs/dbraw/zinc/17/16/89/563171689.db2.gz XCPFEDYAOSPIJB-QHCPKHFHSA-N -1 0 468.663 6.614 1 30 JKEFRM CCCCCCCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O ZINC000044247233 563172032 /nfs/dbraw/zinc/17/20/32/563172032.db2.gz PPAUSHCRCRZLQV-RUZDIDTESA-N -1 0 453.579 5.627 1 30 JKEFRM CCCCCCCCCCCc1cc(O)cc2c1C(=O)C(=O)C(CCCCCCCCCCC)=C2[O-] ZINC000044387922 563172463 /nfs/dbraw/zinc/17/24/63/563172463.db2.gz IOIMKKFMGZPICM-UHFFFAOYSA-N -1 0 498.748 9.578 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@H](O)[C@H]5C=O)[C@@H]12 ZINC000044406130 563172583 /nfs/dbraw/zinc/17/25/83/563172583.db2.gz SLWJVQQNDGLXTK-IMBMMKFRSA-N -1 0 470.694 6.124 1 30 biogenic,in-vitro JKEFRM CCCCCCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1 ZINC000044418288 563172700 /nfs/dbraw/zinc/17/27/00/563172700.db2.gz QOARMTXWUDEDFX-UHFFFAOYSA-N -1 0 477.730 8.355 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000045261096 563183295 /nfs/dbraw/zinc/18/32/95/563183295.db2.gz CUILEYPJZZWNHU-JVRMVBBZSA-N -1 0 470.738 7.744 1 30 JKEFRM CN(C)c1ccc(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)nc(N)c2C#N)cc1 ZINC000045286444 563184051 /nfs/dbraw/zinc/18/40/51/563184051.db2.gz QVXKHXPAFOIGPR-UHFFFAOYSA-N -1 0 474.520 5.414 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000045287435 563184187 /nfs/dbraw/zinc/18/41/87/563184187.db2.gz PDMJIWXURDBAOZ-CIFOREJBSA-N -1 0 470.694 7.183 1 30 JKEFRM CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N([C@@H](C(=O)[O-])C(C)C)C3=O)ccc21 ZINC000045290341 563184871 /nfs/dbraw/zinc/18/48/71/563184871.db2.gz OJZATLJFZFSVHX-ZCADBHQPSA-N -1 0 497.620 6.528 1 30 JKEFRM C/C(=N\OCCCCO/N=C(/CCC(=O)[O-])c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000045335809 563190141 /nfs/dbraw/zinc/19/01/41/563190141.db2.gz YTDLZTWWPSSCJG-IQPCNTPVSA-N -1 0 450.457 5.512 1 30 JKEFRM Cc1cccc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)[O-])c1 ZINC000045356610 563192407 /nfs/dbraw/zinc/19/24/07/563192407.db2.gz PZUIPRHJTPPKCO-MUUNZHRXSA-N -1 0 484.596 5.980 1 30 JKEFRM CC(C)C[C@@H](NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)[O-])c1ccc(F)cc1 ZINC000045366186 563193046 /nfs/dbraw/zinc/19/30/46/563193046.db2.gz QJALELWCHCKRGI-HHHXNRCGSA-N -1 0 488.559 5.811 1 30 JKEFRM Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C#N)ccc2CCC(=O)[O-])c1 ZINC000045369949 563193604 /nfs/dbraw/zinc/19/36/04/563193604.db2.gz LMHJZQZWNNKCMM-MUUNZHRXSA-N -1 0 498.623 6.289 1 30 JKEFRM Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)[O-])c1 ZINC000045369957 563193620 /nfs/dbraw/zinc/19/36/20/563193620.db2.gz RTNUVYOOKJGYIN-GDLZYMKVSA-N -1 0 498.623 6.289 1 30 JKEFRM C=C(CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@]12C)C(C)C ZINC000049021447 563197730 /nfs/dbraw/zinc/19/77/30/563197730.db2.gz JOGWUZSAGSFJKC-KZPPUNKBSA-N -1 0 492.678 5.055 1 30 JKEFRM CCCCCCCCCCCCCCCCCCOC(=O)c1coc2cc([O-])cc(O)c2c1=O ZINC000049781202 563203587 /nfs/dbraw/zinc/20/35/87/563203587.db2.gz KKYVHBHHTFKPCO-UHFFFAOYSA-N -1 0 474.638 7.623 1 30 JKEFRM CCCCCCCCCCCC(=O)Nc1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000049881833 563204677 /nfs/dbraw/zinc/20/46/77/563204677.db2.gz OJANZPXREMUUIH-DOTMXCTOSA-N -1 0 497.764 8.764 1 30 JKEFRM COc1ccc(CC[C@]2(C3CCCC3)CC([O-])=C(Sc3ccc(O)cc3)C(=O)O2)cc1Cl ZINC000049942353 563204747 /nfs/dbraw/zinc/20/47/47/563204747.db2.gz PWOMDIAUSFGIRV-RUZDIDTESA-N -1 0 475.006 6.425 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@](CCc3cccnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000052596990 563204860 /nfs/dbraw/zinc/20/48/60/563204860.db2.gz YVMQIMWTRLNFPN-HHHXNRCGSA-N -1 0 469.647 6.016 1 30 JKEFRM CCCCCCCNc1nc(NCc2ccccc2)c(C(=O)[O-])c(SCc2ccccc2)n1 ZINC000053312432 563205766 /nfs/dbraw/zinc/20/57/66/563205766.db2.gz SHOPVBFKACGBAB-UHFFFAOYSA-N -1 0 464.635 6.462 1 30 JKEFRM O=C([O-])COc1ccc(F)cc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1 ZINC000058568572 563207450 /nfs/dbraw/zinc/20/74/50/563207450.db2.gz PVGQVLFSGMNKNJ-WLRTZDKTSA-N -1 0 498.934 6.077 1 30 JKEFRM CCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCCCCC(=O)[O-] ZINC000085661653 571786990 /nfs/dbraw/zinc/78/69/90/571786990.db2.gz FIVMSLMTKGJUEI-OCOZRVBESA-N -1 0 478.846 11.570 1 30 endogenous,in-man JKEFRM CCCCCCCC/C=C/CCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000086000509 571793353 /nfs/dbraw/zinc/79/33/53/571793353.db2.gz QXYCISFUJXCMSU-MDZDMXLPSA-N -1 0 450.792 10.790 1 30 endogenous,in-man JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095619507 571798347 /nfs/dbraw/zinc/79/83/47/571798347.db2.gz RSYAFUAKPCXDDM-SSMFGXPISA-N -1 0 454.695 7.010 1 30 endogenous,in-man JKEFRM CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])[C@@H](O)C[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]12 ZINC000100778027 571826534 /nfs/dbraw/zinc/82/65/34/571826534.db2.gz HFTWTHSIMCSLFQ-RXXGURQMSA-N -1 0 486.693 5.383 1 30 endogenous,in-man JKEFRM C[C@@]12C[C@H]3O[C@@H]1C[C@]1(C)C(=CC(=O)[C@H]4[C@@]1(C)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@]41C)[C@@H]2C[C@@]3(C)C(=O)[O-] ZINC000095619181 574417070 /nfs/dbraw/zinc/41/70/70/574417070.db2.gz NGWKGSCSHDHHAJ-AVGOIVGWSA-N -1 0 484.677 5.400 1 30 endogenous,in-man JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000095098989 290669122 /nfs/dbraw/zinc/66/91/22/290669122.db2.gz ACWNTJJUZAIOLW-WBWQQZTISA-N -1 0 498.748 7.660 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000033833426 290669589 /nfs/dbraw/zinc/66/95/89/290669589.db2.gz FRBHXYYJMYBCSK-SECHYRITSA-N -1 0 470.694 6.270 1 30 biogenic,in-vitro JKEFRM C=C(CC[C@H](C(=O)[O-])[C@@H]1C[C@H](O)[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3)C(C)C ZINC000095099298 290672911 /nfs/dbraw/zinc/67/29/11/290672911.db2.gz XZEKQUYJGSOILA-DRJYMQCASA-N -1 0 486.737 6.761 1 30 biogenic,in-vitro JKEFRM CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])C[C@@H]1O ZINC000095913343 291569832 /nfs/dbraw/zinc/56/98/32/291569832.db2.gz MFGKQCGZFKURGT-BGSMKCEQSA-N -1 0 486.693 5.383 1 30 biogenic,in-vitro JKEFRM CC[C@H]1CCC(=O)C=C([O-])C=Cc2cc(OC)c(O)c(c2)[C@@H](CC)c2cc3ccccc3c(c2)CC1 ZINC000103529752 560050971 /nfs/dbraw/zinc/05/09/71/560050971.db2.gz CXMTXCAWTMOXRI-NTDYMLGNSA-N -1 0 484.636 7.390 1 30 biogenic,in-vitro JKEFRM COc1cc(C(=O)OCC(C)(C)CC2=C([O-])c3ccccc3C(=O)C2=O)c(OC)c2ccccc12 ZINC000100076952 560053498 /nfs/dbraw/zinc/05/34/98/560053498.db2.gz PLRHCWSHDGZDQF-UHFFFAOYSA-N -1 0 474.509 5.165 1 30 biogenic,in-vitro JKEFRM CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@@]3(C)CC[C@]12C ZINC000095486001 560061808 /nfs/dbraw/zinc/06/18/08/560061808.db2.gz KQJSQWZMSAGSHN-CMMBNUEMSA-N -1 0 450.619 6.698 1 30 biogenic,in-vitro JKEFRM COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCC1CCCCC1)C([O-])=C(O)C(=O)CC2 ZINC000085631575 560067858 /nfs/dbraw/zinc/06/78/58/560067858.db2.gz XICJLTOMORHRDY-RUANNXQISA-N -1 0 488.624 5.348 1 30 biogenic,in-vitro JKEFRM C=C1[C@@H]2C=C3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)C(=O)[O-] ZINC000038320600 560086272 /nfs/dbraw/zinc/08/62/72/560086272.db2.gz YIZFTMPJTQVPGK-KNVDJFKXSA-N -1 0 450.663 7.304 1 30 biogenic,in-vitro JKEFRM Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C ZINC000013194883 560213769 /nfs/dbraw/zinc/21/37/69/560213769.db2.gz BCVUJQWONQBDJX-QHCPKHFHSA-N -1 0 461.539 5.083 1 30 in-vitro JKEFRM CC(C)=CCC/C(C)=C/Cc1c([O-])c(C(=O)/C=C/c2ccc(O)c(O)c2)c2c(c1O)C=CC(C)(C)O2 ZINC000014585789 560222540 /nfs/dbraw/zinc/22/25/40/560222540.db2.gz NBJRNHOFHFJPDJ-GSFKWRMWSA-N -1 0 490.596 6.825 1 30 biogenic,in-vitro JKEFRM N#Cc1cccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000001491956 562920378 /nfs/dbraw/zinc/92/03/78/562920378.db2.gz UJSJMYCCGWUGRX-QFIPXVFZSA-N -1 0 453.325 5.203 1 30 JKEFRM Cc1ccc(NC(=O)C([O-])=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 ZINC000001630167 562921779 /nfs/dbraw/zinc/92/17/79/562921779.db2.gz FNHZXNAMZYZLPH-QFIPXVFZSA-N -1 0 451.551 5.909 1 30 JKEFRM CCCCOCC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000003948024 562930509 /nfs/dbraw/zinc/93/05/09/562930509.db2.gz LVOSHIKIHCLWMB-UHFFFAOYSA-N -1 0 489.663 5.320 1 30 JKEFRM COc1cc(S(=O)(=O)[N-]c2nc(-c3ccc(/N=C/c4cccs4)cc3)cs2)ccc1Cl ZINC000005579567 562934249 /nfs/dbraw/zinc/93/42/49/562934249.db2.gz FNDYNJOMOLIALY-FSJBWODESA-N -1 0 490.031 6.085 1 30 JKEFRM Cc1ccc2nc(Cl)c(/C=N/N3C(=O)/C(=C/c4ccccc4[S-])N=C3c3ccccc3)cc2c1 ZINC000006019488 562936561 /nfs/dbraw/zinc/93/65/61/562936561.db2.gz NNWGRVIPRWMCEO-KWOCPRBISA-N -1 0 482.996 6.149 1 30 JKEFRM CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@H]12 ZINC000011592587 562957366 /nfs/dbraw/zinc/95/73/66/562957366.db2.gz MPDGHEJMBKOTSU-RBRWFRIPSA-N -1 0 470.694 6.413 1 30 JKEFRM CCO[C@@H](Cc1ccc(OCCN=C2Nc3ccccc3Sc3ccccc32)cc1)C(=O)[O-] ZINC000012358173 562959538 /nfs/dbraw/zinc/95/95/38/562959538.db2.gz HVDSIJKSGFPIAE-QFIPXVFZSA-N -1 0 462.571 5.121 1 30 JKEFRM C[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013472969 562966108 /nfs/dbraw/zinc/96/61/08/562966108.db2.gz CKIOTOMZKGPZHH-FODJJAHYSA-N -1 0 472.610 5.297 1 30 JKEFRM O=C([O-])c1ccc(NC(=S)N=NCc2cccc(-c3cccc(C(F)(F)F)c3)c2O)cc1 ZINC000013475377 562966940 /nfs/dbraw/zinc/96/69/40/562966940.db2.gz MWCYXFDINULMKT-RPPGKUMJSA-N -1 0 459.449 5.508 1 30 JKEFRM C=CCn1cc(-c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)n([C@@H](CCCC)C(=O)[O-])c1=O ZINC000013488125 562968196 /nfs/dbraw/zinc/96/81/96/562968196.db2.gz GILRCILUPJPNRW-DEOSSOPVSA-N -1 0 462.590 6.409 1 30 JKEFRM O=C([O-])/C(=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1ccccc1 ZINC000013557725 562974027 /nfs/dbraw/zinc/97/40/27/562974027.db2.gz AEVHAKXZQAPBIQ-QBJWFPPQSA-N -1 0 494.591 6.941 1 30 JKEFRM C/C(CCC(=O)[O-])=N\O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557740 562974032 /nfs/dbraw/zinc/97/40/32/562974032.db2.gz UUODXXOKNMRECJ-AWUWXFTQSA-N -1 0 460.574 6.693 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3 ZINC000013557776 562974036 /nfs/dbraw/zinc/97/40/36/562974036.db2.gz PBPYECPUGYMAKC-MACIXFJJSA-N -1 0 470.569 6.014 1 30 JKEFRM CCCCC(CCCC)[C@H](O/N=C/C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000013557764 562974052 /nfs/dbraw/zinc/97/40/52/562974052.db2.gz GCGDLCMEEISYRP-JPXQZSQPSA-N -1 0 462.590 6.939 1 30 JKEFRM C/C(=N\O[C@@H](CC(C)(C)c1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-] ZINC000013557787 562974055 /nfs/dbraw/zinc/97/40/55/562974055.db2.gz CQKSTWWICHXNAF-NETJCWARSA-N -1 0 482.580 6.700 1 30 JKEFRM C/C(=N\O[C@@H](c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)[O-] ZINC000013557828 562974082 /nfs/dbraw/zinc/97/40/82/562974082.db2.gz VFUYXLYPZOUDSL-MJHSOURCSA-N -1 0 464.587 6.488 1 30 JKEFRM C/C(=N\O[C@H](c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1)C1CCCCC1)C(=O)[O-] ZINC000013557896 562974106 /nfs/dbraw/zinc/97/41/06/562974106.db2.gz SYPKJOBLUOLSOD-MLEMOKSJSA-N -1 0 488.609 7.127 1 30 JKEFRM COc1cc(OCc2ccc3ccccc3n2)ccc1[C@@H](O/N=C(\C)C(=O)[O-])C1CCCCC1 ZINC000013557881 562974112 /nfs/dbraw/zinc/97/41/12/562974112.db2.gz CXTOLLJYMULHOW-GBCYJOOSSA-N -1 0 462.546 5.921 1 30 JKEFRM C/C(=N\O[C@@H](c1cc2ccc(OCc3ccc4ccccc4n3)cc2s1)C1CCCCC1)C(=O)[O-] ZINC000013557899 562974116 /nfs/dbraw/zinc/97/41/16/562974116.db2.gz MBNCFBMQPQMMSI-BIAHDLMSSA-N -1 0 488.609 7.127 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013558260 562974297 /nfs/dbraw/zinc/97/42/97/562974297.db2.gz DSHFGRTZMGJPGX-QRARIYCASA-N -1 0 487.124 7.784 1 30 JKEFRM C[C@H](c1ccc2c(c1)Nc1ccccc1S2)N(O)C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606320 562978735 /nfs/dbraw/zinc/97/87/35/562978735.db2.gz UQPPDGFIPWCTCT-QGZVFWFLSA-N -1 0 482.561 6.853 1 30 JKEFRM CC(C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013635099 562980035 /nfs/dbraw/zinc/98/00/35/562980035.db2.gz IALFUBDCXMVSMN-CRXVIZHGSA-N -1 0 488.456 5.325 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1C)[C@H](C(=O)[O-])c1ccccc1 ZINC000013732517 562985392 /nfs/dbraw/zinc/98/53/92/562985392.db2.gz HWCWYBOVBXPNII-MHZLTWQESA-N -1 0 468.601 5.786 1 30 JKEFRM Cc1noc([N-]S(=O)(=O)c2cccc3c(N=C(c4ccccc4)c4ccccc4)cccc32)c1C ZINC000013741067 562987065 /nfs/dbraw/zinc/98/70/65/562987065.db2.gz OGZBIIVMWYLURO-UHFFFAOYSA-N -1 0 481.577 6.415 1 30 JKEFRM C=C(c1cccc(OCCC(c2ccccc2)c2ccccc2)c1)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] ZINC000013758425 562989000 /nfs/dbraw/zinc/98/90/00/562989000.db2.gz LFQQIVJDNINBGI-YCVJPRETSA-N -1 0 485.580 5.064 1 30 JKEFRM O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O ZINC000013761582 562990114 /nfs/dbraw/zinc/99/01/14/562990114.db2.gz UKKDVBPLHLWOJP-DHZHZOJOSA-N -1 0 459.885 5.767 1 30 JKEFRM O=C1C[C@](CCc2ccccc2)(c2ccccc2)OC([O-])=C1Sc1ccccc1C1CCCCC1 ZINC000013766577 562990755 /nfs/dbraw/zinc/99/07/55/562990755.db2.gz OYJXRRFUNWGGFY-WJOKGBTCSA-N -1 0 484.661 8.071 1 30 JKEFRM N#CNC(=NC12CC3CC(CC(C3)C1)C2)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1 ZINC000013796581 562993252 /nfs/dbraw/zinc/99/32/52/562993252.db2.gz RMDNILWXZXFTSB-MWRNPHMMSA-N -1 0 483.616 5.576 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013834900 563001171 /nfs/dbraw/zinc/00/11/71/563001171.db2.gz PIOVAGORKCSPRM-GDTSQONKSA-N -1 0 468.678 6.477 1 30 JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C ZINC000013834906 563001233 /nfs/dbraw/zinc/00/12/33/563001233.db2.gz DMKGUHNTHLZRSD-QKLLNACYSA-N -1 0 452.679 7.074 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C[C@@H]4O[C@@]45[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@]53C)[C@@H]2C1 ZINC000013834924 563001244 /nfs/dbraw/zinc/00/12/44/563001244.db2.gz OLTNLTKMLUQZFO-XNRJDYMISA-N -1 0 468.678 6.429 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000013834902 563001246 /nfs/dbraw/zinc/00/12/46/563001246.db2.gz UAEHAVAUDHTRAK-JAMPPHACSA-N -1 0 452.679 7.218 1 30 JKEFRM O=C([O-])[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1 ZINC000013862419 563002792 /nfs/dbraw/zinc/00/27/92/563002792.db2.gz XHIUPZBXQZTGTG-NDEPHWFRSA-N -1 0 497.572 5.319 1 30 JKEFRM C=C(CC[C@@H](CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)[O-] ZINC000013862227 563002802 /nfs/dbraw/zinc/00/28/02/563002802.db2.gz HMATYMVCHXWQLT-HDYJBEBZSA-N -1 0 459.715 7.637 1 30 JKEFRM CCC/C(C[C@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\OC(c1ccccc1)c1ccccc1 ZINC000013899303 563004415 /nfs/dbraw/zinc/00/44/15/563004415.db2.gz XNRBBSJYERPMMB-MBNJSRNQSA-N -1 0 471.597 6.607 1 30 in-vivo JKEFRM CCCCCCO/N=C(\c1ccc(C(=O)[O-])cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C ZINC000013979956 563005153 /nfs/dbraw/zinc/00/51/53/563005153.db2.gz DHQJRPBCXJYOKE-TVKQRKNISA-N -1 0 479.661 7.482 1 30 JKEFRM CCCCCCCC[C@H](O)c1ccc2ccc(C[S@](=O)c3cccc(C(=O)[O-])c3)cc2c1 ZINC000014262646 563005677 /nfs/dbraw/zinc/00/56/77/563005677.db2.gz RQBONLARAWKKIT-XYFQYJLHSA-N -1 0 452.616 6.630 1 30 JKEFRM CC(C)=CCC/C(C)=C/C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc(O)c3c(=O)c21 ZINC000015252028 563011426 /nfs/dbraw/zinc/01/14/26/563011426.db2.gz FZFFGBOPCQADGY-NIWNRFCXSA-N -1 0 464.558 6.363 1 30 JKEFRM CCC/C(CC[C@H]1CCCc2c(OCC(=O)[O-])cccc21)=N\OC(c1ccccc1)c1ccccc1 ZINC000026015061 563021769 /nfs/dbraw/zinc/02/17/69/563021769.db2.gz KIQINFVUCTVKNT-TUAZGVTNSA-N -1 0 485.624 7.312 1 30 JKEFRM CCC/C(C[C@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\O[C@H](c1ccccc1)c1cccnc1 ZINC000026025429 563022031 /nfs/dbraw/zinc/02/20/31/563022031.db2.gz UWMJAVLCXSPSNK-ZPBWESLSSA-N -1 0 472.585 6.002 1 30 JKEFRM O=C1C[C@@](CCc2ccccc2)(c2ccccc2)OC([O-])=C1Sc1cc2ccccc2s1 ZINC000026148806 563022359 /nfs/dbraw/zinc/02/23/59/563022359.db2.gz LVQBHSUOZZLPID-MHZLTWQESA-N -1 0 458.604 7.238 1 30 JKEFRM CC(C)(C)n1c2ccccc2nc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026165041 563022872 /nfs/dbraw/zinc/02/28/72/563022872.db2.gz LEPJBJNCIDIJQE-SSEXGKCCSA-N -1 0 498.648 7.128 1 30 JKEFRM O=C([O-])[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)[C@@H](CS)Cc1ccccc1 ZINC000026386883 563027091 /nfs/dbraw/zinc/02/70/91/563027091.db2.gz BMSIWTRAIMEWTQ-SXOMAYOGSA-N -1 0 469.606 5.407 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@@](CCc3ccncc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026389632 563027201 /nfs/dbraw/zinc/02/72/01/563027201.db2.gz ROXCBTZDQCFRLP-MHZLTWQESA-N -1 0 469.647 6.016 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CC[C@H]3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026394398 563027295 /nfs/dbraw/zinc/02/72/95/563027295.db2.gz QOUWDLUZAPEABX-NIYFSFCBSA-N -1 0 462.652 5.947 1 30 JKEFRM Cc1ncsc1CC[C@]1(C(C)C)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C([O-])O1 ZINC000026397596 563027363 /nfs/dbraw/zinc/02/73/63/563027363.db2.gz MRKVHJQUFPYTOB-AREMUKBSSA-N -1 0 489.703 6.386 1 30 JKEFRM C=C(CO)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000026478210 563028228 /nfs/dbraw/zinc/02/82/28/563028228.db2.gz NILZYBMKKVCAHD-FZFNOLFKSA-N -1 0 472.710 6.062 1 30 JKEFRM C=C(COC)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000026485882 563028310 /nfs/dbraw/zinc/02/83/10/563028310.db2.gz ZLTDGWBRGUTKMA-JVRMVBBZSA-N -1 0 486.737 6.716 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(c3ccccc3)CC2=O)c1 ZINC000027199109 563041297 /nfs/dbraw/zinc/04/12/97/563041297.db2.gz TZSDTRGLGXPHPD-SSEXGKCCSA-N -1 0 488.649 7.335 1 30 JKEFRM CC[C@H](C)c1ccccc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000027203713 563041548 /nfs/dbraw/zinc/04/15/48/563041548.db2.gz WKFBSJKDMNTQFJ-KCWXNJEJSA-N -1 0 458.623 7.537 1 30 JKEFRM CC[C@H](C)c1ccccc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000027203725 563041568 /nfs/dbraw/zinc/04/15/68/563041568.db2.gz WKFBSJKDMNTQFJ-LGGPFLRQSA-N -1 0 458.623 7.537 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccc(O)cc3)CC2=O)c1 ZINC000027206785 563041707 /nfs/dbraw/zinc/04/17/07/563041707.db2.gz WQSRPCPBCRQMIT-PMERELPUSA-N -1 0 488.649 7.335 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(c3ccccc3)OC2=O)c(C(C)(C)C)cc1O ZINC000027206694 563041718 /nfs/dbraw/zinc/04/17/18/563041718.db2.gz QMNZTYKBBXBKKM-PMERELPUSA-N -1 0 488.649 7.335 1 30 JKEFRM C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccccc1-c1ccccc1 ZINC000027211538 563042017 /nfs/dbraw/zinc/04/20/17/563042017.db2.gz CNCXMJDABCDJPB-USMPFQSLSA-N -1 0 460.555 5.067 1 30 JKEFRM CC(C)(Cc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027761174 563051503 /nfs/dbraw/zinc/05/15/03/563051503.db2.gz OQZXYHKQDDFAIU-KVMLMBNISA-N -1 0 452.526 5.203 1 30 JKEFRM CCO[C@H](Cc1ccc(OCCN=C2Nc3ccccc3Sc3ccccc32)cc1)C(=O)[O-] ZINC000027883017 563052738 /nfs/dbraw/zinc/05/27/38/563052738.db2.gz HVDSIJKSGFPIAE-JOCHJYFZSA-N -1 0 462.571 5.121 1 30 JKEFRM CCC[C@@]12Cc3cc(OCC(=O)OC(CC)(CC)C(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027988032 563053792 /nfs/dbraw/zinc/05/37/92/563053792.db2.gz OMIWJPWAZONEQN-HSZRJFAPSA-N -1 0 483.388 5.648 1 30 JKEFRM O=C([O-])CCC/C=C\C[C@H]1/C(=N/OCC2CCCCC2)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1 ZINC000028228527 563058188 /nfs/dbraw/zinc/05/81/88/563058188.db2.gz KUHQPSKLOIORFZ-IHUMBDFHSA-N -1 0 494.629 5.037 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000028525504 563067526 /nfs/dbraw/zinc/06/75/26/563067526.db2.gz PIOVAGORKCSPRM-SVGBYEJVSA-N -1 0 468.678 6.477 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)[O-] ZINC000028651027 563073935 /nfs/dbraw/zinc/07/39/35/563073935.db2.gz DVORYMAGXQGBQK-HPRYJKPLSA-N -1 0 468.634 5.576 1 30 in-vitro JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)[C@H](C)C(=O)[O-] ZINC000028651023 563073957 /nfs/dbraw/zinc/07/39/57/563073957.db2.gz WTSUWKBKPMVEBO-QNMMDLTMSA-N -1 0 454.651 6.397 1 30 JKEFRM CCCO/N=C(\C)[C@H](Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-] ZINC000028702638 563074688 /nfs/dbraw/zinc/07/46/88/563074688.db2.gz USFZPVXMDJOCAW-MGZHSMRGSA-N -1 0 454.498 5.414 1 30 JKEFRM C=C1CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](CCCc1ccoc1)COS(=O)(=O)[O-] ZINC000028703135 563074878 /nfs/dbraw/zinc/07/48/78/563074878.db2.gz GECWLGFHCIMZFT-QCTFRZATSA-N -1 0 452.657 6.617 1 30 JKEFRM C=CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)[O-])c(C)c1 ZINC000028704645 563075246 /nfs/dbraw/zinc/07/52/46/563075246.db2.gz LCONSBRXPFJCFH-GOSISDBHSA-N -1 0 456.482 5.220 1 30 JKEFRM O=C(C=Cc1ccc(F)cc1F)c1ccc(NC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)cc1 ZINC000028712211 563076885 /nfs/dbraw/zinc/07/68/85/563076885.db2.gz WLWKELCNJZMKAJ-UUILKARUSA-N -1 0 476.888 5.229 1 30 JKEFRM N#Cc1c(=O)[n-]c(-c2cc(Br)ccc2O)cc1-c1cc(C(F)(F)F)ccc1Cl ZINC000028821560 563080764 /nfs/dbraw/zinc/08/07/64/563080764.db2.gz DGYHZYBFRYECEG-UHFFFAOYSA-N -1 0 469.644 5.721 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cc1 ZINC000028877069 563084440 /nfs/dbraw/zinc/08/44/40/563084440.db2.gz JXXNMAIVGNIWSS-UHFFFAOYSA-N -1 0 480.652 5.011 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)OC)cc1 ZINC000028877097 563084446 /nfs/dbraw/zinc/08/44/46/563084446.db2.gz VLTRPKDYYMPPJZ-UHFFFAOYSA-N -1 0 468.641 5.026 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@H](C)C(=O)[O-])c2C#N)c(F)c1 ZINC000028897740 563085845 /nfs/dbraw/zinc/08/58/45/563085845.db2.gz VFCIRWBTDSPGFT-OAHLLOKOSA-N -1 0 473.479 6.002 1 30 JKEFRM CCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)n(CC(=O)N(C)C)c(-c1ccccc1)c2C1CCCCC1 ZINC000028949683 563086875 /nfs/dbraw/zinc/08/68/75/563086875.db2.gz IILCHWNVYMSNJR-UHFFFAOYSA-N -1 0 495.645 5.099 1 30 JKEFRM CC/C(=N\OCc1ccc(Br)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977091 563090183 /nfs/dbraw/zinc/09/01/83/563090183.db2.gz JMJMQELODOKFAK-HZHRSRAPSA-N -1 0 499.736 5.695 1 30 JKEFRM CC/C(=N\OCc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977102 563090226 /nfs/dbraw/zinc/09/02/26/563090226.db2.gz MHQBRTSILRQWQL-NLRVBDNBSA-N -1 0 476.948 6.230 1 30 JKEFRM CC(C)/C(=N\Oc1ccc(Cl)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977255 563090258 /nfs/dbraw/zinc/09/02/58/563090258.db2.gz ZQYGTMAKYKRFHH-XQNSMLJCSA-N -1 0 455.285 5.694 1 30 JKEFRM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)c3ccccc3)c2c1 ZINC000029041422 563091721 /nfs/dbraw/zinc/09/17/21/563091721.db2.gz PNQHJRKWZCVHHU-UHFFFAOYSA-N -1 0 461.518 5.514 1 30 JKEFRM O=C(/C=C/c1ccc(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000029052017 563093108 /nfs/dbraw/zinc/09/31/08/563093108.db2.gz ZJRQIKQEZRRCCS-HNQUOIGGSA-N -1 0 476.946 5.281 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000029398188 563102287 /nfs/dbraw/zinc/10/22/87/563102287.db2.gz GWHDHILFRQOENH-YDWHAKFJSA-N -1 0 454.695 7.298 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000029404393 563102686 /nfs/dbraw/zinc/10/26/86/563102686.db2.gz NZYXBLIGCMEVBG-IRPMOPFJSA-N -1 0 483.737 7.731 1 30 JKEFRM COc1cc(C(=O)[O-])ccc1Cn1ccc2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc21 ZINC000029479653 563105175 /nfs/dbraw/zinc/10/51/75/563105175.db2.gz LTUBIKPWZWDCIJ-UHFFFAOYSA-N -1 0 492.347 5.168 1 30 JKEFRM Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])c(Cl)cc1[C@H](C#N)c1ccc(Cl)cc1 ZINC000029556602 563106682 /nfs/dbraw/zinc/10/66/82/563106682.db2.gz GVBSSRXXSNSBIG-QGZVFWFLSA-N -1 0 480.178 7.222 1 30 JKEFRM CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)[N-]C(=O)OC(C)(C)C)s1 ZINC000034312266 563113151 /nfs/dbraw/zinc/11/31/51/563113151.db2.gz QLRSKAAYDHYZTC-UHFFFAOYSA-N -1 0 475.636 5.276 1 30 JKEFRM C=CC(C)(C)c1[nH]c2ccccc2c1C1=C([O-])C(=O)C(c2c[nH]c3ccccc32)C(=CC=C(C)C)C1=O ZINC000034470972 563113692 /nfs/dbraw/zinc/11/36/92/563113692.db2.gz HBMHEGGZNWXZRA-UHFFFAOYSA-N -1 0 490.603 7.344 1 30 in-vitro JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000034481731 563113720 /nfs/dbraw/zinc/11/37/20/563113720.db2.gz FMHWMOZSBSUIPO-KTSBXWNTSA-N -1 0 469.710 7.559 1 30 JKEFRM CC(C)=C/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)[O-] ZINC000035802001 563120386 /nfs/dbraw/zinc/12/03/86/563120386.db2.gz KBUMELUPIHERGI-XMSXVQOCSA-N -1 0 466.662 6.585 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(S(=O)(=O)[O-])c2ccccc21 ZINC000036124906 563122526 /nfs/dbraw/zinc/12/25/26/563122526.db2.gz OGFFKJWMVZFYCI-UHFFFAOYSA-N -1 0 477.667 7.212 1 30 JKEFRM CCCCCCCn1ccc2cc(/C(C)=C/C(=O)Nc3ccccc3OCCCC(=O)[O-])ccc21 ZINC000036153257 563122837 /nfs/dbraw/zinc/12/28/37/563122837.db2.gz IXHQXYVHOWNNIL-LSDHQDQOSA-N -1 0 476.617 6.897 1 30 JKEFRM CCCCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)[O-])cc2)cc1 ZINC000036144247 563122852 /nfs/dbraw/zinc/12/28/52/563122852.db2.gz ABIWFFTUJSYGNO-UHFFFAOYSA-N -1 0 470.606 6.711 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@@](=O)([O-])OCCO)CC(C)C ZINC000036176672 563123271 /nfs/dbraw/zinc/12/32/71/563123271.db2.gz BKGBBIAHTLSMHL-HSZRJFAPSA-N -1 0 479.639 6.125 1 30 JKEFRM CCCCCCCC[C@H](O)c1ccc2ccc(C[S@@](=O)c3cccc(C(=O)[O-])c3)nc2c1 ZINC000036189768 563124120 /nfs/dbraw/zinc/12/41/20/563124120.db2.gz UGRDSYSYFVVOCH-UKJJDJLKSA-N -1 0 453.604 6.025 1 30 JKEFRM CC(C)(Sc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242460 563124833 /nfs/dbraw/zinc/12/48/33/563124833.db2.gz YPCAROPSCQCKPX-FHQZEHALSA-N -1 0 452.576 5.365 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)[O-])ccc32)cc1 ZINC000036310624 563125564 /nfs/dbraw/zinc/12/55/64/563125564.db2.gz DYGWDUYHDIXIJY-UHFFFAOYSA-N -1 0 455.982 6.544 1 30 JKEFRM CCCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142634 563131440 /nfs/dbraw/zinc/13/14/40/563131440.db2.gz GCYSHIKPUSQCCV-GKUCLKHTSA-N -1 0 489.620 6.047 1 30 JKEFRM O=C(Nc1c2ccccc2ccc1C([O-])(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000038144725 563131639 /nfs/dbraw/zinc/13/16/39/563131639.db2.gz OKTZRFZBROBTEJ-UHFFFAOYSA-N -1 0 481.314 6.423 1 30 JKEFRM CCC[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C([O-])O1 ZINC000038146851 563131711 /nfs/dbraw/zinc/13/17/11/563131711.db2.gz LNNZEGVDYSPGLV-MHZLTWQESA-N -1 0 469.647 6.561 1 30 JKEFRM CCCCC[C@@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C([O-])O1 ZINC000038156470 563132648 /nfs/dbraw/zinc/13/26/48/563132648.db2.gz MUQHQEASZCQEGG-GDLZYMKVSA-N -1 0 497.701 7.341 1 30 JKEFRM CCCCC[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)=C([O-])O1 ZINC000038156469 563132673 /nfs/dbraw/zinc/13/26/73/563132673.db2.gz MUQHQEASZCQEGG-LJAQVGFWSA-N -1 0 497.701 7.341 1 30 JKEFRM O=C(C=Cc1ccccc1Sc1ccc2ccccc2c1)[N-]S(=O)(=O)c1cccs1 ZINC000038452400 563134543 /nfs/dbraw/zinc/13/45/43/563134543.db2.gz BYCBXQPBXJURRW-WYMLVPIESA-N -1 0 451.594 6.411 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ncco2)cc1 ZINC000038577668 563135152 /nfs/dbraw/zinc/13/51/52/563135152.db2.gz INEVLYSQGADGGJ-UHFFFAOYSA-N -1 0 490.603 5.252 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)[O-] ZINC000038970224 563135906 /nfs/dbraw/zinc/13/59/06/563135906.db2.gz TXEJUZMIQVTZHO-BKZCKLSWSA-N -1 0 470.650 5.368 1 30 in-vitro JKEFRM C=CCc1c(OCCCCCOc2ccc(C(C)=O)cc2)ccc2c(=O)cc(C(=O)[O-])oc21 ZINC000039213226 563136392 /nfs/dbraw/zinc/13/63/92/563136392.db2.gz SNOWAEQUGVKDSG-UHFFFAOYSA-N -1 0 450.487 5.050 1 30 JKEFRM C[C@@H](C(=O)[O-])[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@@]4(C)CCC(C)(C)C[C@H]4[C@]3(C)CC[C@@]2(C)[C@@H]1CC=O ZINC000040393547 563138426 /nfs/dbraw/zinc/13/84/26/563138426.db2.gz YPKRARJQXKJFEX-DIEYUIMASA-N -1 0 458.727 7.768 1 30 JKEFRM C=C(C)[C@@H]1CC=C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC(=O)CC(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000040421110 563141416 /nfs/dbraw/zinc/14/14/16/563141416.db2.gz WILCWEDZNDPYTR-IYCLCXJYSA-N -1 0 456.711 7.854 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000040762568 563147825 /nfs/dbraw/zinc/14/78/25/563147825.db2.gz VZRIIPWYZCJJHH-UOZCVDMPSA-N -1 0 485.709 6.674 1 30 JKEFRM C[C@H]1C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)[O-])CC1 ZINC000040896199 563153918 /nfs/dbraw/zinc/15/39/18/563153918.db2.gz UZDDERPHRUGRNN-WUMMHROKSA-N -1 0 454.651 6.231 1 30 JKEFRM COc1cccc(Oc2cccc3c2c(C=CC(=O)[N-]S(=O)(=O)c2ccc(F)c(F)c2)cn3C)c1 ZINC000040914701 563155288 /nfs/dbraw/zinc/15/52/88/563155288.db2.gz ZHFSBGMQULFXQE-FMIVXFBMSA-N -1 0 498.507 5.616 1 30 JKEFRM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cccc4ccccc34)S/C2=N\c2ccccc2)cc1 ZINC000040916713 563155701 /nfs/dbraw/zinc/15/57/01/563155701.db2.gz ZWLUZLCSIPXYSX-HZPABMAHSA-N -1 0 464.546 6.342 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)O[C@H](O)[C@@]34C)[C@@H]12 ZINC000040936354 563157978 /nfs/dbraw/zinc/15/79/78/563157978.db2.gz FIEHKWUCXFQDIU-ASGGSIBPSA-N -1 0 472.666 5.810 1 30 JKEFRM CC(C)CCn1c(CN2c3ccccc3/C(=N\OCc3ccc(C(=O)[O-])cc3)C2=O)nc2ccccc21 ZINC000043079296 563167002 /nfs/dbraw/zinc/16/70/02/563167002.db2.gz ASFGIYWCCLQNRK-TVKQRKNISA-N -1 0 496.567 5.248 1 30 JKEFRM CCCCCCCCCCCCCC[P@@](=O)([O-])OCc1cccc(Oc2ccccc2)c1 ZINC000043100510 563167125 /nfs/dbraw/zinc/16/71/25/563167125.db2.gz XJWBRRSTGDFXKA-UHFFFAOYSA-N -1 0 460.595 8.882 1 30 JKEFRM CCCCCCCCCCCCOc1ccccc1C(=O)c1c2ccccc2n(C)c1C(=O)[O-] ZINC000043284996 563169157 /nfs/dbraw/zinc/16/91/57/563169157.db2.gz NUMRNIZEBCSUAQ-UHFFFAOYSA-N -1 0 463.618 7.407 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccccc2c1N ZINC000043278763 563169174 /nfs/dbraw/zinc/16/91/74/563169174.db2.gz HHQRZBQAXAZSAF-UHFFFAOYSA-N -1 0 477.667 7.055 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)c2cccc([N+](=O)[O-])c2)cc1CCC(=O)[O-] ZINC000043300425 563169263 /nfs/dbraw/zinc/16/92/63/563169263.db2.gz RDUWEFOIOZKKKM-UHFFFAOYSA-N -1 0 455.551 6.363 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1CCC(=O)[O-] ZINC000043300544 563169298 /nfs/dbraw/zinc/16/92/98/563169298.db2.gz FYEKNEPAMCJLDI-UHFFFAOYSA-N -1 0 478.593 5.634 1 30 JKEFRM CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OCCO ZINC000043323512 563169463 /nfs/dbraw/zinc/16/94/63/563169463.db2.gz AYHJODLSWOZBBK-OAQYLSRUSA-N -1 0 451.585 5.488 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)C[C@@H](CCCCCC)CO[P@@](=O)([O-])OCCO ZINC000043323323 563169543 /nfs/dbraw/zinc/16/95/43/563169543.db2.gz QKFQMOUEQBKNIN-NRFANRHFSA-N -1 0 472.625 5.254 1 30 JKEFRM C=C1C(=O)C(=C)C(OCCCCCCC)C(=O)C1=CC(CCCCCc1cccnc1)C(=O)[O-] ZINC000043335188 563169569 /nfs/dbraw/zinc/16/95/69/563169569.db2.gz WQNYHHOFMJRVBI-PTGBLXJZSA-N -1 0 467.606 5.925 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CC)c1C ZINC000043352752 563169596 /nfs/dbraw/zinc/16/95/96/563169596.db2.gz QAKNCVKZBHISTN-UHFFFAOYSA-N -1 0 461.731 8.586 1 30 JKEFRM CCCCCCCCC(=O)SC[C@H](CO[P@@](=O)([O-])OC)SC(=O)CCCCCCCC ZINC000043366357 563169746 /nfs/dbraw/zinc/16/97/46/563169746.db2.gz FVJQPTGDGLGVCX-FQEVSTJZSA-N -1 0 498.688 7.139 1 30 JKEFRM CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCS(=O)(=O)[O-])cc1 ZINC000043411724 563169827 /nfs/dbraw/zinc/16/98/27/563169827.db2.gz UACVCQVYBPDTDR-DYTRJAOYSA-N -1 0 496.710 6.991 1 30 JKEFRM CCCCCCCOC[C@@H](COc1ccc(Cc2nc(=O)o[n-]2)cc1)OCCCCCCC ZINC000043552531 563170382 /nfs/dbraw/zinc/17/03/82/563170382.db2.gz VTBRRWIFNMCMRT-DEOSSOPVSA-N -1 0 462.631 6.087 1 30 JKEFRM CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)[O-])cc32)cc1 ZINC000043589862 563170662 /nfs/dbraw/zinc/17/06/62/563170662.db2.gz VALVUQVVKIETHX-UHFFFAOYSA-N -1 0 493.625 6.398 1 30 JKEFRM CCCCCCCN(C(=O)Nc1cccc(F)c1)[C@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606224 563170717 /nfs/dbraw/zinc/17/07/17/563170717.db2.gz RCYHQVAMWMWOCR-QHCPKHFHSA-N -1 0 486.653 6.753 1 30 JKEFRM CCCCCCCCN(C)S(=O)(=O)[N-]C(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C ZINC000043664078 563170860 /nfs/dbraw/zinc/17/08/60/563170860.db2.gz RIVDTGPKNYZKDA-UHFFFAOYSA-N -1 0 468.704 6.420 1 30 JKEFRM CCCCCCCCCOc1c(C(=O)Nc2nnn[n-]2)oc2c3ccccc3n(-c3ccccc3)c12 ZINC000044118124 563171694 /nfs/dbraw/zinc/17/16/94/563171694.db2.gz DIVJOEDGHWJHON-UHFFFAOYSA-N -1 0 486.576 6.272 1 30 JKEFRM O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[n-]1)C(F)(F)C(F)F ZINC000044181909 563171852 /nfs/dbraw/zinc/17/18/52/563171852.db2.gz KGGSEZFZFXZCAX-UHFFFAOYSA-N -1 0 470.341 5.533 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)C[C@@H](F)[P@@](=O)([O-])O ZINC000044221402 563172035 /nfs/dbraw/zinc/17/20/35/563172035.db2.gz ZYIGTSSYUUJSBA-DLPCIYJJSA-N -1 0 466.571 6.446 1 30 JKEFRM O=C(C=Cc1cccc2ccn(Cc3ccc4ccccc4c3)c21)[N-]S(=O)(=O)c1cccs1 ZINC000045253150 563181928 /nfs/dbraw/zinc/18/19/28/563181928.db2.gz BEQMJPPFUNGRON-OUKQBFOZSA-N -1 0 472.591 6.263 1 30 JKEFRM O=C(C=Cc1cccc2ccn(Cc3ccccc3-c3ccccc3)c21)[N-]S(=O)(=O)c1cccs1 ZINC000045253257 563182021 /nfs/dbraw/zinc/18/20/21/563182021.db2.gz BCXVIGXTTLNQNH-FOCLMDBBSA-N -1 0 498.629 6.777 1 30 JKEFRM CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@H](C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O ZINC000045301914 563186039 /nfs/dbraw/zinc/18/60/39/563186039.db2.gz OGMYSISNHDVLRS-XYSNWSGLSA-N -1 0 456.667 6.023 1 30 JKEFRM O=C(C=Cc1cccc2ccn(Cc3ccccc3C(F)(F)F)c21)[N-]S(=O)(=O)c1cccs1 ZINC000045316194 563187453 /nfs/dbraw/zinc/18/74/53/563187453.db2.gz ZSRUCIAUQMVCOW-ZHACJKMWSA-N -1 0 490.528 6.129 1 30 JKEFRM Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)[O-])c1 ZINC000045369962 563193605 /nfs/dbraw/zinc/19/36/05/563193605.db2.gz RTNUVYOOKJGYIN-LJAQVGFWSA-N -1 0 498.623 6.289 1 30 JKEFRM C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O)C2(C)C ZINC000045386678 563194547 /nfs/dbraw/zinc/19/45/47/563194547.db2.gz IEWHEHWXBLPFER-DAZKRMNKSA-N -1 0 454.607 6.213 1 30 JKEFRM C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1O)C2(C)C ZINC000045386686 563194572 /nfs/dbraw/zinc/19/45/72/563194572.db2.gz IEWHEHWXBLPFER-YCGSZVSWSA-N -1 0 454.607 6.213 1 30 JKEFRM Cc1ccccc1/N=C1/S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1c1ccccc1C ZINC000049112750 563202539 /nfs/dbraw/zinc/20/25/39/563202539.db2.gz QRMMSVPLEULSEG-RTJRSLRCSA-N -1 0 494.572 7.070 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049679983 563203093 /nfs/dbraw/zinc/20/30/93/563203093.db2.gz BNIDYMLULUVBAP-SRACOBAWSA-N -1 0 498.748 7.472 1 30 JKEFRM CCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000049783833 563203625 /nfs/dbraw/zinc/20/36/25/563203625.db2.gz NHWGXRZDJGKAKH-UHFFFAOYSA-N -1 0 468.554 6.002 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])n[nH]1 ZINC000049784822 563203752 /nfs/dbraw/zinc/20/37/52/563203752.db2.gz FIWRNZMEMMAYAC-UHFFFAOYSA-N -1 0 497.680 7.804 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC(=O)OC(=O)C3(C)C)[C@@H]12 ZINC000049872355 563204460 /nfs/dbraw/zinc/20/44/60/563204460.db2.gz AOGIKVONTDMIGX-NQMVXACGSA-N -1 0 484.677 6.408 1 30 JKEFRM N#CCOc1ccc(C(=O)[O-])cc1C(=O)/C=C/c1ccc(OCCCCOc2ccccc2)cc1 ZINC000058538240 563206974 /nfs/dbraw/zinc/20/69/74/563206974.db2.gz WBEPSBAFTHVJJQ-GXDHUFHOSA-N -1 0 471.509 5.421 1 30 JKEFRM O=C([O-])COc1ccccc1C(=O)/C=C/c1ccc(OCCCCOc2ccc(Cl)cc2)cc1 ZINC000058574747 563207532 /nfs/dbraw/zinc/20/75/32/563207532.db2.gz SFEWGPHCEYARMN-CXUHLZMHSA-N -1 0 480.944 5.938 1 30 JKEFRM C=C(C)[C@@](O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)[O-] ZINC000058582833 563207835 /nfs/dbraw/zinc/20/78/35/563207835.db2.gz FQQBBMUNHBMJPB-QEYQUZSWSA-N -1 0 456.667 6.333 1 30 JKEFRM N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1OCc1ccccc1 ZINC000058583655 563207958 /nfs/dbraw/zinc/20/79/58/563207958.db2.gz LZANSTWSRRTTES-FIBWVYCGSA-N -1 0 491.591 6.181 1 30 JKEFRM CC(C)C[C@H](C(=O)[O-])c1cc(C#Cc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000059287956 563209035 /nfs/dbraw/zinc/20/90/35/563209035.db2.gz CGWDWQRZMQTWCZ-VWLOTQADSA-N -1 0 472.453 7.265 1 30 JKEFRM CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000061863570 563209608 /nfs/dbraw/zinc/20/96/08/563209608.db2.gz WWYMHCFJQDYDTH-CPNUUYDXSA-N -1 0 476.510 5.055 1 30 JKEFRM CC[C@H](C)C(=O)C1=C([O-])C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000013308332 571696681 /nfs/dbraw/zinc/69/66/81/571696681.db2.gz NHAJHKARKKFXMR-DEOSSOPVSA-N -1 0 482.705 7.964 1 30 endogenous,in-man JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095619510 571798265 /nfs/dbraw/zinc/79/82/65/571798265.db2.gz RSYAFUAKPCXDDM-IXBIOFBCSA-N -1 0 454.695 7.010 1 30 endogenous,in-man JKEFRM CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])[C@@H](O)C[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]12 ZINC000100778024 571826540 /nfs/dbraw/zinc/82/65/40/571826540.db2.gz HFTWTHSIMCSLFQ-NIOLKMTOSA-N -1 0 486.693 5.383 1 30 endogenous,in-man JKEFRM CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])[C@@H](O)C[C@@]5(C)CC[C@@]4(C)[C@@]3(C)CC[C@H]12 ZINC000100778020 571826551 /nfs/dbraw/zinc/82/65/51/571826551.db2.gz HFTWTHSIMCSLFQ-MRWQUFDWSA-N -1 0 486.693 5.383 1 30 endogenous,in-man JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@H]3C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2[C@@]1(C)O ZINC000100782549 571837628 /nfs/dbraw/zinc/83/76/28/571837628.db2.gz LEDUTIHVUWXGHW-ACEDCLBLSA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)[O-])C[C@@]45O)[C@@]3(C)CC[C@H]12 ZINC000100783665 571840275 /nfs/dbraw/zinc/84/02/75/571840275.db2.gz FCVHQYZUEPQNJU-AYHYUQMCSA-N -1 0 486.693 5.528 1 30 endogenous,in-man JKEFRM CC1(C)[C@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)[O-])C[C@@]45O)[C@@]3(C)CC[C@H]12 ZINC000100783672 571840278 /nfs/dbraw/zinc/84/02/78/571840278.db2.gz FCVHQYZUEPQNJU-RFHUNSNCSA-N -1 0 486.693 5.528 1 30 endogenous,in-man JKEFRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937402 571849294 /nfs/dbraw/zinc/84/92/94/571849294.db2.gz QGJZLNKBHJESQX-WEDRWPACSA-N -1 0 456.711 7.090 1 30 endogenous,in-man JKEFRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937482 571850239 /nfs/dbraw/zinc/85/02/39/571850239.db2.gz SLWJVQQNDGLXTK-HEPWTLDQSA-N -1 0 470.694 6.124 1 30 endogenous,in-man JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]43C)[C@@H]2[C@]1(C)O ZINC000230093841 571853364 /nfs/dbraw/zinc/85/33/64/571853364.db2.gz LEDUTIHVUWXGHW-ISNDWWIYSA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM C[C@@]12C[C@H]3O[C@@H]1C[C@]1(C)C(=CC(=O)[C@H]4[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]14C)[C@@H]2C[C@@]3(C)C(=O)[O-] ZINC000085511322 574416636 /nfs/dbraw/zinc/41/66/36/574416636.db2.gz NGWKGSCSHDHHAJ-MELPGGPQSA-N -1 0 484.677 5.400 1 30 endogenous,in-man JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccoc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000100829772 581092539 /nfs/dbraw/zinc/09/25/39/581092539.db2.gz MQPPCPQKQLANLW-SANMLTNESA-N -1 0 458.620 6.214 1 30 JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(O)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000059586031 291554751 /nfs/dbraw/zinc/55/47/51/291554751.db2.gz FKAYNRSZPIPSRC-XRYBDGFRSA-N -1 0 498.704 6.259 1 30 biogenic,in-vitro JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000095914728 291554752 /nfs/dbraw/zinc/55/47/52/291554752.db2.gz FKUBIEWSGBVADJ-LDEPDHQBSA-N -1 0 456.667 5.736 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\C[C@H](CCCCC)CCC[C@H](CC(=O)[O-])CC1(c2ccccc2)CCCC1 ZINC000085506050 291576975 /nfs/dbraw/zinc/57/69/75/291576975.db2.gz WLRZDTSOJGFBJQ-QOAPMJSNSA-N -1 0 482.793 10.263 1 30 biogenic,in-vitro JKEFRM O=C(CCCCCCCCCCCCCCc1ccc2c(c1)OCO2)C1=C([O-])[C@@H](O)CCC1=O ZINC000014718784 291601628 /nfs/dbraw/zinc/60/16/28/291601628.db2.gz OLYYHIDILNPHGN-DEOSSOPVSA-N -1 0 472.622 6.134 1 30 biogenic,in-vitro JKEFRM C[C@H]1C(=O)CC[C@@H]2[C@]1(C=O)CC[C@H]1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)[O-])C[C@@H]4[C@]3(C)CC[C@@]12C ZINC000070454506 560048352 /nfs/dbraw/zinc/04/83/52/560048352.db2.gz BKYNLFQUTAXJLL-YKUURQEPSA-N -1 0 470.694 6.701 1 30 biogenic,in-vitro JKEFRM C/C(=C/Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1[O-])COC(=O)/C=C\c1ccc(O)cc1 ZINC000095909528 560059655 /nfs/dbraw/zinc/05/96/55/560059655.db2.gz YKTQNXNBVRMYNF-RUFAEZHQSA-N -1 0 486.520 5.151 1 30 biogenic,in-vitro JKEFRM CCCC[C@H]1CCC[C@H]2C#C[C@@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C=C([O-])[C@@H]2C1 ZINC000085631583 560067960 /nfs/dbraw/zinc/06/79/60/560067960.db2.gz MBZAICUWMVFMEG-WYIWCHJTSA-N -1 0 486.652 6.623 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\CCCCC[C@H](CC(=O)[O-])C[C@@]1(c2ccccc2)CCC2(CCCC2)C1 ZINC000085506004 560074595 /nfs/dbraw/zinc/07/45/95/560074595.db2.gz ARRSQHCHTVHXGJ-LXHPCIISSA-N -1 0 466.750 9.627 1 30 biogenic,in-vitro JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3=O)[C@H](C)C(=O)[O-] ZINC000039070239 560081979 /nfs/dbraw/zinc/08/19/79/560081979.db2.gz DVORYMAGXQGBQK-DYKXWUJBSA-N -1 0 468.634 5.576 1 30 biogenic,in-vitro JKEFRM CC1C(=O)C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)[O-])C[C@@H]4[C@]3(C)CC[C@]12C ZINC000033831835 560088599 /nfs/dbraw/zinc/08/85/99/560088599.db2.gz GAECCODNECFMOD-IPZWIKDTSA-N -1 0 470.694 7.328 1 30 biogenic,in-vitro JKEFRM CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000013547340 560219603 /nfs/dbraw/zinc/21/96/03/560219603.db2.gz MPDGHEJMBKOTSU-FZBZDSEXSA-N -1 0 470.694 6.413 1 30 biogenic,in-vitro JKEFRM CCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000001612694 562921593 /nfs/dbraw/zinc/92/15/93/562921593.db2.gz VUSCVHCFWRPBAB-UHFFFAOYSA-N -1 0 457.514 5.798 1 30 JKEFRM [O-]c1c(Br)cc(Br)cc1CN=Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000011565619 562957394 /nfs/dbraw/zinc/95/73/94/562957394.db2.gz MJSBGHQZRCOVHP-IFRROFPPSA-N -1 0 487.604 6.140 1 30 JKEFRM O=C([O-])CCCCO/N=C(/[C@@H](Cc1ccc(C(F)(F)F)cc1)n1ccnc1)C1CCCCC1 ZINC000011687209 562957460 /nfs/dbraw/zinc/95/74/60/562957460.db2.gz IUHMDZPSXPCUFY-HUXMSJMZSA-N -1 0 465.516 5.894 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1)[C@@H](C(=O)[O-])c1ccccc1 ZINC000011687177 562957463 /nfs/dbraw/zinc/95/74/63/562957463.db2.gz ORMOZCXJOWQKKH-AREMUKBSSA-N -1 0 454.574 5.477 1 30 JKEFRM O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)NC1=C(C(=O)c2ccccc2)CCCC1 ZINC000012358055 562959498 /nfs/dbraw/zinc/95/94/98/562959498.db2.gz JIQZXPNJCFZXNY-MHZLTWQESA-N -1 0 455.554 5.562 1 30 JKEFRM Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000013151868 562961776 /nfs/dbraw/zinc/96/17/76/562961776.db2.gz QTVFNUICLHWCHG-OAQYLSRUSA-N -1 0 490.386 5.155 3 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000013334867 562962035 /nfs/dbraw/zinc/96/20/35/562962035.db2.gz XZEKQUYJGSOILA-JBDXZHTESA-N -1 0 486.737 6.761 1 30 JKEFRM C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013472971 562966106 /nfs/dbraw/zinc/96/61/06/562966106.db2.gz CKIOTOMZKGPZHH-SQOVJYTMSA-N -1 0 472.610 5.297 1 30 JKEFRM COc1ccc([C@@H](O/N=C(\C)C(=O)[O-])c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 ZINC000013557790 562974006 /nfs/dbraw/zinc/97/40/06/562974006.db2.gz MNILOKVTRKSCCG-AYRFUNSJSA-N -1 0 456.498 5.389 1 30 JKEFRM C/C(CCC(=O)[O-])=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557742 562974019 /nfs/dbraw/zinc/97/40/19/562974019.db2.gz UUODXXOKNMRECJ-WVGJAKOGSA-N -1 0 460.574 6.693 1 30 JKEFRM C/C(CCC(=O)[O-])=N/O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557741 562974057 /nfs/dbraw/zinc/97/40/57/562974057.db2.gz UUODXXOKNMRECJ-ASYBXRLASA-N -1 0 460.574 6.693 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1)C1CCCCC1 ZINC000013557893 562974102 /nfs/dbraw/zinc/97/41/02/562974102.db2.gz CVTWTGDDDLTIFP-IOUPCVQUSA-N -1 0 468.553 6.675 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC=O ZINC000013558245 562974301 /nfs/dbraw/zinc/97/43/01/562974301.db2.gz IYGLJPSDBXIVAH-AVMMQJPNSA-N -1 0 454.695 7.608 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1)[C@@H](C(=O)[O-])c1cc(F)ccc1F ZINC000013732561 562985407 /nfs/dbraw/zinc/98/54/07/562985407.db2.gz HTEDINUDVZQVRJ-AREMUKBSSA-N -1 0 490.554 5.755 1 30 JKEFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C(C)C)cc1 ZINC000013739788 562986684 /nfs/dbraw/zinc/98/66/84/562986684.db2.gz SCEHLKHQOXLRJB-UHFFFAOYSA-N -1 0 490.629 5.627 1 30 JKEFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc([C@H](CC(=O)[N-]S(C)(=O)=O)c2ccccc2)cc1 ZINC000013756129 562988633 /nfs/dbraw/zinc/98/86/33/562988633.db2.gz IETLIFYTCVLLRL-HSZRJFAPSA-N -1 0 490.629 5.097 1 30 JKEFRM O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O ZINC000013761579 562990099 /nfs/dbraw/zinc/99/00/99/562990099.db2.gz RLCNRWRACMSPHG-KPKJPENVSA-N -1 0 459.885 5.767 1 30 JKEFRM C=CCOC(=O)NCc1c(Cl)nc(CCCC)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013823700 562998040 /nfs/dbraw/zinc/99/80/40/562998040.db2.gz ILLFHKQXBJYIKV-UHFFFAOYSA-N -1 0 481.980 5.705 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000013834901 563001157 /nfs/dbraw/zinc/00/11/57/563001157.db2.gz PIOVAGORKCSPRM-YNMBBTLGSA-N -1 0 468.678 6.477 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=C2C1)C=C[C@H]1[C@@]3(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]12C ZINC000013834922 563001204 /nfs/dbraw/zinc/00/12/04/563001204.db2.gz OTERWHWGILYGNL-WDJVMFSYSA-N -1 0 450.663 7.138 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000013834921 563001219 /nfs/dbraw/zinc/00/12/19/563001219.db2.gz GWHDHILFRQOENH-LXVVWVFGSA-N -1 0 454.695 7.298 1 30 JKEFRM CCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)[O-])cc1)C(C)(C)CCC2(C)C ZINC000013979958 563005129 /nfs/dbraw/zinc/00/51/29/563005129.db2.gz YDBKFMXGRBZHFV-URGPHPNLSA-N -1 0 465.634 6.948 1 30 JKEFRM CCCCCCCCCCCC[C@H](C)OC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263367 563005691 /nfs/dbraw/zinc/00/56/91/563005691.db2.gz IIGPXSONGFQDMF-QHCPKHFHSA-N -1 0 461.687 8.858 1 30 JKEFRM CC(C)=CCC/C(C)=C/C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc(O)c3c(=O)c21 ZINC000015252024 563011436 /nfs/dbraw/zinc/01/14/36/563011436.db2.gz FZFFGBOPCQADGY-QXTIMZJGSA-N -1 0 464.558 6.363 1 30 biogenic,in-vitro JKEFRM CCCCCC(O)(CCCCC)CCCCCCCCC1=C([O-])c2[nH]c(=O)ccc2C(=O)C1=O ZINC000016922830 563013266 /nfs/dbraw/zinc/01/32/66/563013266.db2.gz YQLPFERSLGJEMU-UHFFFAOYSA-N -1 0 473.654 6.579 1 30 JKEFRM CC1(C)CC[C@]2(C#N)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C(=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000025983346 563020962 /nfs/dbraw/zinc/02/09/62/563020962.db2.gz QIAYFKIDOJXFCU-RTGQUWHWSA-N -1 0 491.672 6.291 1 30 JKEFRM CCC/C(CC[C@@H]1CCCc2c(OCC(=O)[O-])cccc21)=N\OC(c1ccccc1)c1ccccc1 ZINC000026015053 563021789 /nfs/dbraw/zinc/02/17/89/563021789.db2.gz KIQINFVUCTVKNT-IENMMRBYSA-N -1 0 485.624 7.312 1 30 JKEFRM CCCCOc1ccc(C(=O)[O-])cc1C(=O)/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000026026522 563022135 /nfs/dbraw/zinc/02/21/35/563022135.db2.gz ITPLFFDLUUIOCI-MHWRWJLKSA-N -1 0 481.548 6.587 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 ZINC000026150451 563022413 /nfs/dbraw/zinc/02/24/13/563022413.db2.gz HFKHNDQUYWWANB-PMERELPUSA-N -1 0 472.650 7.629 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 ZINC000026150443 563022463 /nfs/dbraw/zinc/02/24/63/563022463.db2.gz HFKHNDQUYWWANB-SSEXGKCCSA-N -1 0 472.650 7.629 1 30 JKEFRM CC(C)(C)c1cc2c(cc1SC1=C([O-])O[C@](CCc3ccccc3)(c3ccccc3)CC1=O)CCC2 ZINC000026168332 563023105 /nfs/dbraw/zinc/02/31/05/563023105.db2.gz XWXHMEOOZHJJMY-YTTGMZPUSA-N -1 0 498.688 7.810 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3nccs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026383175 563026897 /nfs/dbraw/zinc/02/68/97/563026897.db2.gz BAFUFVWPKWEQNY-RUZDIDTESA-N -1 0 475.676 6.078 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@@](CCc3ccccn3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026386078 563026962 /nfs/dbraw/zinc/02/69/62/563026962.db2.gz MYIAPDIIGNMZFH-MHZLTWQESA-N -1 0 469.647 6.016 1 30 JKEFRM Cc1cnc(CC[C@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C([O-])O2)s1 ZINC000026390532 563027221 /nfs/dbraw/zinc/02/72/21/563027221.db2.gz YNMQUQPPNUZRTQ-AREMUKBSSA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1scnc1CC[C@]1(C(C)C)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)=C([O-])O1 ZINC000026397605 563027386 /nfs/dbraw/zinc/02/73/86/563027386.db2.gz FZVSEIOEFSDZOA-AREMUKBSSA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@@](CCc3ccc(N)cc3)(c3ccccc3)CC2=O)c1 ZINC000027195891 563041231 /nfs/dbraw/zinc/04/12/31/563041231.db2.gz PUGDUVZBIJDZBY-SSEXGKCCSA-N -1 0 487.665 7.212 1 30 JKEFRM Cc1ccc(C(C)(C)C)c(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(c3ccccc3)CC2=O)c1 ZINC000027199115 563041266 /nfs/dbraw/zinc/04/12/66/563041266.db2.gz TZSDTRGLGXPHPD-PMERELPUSA-N -1 0 488.649 7.335 1 30 JKEFRM Cc1ccc(C(C)C)c(SC2=C([O-])O[C@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 ZINC000027201553 563041483 /nfs/dbraw/zinc/04/14/83/563041483.db2.gz DJOJQYWRKJVVLJ-LJAQVGFWSA-N -1 0 458.623 7.455 1 30 JKEFRM CC/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027203224 563041504 /nfs/dbraw/zinc/04/15/04/563041504.db2.gz QMIRYAIGBBPWGB-WBWFXSCKSA-N -1 0 474.582 5.457 1 30 JKEFRM CCC/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027206137 563041676 /nfs/dbraw/zinc/04/16/76/563041676.db2.gz CARUBENMPHPZTJ-AZKKTWQGSA-N -1 0 488.609 5.848 1 30 JKEFRM CCC/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027206142 563041748 /nfs/dbraw/zinc/04/17/48/563041748.db2.gz CARUBENMPHPZTJ-PWFZDEGNSA-N -1 0 488.609 5.848 1 30 JKEFRM CC(C)(C)c1ccccc1SC1=C([O-])O[C@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000027210172 563041939 /nfs/dbraw/zinc/04/19/39/563041939.db2.gz GAKDJLGXKZRQKJ-LJAQVGFWSA-N -1 0 458.623 7.321 1 30 JKEFRM CC(C)(C)c1ccccc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000027210168 563041950 /nfs/dbraw/zinc/04/19/50/563041950.db2.gz GAKDJLGXKZRQKJ-GDLZYMKVSA-N -1 0 458.623 7.321 1 30 JKEFRM CC(C)c1ccc(O[C@@](C)(C(=O)[N-]S(=O)(=O)C(F)(F)F)[C@@H](C)c2ccc(Cl)cc2)cc1 ZINC000027548938 563045867 /nfs/dbraw/zinc/04/58/67/563045867.db2.gz ZCVPLBOTHLLRCC-VBKZILBWSA-N -1 0 477.932 6.211 1 30 JKEFRM CC(C)c1ccc(O[C@](C)(C(=O)[N-]S(=O)(=O)C(F)(F)F)[C@@H](C)c2ccc(Cl)cc2)cc1 ZINC000027548935 563045873 /nfs/dbraw/zinc/04/58/73/563045873.db2.gz ZCVPLBOTHLLRCC-XOBRGWDASA-N -1 0 477.932 6.211 1 30 JKEFRM CCc1ccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000027548409 563045922 /nfs/dbraw/zinc/04/59/22/563045922.db2.gz RPLPJAOUQLPEKR-NRFANRHFSA-N -1 0 457.514 5.559 1 30 JKEFRM C=C(C)C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])c(OCC)c1)c1ccccc1N1CCCCC1 ZINC000027564645 563047145 /nfs/dbraw/zinc/04/71/45/563047145.db2.gz ANBDSWDMWLLWAK-HSZRJFAPSA-N -1 0 450.579 5.140 1 30 JKEFRM O=C([O-])/C=N/O[C@H](c1cccc(-c2ccccc2OCc2ccc3ccccc3n2)c1)C1CCCCC1 ZINC000027748087 563051168 /nfs/dbraw/zinc/05/11/68/563051168.db2.gz YHBSDKDGCPWRII-SQROEYPTSA-N -1 0 494.591 7.189 1 30 JKEFRM CC(C)c1ccccc1SC1=C([O-])O[C@@](CCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O ZINC000027846372 563051763 /nfs/dbraw/zinc/05/17/63/563051763.db2.gz CBOUGZKHOQLTRR-MUUNZHRXSA-N -1 0 495.641 5.543 1 30 JKEFRM CC(C)c1ccccc1SC1=C([O-])O[C@](CCCC(=O)N2CCOCC2)(c2ccccc2)CC1=O ZINC000027846381 563051792 /nfs/dbraw/zinc/05/17/92/563051792.db2.gz CBOUGZKHOQLTRR-NDEPHWFRSA-N -1 0 495.641 5.543 1 30 JKEFRM O=S(=O)(c1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[n-]1)C(F)(F)C(F)F ZINC000028220244 563057897 /nfs/dbraw/zinc/05/78/97/563057897.db2.gz QZGZHZBSWXSFEW-UHFFFAOYSA-N -1 0 452.351 5.394 1 30 JKEFRM C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1 ZINC000028256467 563059227 /nfs/dbraw/zinc/05/92/27/563059227.db2.gz QHBPJZLFILXURM-DTOLVWKLSA-N -1 0 492.612 6.487 1 30 JKEFRM CCCC/C(C)=C/C=C(\C)C(=O)c1c([O-])cc([C@@H](C)Cc2cccc(NC(=O)OC)c2)oc1=O ZINC000028374138 563062547 /nfs/dbraw/zinc/06/25/47/563062547.db2.gz BGLUGQYSSKZLMR-BXKXWNJISA-N -1 0 467.562 6.135 1 30 JKEFRM O=C([N-]S(=O)(=O)c1ccc(Br)c(Br)c1)c1ccc(Cl)cc1Cl ZINC000028457126 563064226 /nfs/dbraw/zinc/06/42/26/563064226.db2.gz GOQDBYBURLSMDX-UHFFFAOYSA-N -1 0 487.984 5.212 1 30 JKEFRM C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000028475079 563065924 /nfs/dbraw/zinc/06/59/24/563065924.db2.gz RFVJOFBDXHQCBK-QUALYTPQSA-N -1 0 458.598 7.788 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000028637198 563071864 /nfs/dbraw/zinc/07/18/64/563071864.db2.gz XRICJCSDSSJSBM-JOQCCHAVSA-N -1 0 490.732 7.233 1 30 JKEFRM C/C(=N\OCC1CC1)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702571 563074709 /nfs/dbraw/zinc/07/47/09/563074709.db2.gz GGYGEWKZGRFPEZ-BULNNFJJSA-N -1 0 462.546 5.317 1 30 JKEFRM O=C(C=Cc1ccc(F)cc1)c1ccc(NC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)cc1 ZINC000028712207 563076871 /nfs/dbraw/zinc/07/68/71/563076871.db2.gz KCYRRUIZQICGEM-LZWSPWQCSA-N -1 0 458.898 5.090 1 30 JKEFRM O=C(/C=C/c1ccc(OCc2ccccc2)c(I)c1)c1ccccc1[O-] ZINC000028713578 563077386 /nfs/dbraw/zinc/07/73/86/563077386.db2.gz ZVDKVVBXOVUKNG-ZRDIBKRKSA-N -1 0 456.279 5.472 1 30 JKEFRM Cc1cc(OC/C=C\[C@H](C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823266 563081539 /nfs/dbraw/zinc/08/15/39/563081539.db2.gz BKKQLMVEJSFFIA-BBIZLLLXSA-N -1 0 492.369 5.386 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(N[C@@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897553 563085783 /nfs/dbraw/zinc/08/57/83/563085783.db2.gz SXFYSRMCZRZBKE-INIZCTEOSA-N -1 0 455.489 5.863 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCC(=O)[O-])c2C#N)cc1 ZINC000028897478 563085823 /nfs/dbraw/zinc/08/58/23/563085823.db2.gz KLJOAWKZRANTLD-UHFFFAOYSA-N -1 0 455.489 5.865 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3cc(Cl)ccc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897679 563085875 /nfs/dbraw/zinc/08/58/75/563085875.db2.gz GKPCZGZPLOGYCG-MRXNPFEDSA-N -1 0 471.944 6.378 1 30 JKEFRM O=S(=O)([N-]c1ccc(Cl)cc1/C(=N/OC1CCCCC1)c1ccccc1)C(F)(F)F ZINC000028976964 563090165 /nfs/dbraw/zinc/09/01/65/563090165.db2.gz COFOJVKYRRUKNP-NCELDCMTSA-N -1 0 460.905 5.703 1 30 JKEFRM CC/C(=N\OCc1ccccc1C(F)(F)F)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977106 563090211 /nfs/dbraw/zinc/09/02/11/563090211.db2.gz BBVJGMCAESRHIX-CVKSISIWSA-N -1 0 488.837 5.951 1 30 JKEFRM C/C(=N\Oc1ccc(Br)cc1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977229 563090252 /nfs/dbraw/zinc/09/02/52/563090252.db2.gz KOWAHOGJVDUORL-ZVBGSRNCSA-N -1 0 471.682 5.167 1 30 JKEFRM C/C(=N\Oc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977238 563090266 /nfs/dbraw/zinc/09/02/66/563090266.db2.gz JSOPEDVBYNWRCP-PGGKNCGUSA-N -1 0 460.783 5.423 1 30 JKEFRM CC/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000028977122 563090281 /nfs/dbraw/zinc/09/02/81/563090281.db2.gz XICHYAWEIICOGX-BUVRLJJBSA-N -1 0 489.730 6.239 1 30 JKEFRM CC(C)(C)c1cc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc(C(C)(C)C)c1O ZINC000029038273 563090688 /nfs/dbraw/zinc/09/06/88/563090688.db2.gz XTJSREQMJIUFPW-MAXIIEAYSA-N -1 0 481.618 5.300 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000029392638 563101826 /nfs/dbraw/zinc/10/18/26/563101826.db2.gz OQLDDXDMTOPTDO-QALSDZMNSA-N -1 0 468.678 7.104 1 30 JKEFRM CC(C)c1ccc2c(CCCCN=NC(=S)Nc3ccc(Cl)cc3)cc(C(=O)[O-])c-2cc1 ZINC000029405322 563102831 /nfs/dbraw/zinc/10/28/31/563102831.db2.gz RNGFXWFDRCPTKO-MZJWZYIUSA-N -1 0 468.022 6.973 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC=O ZINC000029478791 563105075 /nfs/dbraw/zinc/10/50/75/563105075.db2.gz IYGLJPSDBXIVAH-FXRMYFSISA-N -1 0 454.695 7.608 1 30 JKEFRM Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])c(Cl)cc1[C@@H](C#N)c1ccc(Cl)cc1 ZINC000029556599 563106631 /nfs/dbraw/zinc/10/66/31/563106631.db2.gz GVBSSRXXSNSBIG-KRWDZBQOSA-N -1 0 480.178 7.222 1 30 JKEFRM C=CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@@H](C)CC[C@]4(C(=O)[O-])CC[C@@]23C)C1(C)C ZINC000031829703 563108513 /nfs/dbraw/zinc/10/85/13/563108513.db2.gz QHRJGWIPFKIWOB-PFBPYPRUSA-N -1 0 496.776 8.300 1 30 JKEFRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1ccccc1 ZINC000034717741 563114805 /nfs/dbraw/zinc/11/48/05/563114805.db2.gz LJGDCLTTWGLBPY-UHFFFAOYSA-N -1 0 458.461 5.402 1 30 JKEFRM COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3ccccc3)=C([O-])O2)cc1Cl ZINC000035013157 563118274 /nfs/dbraw/zinc/11/82/74/563118274.db2.gz GJUGMDWQEUZCFN-VWLOTQADSA-N -1 0 459.007 6.719 1 30 JKEFRM CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656622 563120257 /nfs/dbraw/zinc/12/02/57/563120257.db2.gz LNYFQOHNFIKCJR-WTTGCPTKSA-N -1 0 458.539 5.588 1 30 JKEFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(-c3ccccc3)ccc21 ZINC000036153303 563122813 /nfs/dbraw/zinc/12/28/13/563122813.db2.gz FKTYCPRTBQEJFB-WEWMWRJBSA-N -1 0 484.621 5.223 1 30 JKEFRM CCCCCCCCCCCCCCCCCCOC[C@@H](CCc1nnn[n-]1)NC(C)=O ZINC000036144471 563122845 /nfs/dbraw/zinc/12/28/45/563122845.db2.gz FRBLQYPFUNBSEF-XMMPIXPASA-N -1 0 451.700 5.915 1 30 JKEFRM CCCCCCCCCCCCCCCCCCOC[C@H](CCc1nnn[n-]1)NC(C)=O ZINC000036144473 563122849 /nfs/dbraw/zinc/12/28/49/563122849.db2.gz FRBLQYPFUNBSEF-DEOSSOPVSA-N -1 0 451.700 5.915 1 30 JKEFRM C=CCc1cc(Cn2c(CC)nc3c2nc(C)cc3C)ccc1O[C@@H](C(=O)[O-])c1ccccc1 ZINC000036175903 563123207 /nfs/dbraw/zinc/12/32/07/563123207.db2.gz XQYWOPDIQWBIKC-AREMUKBSSA-N -1 0 455.558 5.592 1 30 JKEFRM CC(C)(Cc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242604 563124903 /nfs/dbraw/zinc/12/49/03/563124903.db2.gz OQZXYHKQDDFAIU-RQIURUPPSA-N -1 0 452.526 5.203 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(cc(C(=O)[O-])n3CCC)c2)cc1 ZINC000036310681 563125692 /nfs/dbraw/zinc/12/56/92/563125692.db2.gz MXQIVRVUVIZLKW-UHFFFAOYSA-N -1 0 479.617 6.679 1 30 JKEFRM CCCCCCCCCCCCSC([O-])=NC(=O)Oc1c(OC)cc(OC)cc1OC ZINC000036349817 563126710 /nfs/dbraw/zinc/12/67/10/563126710.db2.gz SXBMZFPINRHRDM-UHFFFAOYSA-N -1 0 455.617 6.575 1 30 JKEFRM CCCCCCCCCCCC[C@@H](C)SC([O-])=NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349758 563126726 /nfs/dbraw/zinc/12/67/26/563126726.db2.gz OHHALAJLLJEUTC-HSZRJFAPSA-N -1 0 477.755 9.575 1 30 JKEFRM CC1C(=O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)[O-])CC[C@@]3(C)CC[C@@]12C ZINC000036385203 563128565 /nfs/dbraw/zinc/12/85/65/563128565.db2.gz KQJSQWZMSAGSHN-WQBJYAPPSA-N -1 0 450.619 6.698 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142669 563131461 /nfs/dbraw/zinc/13/14/61/563131461.db2.gz PULYGNHSSUPCKL-QHCPKHFHSA-N -1 0 479.581 5.484 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N(C)C ZINC000038146863 563131819 /nfs/dbraw/zinc/13/18/19/563131819.db2.gz QFMQEDZWRFKWDJ-GDLZYMKVSA-N -1 0 497.701 6.900 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)[O-])n(CCC)c1C ZINC000038155585 563132545 /nfs/dbraw/zinc/13/25/45/563132545.db2.gz JSJZBVLLZODQDM-UHFFFAOYSA-N -1 0 461.731 8.586 1 30 JKEFRM CCCCCCCCCCCCOc1ccc(C(=O)c2c3ccccc3n(C)c2C(=O)[O-])cc1 ZINC000038158688 563132923 /nfs/dbraw/zinc/13/29/23/563132923.db2.gz NOCQUGBQJGHTCT-UHFFFAOYSA-N -1 0 463.618 7.407 1 30 JKEFRM N#Cc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1 ZINC000038859089 563135722 /nfs/dbraw/zinc/13/57/22/563135722.db2.gz GWGJULRGKVMITG-UHFFFAOYSA-N -1 0 454.722 5.507 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040412907 563141099 /nfs/dbraw/zinc/14/10/99/563141099.db2.gz JJQRMSDHRZJVFV-UHFFFAOYSA-N -1 0 494.679 5.515 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000040565480 563145561 /nfs/dbraw/zinc/14/55/61/563145561.db2.gz YBQNDQPJEDCKNJ-VWOBNRNXSA-N -1 0 483.693 6.882 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000040762572 563147814 /nfs/dbraw/zinc/14/78/14/563147814.db2.gz VZRIIPWYZCJJHH-ZEQHNGQBSA-N -1 0 485.709 6.674 1 30 JKEFRM CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)[O-] ZINC000040847903 563149467 /nfs/dbraw/zinc/14/94/67/563149467.db2.gz YDFXLGZNMAZWPZ-OAQYLSRUSA-N -1 0 481.021 6.928 1 30 JKEFRM C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3cc(C(=O)[O-])ccc3c2)c(Cl)c1Cl ZINC000040934089 563157149 /nfs/dbraw/zinc/15/71/49/563157149.db2.gz FBEVHOKDFBXWGV-UHFFFAOYSA-N -1 0 472.324 6.011 1 30 JKEFRM C=C(CO)[C@@H]1CC[C@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]21C ZINC000040951829 563159724 /nfs/dbraw/zinc/15/97/24/563159724.db2.gz JFCYFLMAPFEZKC-XDPIHHSESA-N -1 0 456.711 7.401 1 30 JKEFRM CCC1(CC)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)[N-]S(C)(=O)=O)n2C1 ZINC000043020384 563164999 /nfs/dbraw/zinc/16/49/99/563164999.db2.gz CVXUNMJWDZEXJI-UHFFFAOYSA-N -1 0 485.049 6.297 1 30 JKEFRM CCCCCCCCCCCCCCCc1nc2c(cc(S(=O)(=O)[O-])c3ccccc23)o1 ZINC000043279090 563169160 /nfs/dbraw/zinc/16/91/60/563169160.db2.gz AYFKFDACBWTTLX-UHFFFAOYSA-N -1 0 459.652 7.861 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000043278918 563169196 /nfs/dbraw/zinc/16/91/96/563169196.db2.gz BVLFLWVSPFWKKS-UHFFFAOYSA-N -1 0 461.668 7.506 1 30 JKEFRM CCCCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(OC)cc2)c1 ZINC000043307858 563169478 /nfs/dbraw/zinc/16/94/78/563169478.db2.gz BNFGNYHDNXFSFB-UHFFFAOYSA-N -1 0 475.651 6.348 1 30 JKEFRM CCCCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000043307856 563169524 /nfs/dbraw/zinc/16/95/24/563169524.db2.gz NAJMBELVXFAMBT-UHFFFAOYSA-N -1 0 470.635 6.211 1 30 JKEFRM CCCCCCCCCCOC[C@@H](CCC(=O)[O-])NC(=O)C(=O)CCCCCCCCCC ZINC000043361932 563169558 /nfs/dbraw/zinc/16/95/58/563169558.db2.gz KCTJVYVWDZSAEI-XMMPIXPASA-N -1 0 469.707 6.593 1 30 JKEFRM CCCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])COP(=O)([O-])[O-] ZINC000043462868 563170059 /nfs/dbraw/zinc/17/00/59/563170059.db2.gz MVCZDGXFHMXEKK-OAQYLSRUSA-N -1 0 450.601 5.191 1 30 JKEFRM CCCCCCCCCCCC(=O)c1ccc([O-])c(C(=O)Nc2nc3ccccc3s2)c1 ZINC000043504268 563170214 /nfs/dbraw/zinc/17/02/14/563170214.db2.gz UJCQFKPTTQEFMT-UHFFFAOYSA-N -1 0 452.620 7.358 1 30 JKEFRM CCCCCCCCCCCCCC[NH+]1CCN(C(=O)c2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000043640852 563170793 /nfs/dbraw/zinc/17/07/93/563170793.db2.gz SQRCRMYSWTYSAM-UHFFFAOYSA-N -1 0 470.658 5.901 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[P@@](=O)([O-])O ZINC000043640875 563170837 /nfs/dbraw/zinc/17/08/37/563170837.db2.gz JNUUDFKQPGFDJO-LOSJGSFVSA-N -1 0 483.630 5.734 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CCC)c1C ZINC000043845831 563171137 /nfs/dbraw/zinc/17/11/37/563171137.db2.gz MJIFWLZKIYRNFD-UHFFFAOYSA-N -1 0 475.758 8.976 1 30 JKEFRM CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-] ZINC000043989841 563171491 /nfs/dbraw/zinc/17/14/91/563171491.db2.gz ICWBMIRCGJGFMF-QFIPXVFZSA-N -1 0 464.628 5.581 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@H](F)[P@@](=O)([O-])O ZINC000044018206 563171505 /nfs/dbraw/zinc/17/15/05/563171505.db2.gz YRZFDGAGYVFBGZ-XMHHWPDXSA-N -1 0 452.544 5.791 1 30 JKEFRM CCCCCCCCCCc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1 ZINC000044220776 563171975 /nfs/dbraw/zinc/17/19/75/563171975.db2.gz NXJKWSVTBPUBDR-UHFFFAOYSA-N -1 0 457.614 7.987 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5CO)[C@@H]12 ZINC000044403943 563172462 /nfs/dbraw/zinc/17/24/62/563172462.db2.gz RKMUCNGZSACLLA-FEEJLABUSA-N -1 0 472.710 5.918 1 30 JKEFRM Cc1ccc(Cn2ccc3cccc(C=CC(=O)[N-]S(=O)(=O)c4cccs4)c32)cc1C ZINC000045245200 563181666 /nfs/dbraw/zinc/18/16/66/563181666.db2.gz BMDNYIKPUSORHV-ZHACJKMWSA-N -1 0 450.585 5.727 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC(=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000045285900 563183869 /nfs/dbraw/zinc/18/38/69/563183869.db2.gz LIDJCFCDWNZAOL-XCUGSFFWSA-N -1 0 468.678 6.959 1 30 JKEFRM CCn1c2ccccc2c2cc(/C=C3\S/C(=N\c4ccccc4)N([C@H](C(=O)[O-])C(C)C)C3=O)ccc21 ZINC000045290338 563184854 /nfs/dbraw/zinc/18/48/54/563184854.db2.gz OJZATLJFZFSVHX-DNTOQUAGSA-N -1 0 497.620 6.528 1 30 JKEFRM N#Cc1c(N)nc(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccc(Cl)cc1 ZINC000045290110 563184859 /nfs/dbraw/zinc/18/48/59/563184859.db2.gz WQDXQFDMQMUWGL-UHFFFAOYSA-N -1 0 465.896 6.002 1 30 JKEFRM COc1ccc(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)nc(N)c2C#N)cc1 ZINC000045290107 563184869 /nfs/dbraw/zinc/18/48/69/563184869.db2.gz FOAYPEKCSDRYPX-UHFFFAOYSA-N -1 0 461.477 5.357 1 30 JKEFRM Cc1cccc([C@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)[O-])c1 ZINC000045356613 563192420 /nfs/dbraw/zinc/19/24/20/563192420.db2.gz PZUIPRHJTPPKCO-NDEPHWFRSA-N -1 0 484.596 5.980 1 30 JKEFRM Cc1cc(C)cc([C@H](CC(C)C)NC(=O)c2cc(COc3ccc(C#N)cc3)ccc2CCC(=O)[O-])c1 ZINC000045366976 563193188 /nfs/dbraw/zinc/19/31/88/563193188.db2.gz XWKSWMRPJUAMIZ-LJAQVGFWSA-N -1 0 498.623 6.289 1 30 JKEFRM C=C1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000045496804 563195841 /nfs/dbraw/zinc/19/58/41/563195841.db2.gz SFPUEIBAFNRBBA-JIXSQKAMSA-N -1 0 452.723 8.429 1 30 JKEFRM 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/C(=N/O)C[C@]43C)[C@@H]2[C@H]1C ZINC000048998254 563196619 /nfs/dbraw/zinc/19/66/19/563196619.db2.gz XDXUYTDNPPITHR-HNQVYAIISA-N -1 0 469.710 7.559 1 30 in-vivo JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)(C)O ZINC000048998529 563196652 /nfs/dbraw/zinc/19/66/52/563196652.db2.gz DZPUCNLUXQSVQK-SXHVIGTBSA-N -1 0 486.737 6.905 1 30 JKEFRM CC1(C)CC[C@]2(C)CC[C@]3(C(=O)[O-])C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000049111061 563202272 /nfs/dbraw/zinc/20/22/72/563202272.db2.gz KRRNXNGXUHDMAK-HJKSOPQOSA-N -1 0 470.694 6.413 1 30 JKEFRM CCCCCCCCCCCCCCCCNc1ccc(C(=O)NCCS(=O)(=O)[O-])cc1 ZINC000049589439 563203067 /nfs/dbraw/zinc/20/30/67/563203067.db2.gz BILNUQCYDUNGEQ-UHFFFAOYSA-N -1 0 468.704 6.197 1 30 JKEFRM C=CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(=C)C)CC[C@]4(C(=O)[O-])CC[C@]23C)C1(C)C ZINC000049678692 563203091 /nfs/dbraw/zinc/20/30/91/563203091.db2.gz NZGXRABOGZXKLL-GNUDLIQJSA-N -1 0 496.776 8.036 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000049695353 563203188 /nfs/dbraw/zinc/20/31/88/563203188.db2.gz QUCAMVYPUSMDPX-UHFFFAOYSA-N -1 0 498.704 8.319 1 30 JKEFRM CCCCCCCCCCCCCC(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O ZINC000049695227 563203222 /nfs/dbraw/zinc/20/32/22/563203222.db2.gz VKVNZKQQPJVBQG-UHFFFAOYSA-N -1 0 470.650 7.538 1 30 JKEFRM CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OC[C@@H](O)CO ZINC000049781428 563203573 /nfs/dbraw/zinc/20/35/73/563203573.db2.gz TURMXXBJFWCGKW-BJKOFHAPSA-N -1 0 498.638 5.112 1 30 JKEFRM CCCCCCCCCn1c(=O)c2ccccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc21 ZINC000049781305 563203577 /nfs/dbraw/zinc/20/35/77/563203577.db2.gz MUFMZCVIZNOACI-UHFFFAOYSA-N -1 0 487.484 7.218 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ncco2)cc1 ZINC000049808295 563204337 /nfs/dbraw/zinc/20/43/37/563204337.db2.gz FFDMGLZTAIFMHH-UHFFFAOYSA-N -1 0 476.620 5.612 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]12 ZINC000049881397 563204575 /nfs/dbraw/zinc/20/45/75/563204575.db2.gz HYUVCYJJSYHHSW-PYIFJILSSA-N -1 0 472.710 6.060 1 30 JKEFRM C=C(C)[C@@](O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)[O-] ZINC000058582077 563207791 /nfs/dbraw/zinc/20/77/91/563207791.db2.gz KTOLWQCZNYCQTO-SHAFGOBASA-N -1 0 456.667 6.189 1 30 JKEFRM C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000095619508 571798334 /nfs/dbraw/zinc/79/83/34/571798334.db2.gz RSYAFUAKPCXDDM-JMPPXCCLSA-N -1 0 454.695 7.010 1 30 endogenous,in-man JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]43C)[C@H]2[C@@]1(C)O ZINC000261496894 571862261 /nfs/dbraw/zinc/86/22/61/571862261.db2.gz LEDUTIHVUWXGHW-YFVZDPNNSA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM C[C@@]12C[C@H]3O[C@@H]1C[C@]1(C)C(=CC(=O)[C@@H]4[C@@]1(C)CC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]14C)[C@@H]2C[C@@]3(C)C(=O)[O-] ZINC000095619183 574417065 /nfs/dbraw/zinc/41/70/65/574417065.db2.gz NGWKGSCSHDHHAJ-GMPDLKBLSA-N -1 0 484.677 5.400 1 30 endogenous,in-man JKEFRM C/C(=C\Cc1c(O)ccc(C(=O)/C=C\c2ccc(O)cc2)c1[O-])COC(=O)/C=C\c1ccc(O)cc1 ZINC000095909529 291551521 /nfs/dbraw/zinc/55/15/21/291551521.db2.gz YKTQNXNBVRMYNF-WJYKCRFGSA-N -1 0 486.520 5.151 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@](O)(C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000095909365 291553423 /nfs/dbraw/zinc/55/34/23/291553423.db2.gz UTPZDJKEZVYWGA-RZLZQMHHSA-N -1 0 490.725 6.321 1 30 biogenic,in-vitro JKEFRM C=C1CC[C@@H]2[C@@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1CC[C@H](C)CCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000035999090 291554365 /nfs/dbraw/zinc/55/43/65/291554365.db2.gz SLUZPAKLAPWHGG-LHLWPZQGSA-N -1 0 484.633 6.324 1 30 biogenic,in-vitro JKEFRM C=C1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000070454184 291554750 /nfs/dbraw/zinc/55/47/50/291554750.db2.gz SFPUEIBAFNRBBA-AKMRSUKBSA-N -1 0 452.723 8.429 1 30 biogenic,in-vitro JKEFRM CC(C)(C=O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CC(=O)[O-] ZINC000095918591 291568819 /nfs/dbraw/zinc/56/88/19/291568819.db2.gz BUXSYCWKLKUTID-CFYIDONUSA-N -1 0 456.711 7.688 1 30 biogenic,in-vitro JKEFRM CC1(C)C[C@@H]2C3=CC[C@H]4[C@@](C)(CC[C@@H]5[C@](C)(C=O)[C@H](O)CC[C@@]45C)[C@]3(C)CC[C@@]2(C(=O)[O-])C[C@@H]1O ZINC000070454323 291569319 /nfs/dbraw/zinc/56/93/19/291569319.db2.gz MFGKQCGZFKURGT-BMLJFFICSA-N -1 0 486.693 5.383 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\CCCCC[C@H](CC1(c2ccccc2)CCCC1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505926 291576393 /nfs/dbraw/zinc/57/63/93/291576393.db2.gz CIRGOMPZZXQZIF-ZIZNZUIRSA-N -1 0 456.711 8.063 1 30 biogenic,in-vitro JKEFRM CCCCCCCC(=O)C=C([O-])c1ccc2c(c1)cc(OC)c(O)c2Cc1ccc2ccccc2c1 ZINC000085630756 291577508 /nfs/dbraw/zinc/57/75/08/291577508.db2.gz IWKJXMYVMNWVRJ-UHFFFAOYSA-N -1 0 482.620 7.800 1 30 biogenic,in-vitro JKEFRM CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000070454153 291579378 /nfs/dbraw/zinc/57/93/78/291579378.db2.gz ACAIXFRHKJUBOS-YYDJUVGSSA-N -1 0 472.710 8.983 1 30 biogenic,in-vitro JKEFRM CCC[C@@H](CC(=O)[O-])C1=C2O[C@H](C)[C@@H](C)C(=O)C2C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O ZINC000014919201 291582582 /nfs/dbraw/zinc/58/25/82/291582582.db2.gz QQXZVMNNNKYCKQ-QRVBRYPASA-N -1 0 458.595 5.849 1 30 biogenic,in-vitro JKEFRM O=C(C=Cc1ccc(O)c(-c2cc(CCC(=O)c3ccccc3O)ccc2O)c1)c1ccccc1[O-] ZINC000095912875 291601095 /nfs/dbraw/zinc/60/10/95/291601095.db2.gz LXFWAEYIKKRNJT-LCYFTJDESA-N -1 0 480.516 5.888 1 30 biogenic,in-vitro JKEFRM COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccccc1 ZINC000008617897 523786056 /nfs/dbraw/zinc/78/60/56/523786056.db2.gz BLYOIVXXTIAFFL-ZHUSSGSBSA-N -1 0 482.945 5.549 1 30 in-vitro JKEFRM CC1C(=O)C(=O)C[C@@H]2[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O ZINC000070455294 560047432 /nfs/dbraw/zinc/04/74/32/560047432.db2.gz AKFATGQUBGJUCG-YURCUGNYSA-N -1 0 470.650 6.116 1 30 biogenic,in-vitro JKEFRM CC1C(=O)C(=O)C=C2[C@@H]3CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000095919249 560054556 /nfs/dbraw/zinc/05/45/56/560054556.db2.gz GWXSHQWMMUKHDX-IDTHLAMLSA-N -1 0 454.651 6.858 1 30 biogenic,in-vitro JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H](C(=C)CC/C=C(\C)C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC(=O)OC ZINC000095918583 560055024 /nfs/dbraw/zinc/05/50/24/560055024.db2.gz FCJMSYBZNPUJID-XSDUFFGSSA-N -1 0 484.721 7.748 1 30 biogenic,in-vitro JKEFRM CCCCCC/C=C\C[C@H](CCC[C@H](CCc1ccccc1)CC(=O)[O-])CCc1ccccc1 ZINC000085505980 560074586 /nfs/dbraw/zinc/07/45/86/560074586.db2.gz LPVBVBOICVITEL-PPUXZFEMSA-N -1 0 462.718 9.046 1 30 biogenic,in-vitro JKEFRM N#Cc1ccccc1CN(C(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003625553 562927422 /nfs/dbraw/zinc/92/74/22/562927422.db2.gz UKMPXMCKBVOOOJ-QFIPXVFZSA-N -1 0 453.325 5.203 1 30 JKEFRM C=CCN(c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1)[C@H](C(=O)[O-])c1ccccc1 ZINC000003797704 562928400 /nfs/dbraw/zinc/92/84/00/562928400.db2.gz ORMOZCXJOWQKKH-SANMLTNESA-N -1 0 454.574 5.477 1 30 JKEFRM O=C([O-])C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1 ZINC000003948047 562930542 /nfs/dbraw/zinc/93/05/42/562930542.db2.gz HXVDQTDBVMYWOO-UHFFFAOYSA-N -1 0 463.305 5.312 1 30 JKEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCCC2=O)cc1 ZINC000003959362 562930989 /nfs/dbraw/zinc/93/09/89/562930989.db2.gz GHMRBUBIBNSQPM-UHFFFAOYSA-N -1 0 492.663 5.155 1 30 JKEFRM CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000006716422 562938099 /nfs/dbraw/zinc/93/80/99/562938099.db2.gz FHGDUTQCJGHDMD-UHFFFAOYSA-N -1 0 495.598 7.385 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000013334845 562962030 /nfs/dbraw/zinc/96/20/30/562962030.db2.gz DGVHJZPQGFRVEC-JBDXZHTESA-N -1 0 484.721 6.537 1 30 JKEFRM C#C[C@H](O)/C=C/CCCCCC#C/C=C/[C@@H](O)CCCCCCCCCCC/C=C\C#CC(=O)[O-] ZINC000013327041 562962031 /nfs/dbraw/zinc/96/20/31/562962031.db2.gz BUDYGGALOGHSBM-KKTIOCKISA-N -1 0 480.689 6.343 1 30 JKEFRM Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC000013555536 562973711 /nfs/dbraw/zinc/97/37/11/562973711.db2.gz PJPHMKHGQPLJID-QGZVFWFLSA-N -1 0 480.178 7.222 1 30 JKEFRM O=C([O-])/C(=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)c1ccccc1 ZINC000013557726 562974029 /nfs/dbraw/zinc/97/40/29/562974029.db2.gz AEVHAKXZQAPBIQ-SJIZXQCZSA-N -1 0 494.591 6.941 1 30 JKEFRM C/C(CCCC(=O)[O-])=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1 ZINC000013557743 562974050 /nfs/dbraw/zinc/97/40/50/562974050.db2.gz WLKDVXOCHKSZQO-NYRFQVNLSA-N -1 0 474.601 7.083 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1ccc(OCc2ccc3ccccc3n2)c2ccccc21)C1CCCCC1 ZINC000013557895 562974068 /nfs/dbraw/zinc/97/40/68/562974068.db2.gz YQPRRQPEUKBNFN-IOUPCVQUSA-N -1 0 468.553 6.675 1 30 JKEFRM C/C(=N\O[C@H](c1ccc(OCc2nc(-c3ccccc3)cs2)cc1)C1CCCCC1)C(=O)[O-] ZINC000013557827 562974070 /nfs/dbraw/zinc/97/40/70/562974070.db2.gz VFUYXLYPZOUDSL-QMFOPCRCSA-N -1 0 464.587 6.488 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1cc2cc(OCc3ccc4ccccc4n3)ccc2o1)C1CCCCC1 ZINC000013557907 562974074 /nfs/dbraw/zinc/97/40/74/562974074.db2.gz HXOWRJYYWWPLFS-QVWXPNIWSA-N -1 0 458.514 6.268 1 30 JKEFRM C/C(=N\O[C@@H](c1cc2cc(OCc3ccc4ccccc4n3)ccc2s1)C1CCCCC1)C(=O)[O-] ZINC000013557897 562974076 /nfs/dbraw/zinc/97/40/76/562974076.db2.gz SYPKJOBLUOLSOD-BIAHDLMSSA-N -1 0 488.609 7.127 1 30 JKEFRM C/C(=N\O[C@H](c1cc2ccc(OCc3ccc4ccccc4n3)cc2s1)C1CCCCC1)C(=O)[O-] ZINC000013557898 562974091 /nfs/dbraw/zinc/97/40/91/562974091.db2.gz MBNCFBMQPQMMSI-MLEMOKSJSA-N -1 0 488.609 7.127 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)[O-])CC[C@]32C)[C@@]1(C)CCC#N ZINC000013558244 562974287 /nfs/dbraw/zinc/97/42/87/562974287.db2.gz SXPZSMMJUUHTBE-MTCIRRIFSA-N -1 0 451.695 7.788 1 30 JKEFRM COC1=C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)C1=O ZINC000013558253 562974312 /nfs/dbraw/zinc/97/43/12/562974312.db2.gz UTGSTAURDGZBLV-CFZUYSGLSA-N -1 0 482.705 7.192 1 30 JKEFRM COc1cc(C(=O)[O-])ccc1Cc1cn(C(c2ccccc2)c2ccccc2)c2ccc(C#N)cc12 ZINC000013588148 562977467 /nfs/dbraw/zinc/97/74/67/562977467.db2.gz SUKVIVOMWMMGLN-UHFFFAOYSA-N -1 0 472.544 6.448 1 30 JKEFRM O=C([O-])c1cc(Br)c(Cl)cc1N=CC1=NC(c2ccc(Cl)cc2)OC1=O ZINC000013588215 562977476 /nfs/dbraw/zinc/97/74/76/562977476.db2.gz KCWCZJMIWLELJW-QPSGOUHRSA-N -1 0 456.079 5.565 1 30 JKEFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C2CC2)cc1 ZINC000013739789 562986626 /nfs/dbraw/zinc/98/66/26/562986626.db2.gz JENZPYDHWXKKEP-UHFFFAOYSA-N -1 0 488.613 5.381 1 30 JKEFRM O=C(C=Cc1ccc(C=Cc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1[O-] ZINC000013761576 562990047 /nfs/dbraw/zinc/99/00/47/562990047.db2.gz VLPMDPRPICKPJS-LRPJOWSMSA-N -1 0 479.927 5.840 1 30 JKEFRM O=C(C=Cc1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1[O-] ZINC000013761575 562990065 /nfs/dbraw/zinc/99/00/65/562990065.db2.gz PQQBUGBOBWUDPV-QDEBKDIKSA-N -1 0 483.915 5.249 1 30 JKEFRM CCCCOc1ccc(C(=O)[O-])cc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1 ZINC000013761605 562990092 /nfs/dbraw/zinc/99/00/92/562990092.db2.gz WEWBWUMLTYFQDQ-RVDMUPIBSA-N -1 0 481.548 6.587 1 30 JKEFRM CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761698 562990242 /nfs/dbraw/zinc/99/02/42/562990242.db2.gz ULRNZWUMNJXISM-JOCHJYFZSA-N -1 0 492.597 5.219 1 30 JKEFRM O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 ZINC000013862424 563002750 /nfs/dbraw/zinc/00/27/50/563002750.db2.gz NDCGWDYXJPEWRR-MUUNZHRXSA-N -1 0 481.573 5.194 1 30 JKEFRM CC/C(C[C@H]1CCc2c(cccc2OCC(=O)[O-])C1)=N\OC(c1ccccc1)c1ccccc1 ZINC000013904316 563004471 /nfs/dbraw/zinc/00/44/71/563004471.db2.gz TWFCJHGHTJJDOC-ODXZCNLHSA-N -1 0 457.570 6.217 1 30 JKEFRM CCCCCCCCCC[C@@H](C)OS(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000014261860 563005701 /nfs/dbraw/zinc/00/57/01/563005701.db2.gz NOEVVTBECLBEFJ-OAQYLSRUSA-N -1 0 468.704 7.236 1 30 JKEFRM CCCCCCCC[C@@H](O)c1ccc2ccc(C[S@](=O)c3cccc(C(=O)[O-])c3)cc2c1 ZINC000014262644 563005710 /nfs/dbraw/zinc/00/57/10/563005710.db2.gz RQBONLARAWKKIT-HVIPQOSHSA-N -1 0 452.616 6.630 1 30 JKEFRM C[C@]12CC[C@]3(C1)[C@H](C/C2=N\O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@](C)(C(=O)[O-])CCC[C@@]13C ZINC000025988887 563021161 /nfs/dbraw/zinc/02/11/61/563021161.db2.gz HFBVMEHRRWSCSE-MKBUDMCLSA-N -1 0 453.579 5.540 1 30 JKEFRM O=C(C=Cc1cccc(C=Cc2ccc3ccccc3n2)c1)c1cc(OCc2nnn[n-]2)ccc1O ZINC000026023392 563022054 /nfs/dbraw/zinc/02/20/54/563022054.db2.gz HWJRCRHRKQMNQM-GBMJPCLJSA-N -1 0 475.508 5.099 1 30 JKEFRM CCc1c2ccccc2sc1SC1=C([O-])O[C@@](CCc2ccccc2)(c2ccccc2)CC1=O ZINC000026149509 563022424 /nfs/dbraw/zinc/02/24/24/563022424.db2.gz AFADAHDIMYWAFH-GDLZYMKVSA-N -1 0 486.658 7.801 1 30 JKEFRM CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2sc3ccccc3c2C(C)(C)C)=C([O-])O1 ZINC000026149526 563022454 /nfs/dbraw/zinc/02/24/54/563022454.db2.gz ZQKACQVOBUUWNB-NDEPHWFRSA-N -1 0 496.694 7.741 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3cncnc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026389636 563027208 /nfs/dbraw/zinc/02/72/08/563027208.db2.gz RRUQGFXGTISDCE-AREMUKBSSA-N -1 0 470.635 5.411 1 30 JKEFRM Cc1csc(CC[C@@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C([O-])O2)n1 ZINC000026389624 563027217 /nfs/dbraw/zinc/02/72/17/563027217.db2.gz BZMYMGFCPFNLMJ-SANMLTNESA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CC[C@H]3CCCO3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026394400 563027303 /nfs/dbraw/zinc/02/73/03/563027303.db2.gz QOUWDLUZAPEABX-BCHFMIIMSA-N -1 0 462.652 5.947 1 30 JKEFRM Cc1cc(SC2=C([O-])C[C@@](CCc3csc(N)n3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO ZINC000026397198 563027351 /nfs/dbraw/zinc/02/73/51/563027351.db2.gz ICBLZUSJMSRPAG-VWLOTQADSA-N -1 0 490.691 5.660 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3cc[nH]n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026394962 563027374 /nfs/dbraw/zinc/02/73/74/563027374.db2.gz DZOVQKLLHGLION-VWLOTQADSA-N -1 0 458.624 5.344 1 30 JKEFRM Cc1ccc(C(C)C)c(SC2=C([O-])O[C@@](CCc3ccccc3)(c3ccccc3)CC2=O)c1 ZINC000027201548 563041470 /nfs/dbraw/zinc/04/14/70/563041470.db2.gz DJOJQYWRKJVVLJ-GDLZYMKVSA-N -1 0 458.623 7.455 1 30 JKEFRM O=C([N-]S(=O)(=O)C(F)(F)F)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000027325929 563042972 /nfs/dbraw/zinc/04/29/72/563042972.db2.gz LWTMBEWTIXNCCX-UHFFFAOYSA-N -1 0 451.253 5.151 1 30 JKEFRM CCc1cccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)c1 ZINC000027526697 563045710 /nfs/dbraw/zinc/04/57/10/563045710.db2.gz DEAUFVYVOWJPGJ-OAQYLSRUSA-N -1 0 457.514 5.559 1 30 JKEFRM CCCc1ccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)C(=O)[N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000027527289 563045720 /nfs/dbraw/zinc/04/57/20/563045720.db2.gz XBYAYDOXLXHWCJ-JOCHJYFZSA-N -1 0 471.541 5.949 1 30 JKEFRM O=C([O-])/C=N/O[C@@H](c1cccc(-c2ccccc2OCc2ccc3ccccc3n2)c1)C1CCCCC1 ZINC000027748098 563051159 /nfs/dbraw/zinc/05/11/59/563051159.db2.gz YHBSDKDGCPWRII-AUOUSCGPSA-N -1 0 494.591 7.189 1 30 JKEFRM CC(C)(Sc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027753481 563051253 /nfs/dbraw/zinc/05/12/53/563051253.db2.gz YPCAROPSCQCKPX-LJSSFFLSSA-N -1 0 452.576 5.365 1 30 JKEFRM CC(C)(Sc1ccccc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027753472 563051257 /nfs/dbraw/zinc/05/12/57/563051257.db2.gz YPCAROPSCQCKPX-GFLRHQKQSA-N -1 0 452.576 5.365 1 30 JKEFRM CC(C)(Cc1ccc(F)cc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000027761164 563051468 /nfs/dbraw/zinc/05/14/68/563051468.db2.gz OQZXYHKQDDFAIU-NBFAXIKSSA-N -1 0 452.526 5.203 1 30 JKEFRM CC(C)c1ccccc1SC1=C([O-])O[C@@](CCC(=O)N2CCSCC2)(c2ccccc2)CC1=O ZINC000027768030 563051610 /nfs/dbraw/zinc/05/16/10/563051610.db2.gz JCOUDWHOKZMNNW-HHHXNRCGSA-N -1 0 497.682 5.870 1 30 JKEFRM C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000028475082 563065870 /nfs/dbraw/zinc/06/58/70/563065870.db2.gz RFVJOFBDXHQCBK-VGYPXPETSA-N -1 0 458.598 7.788 1 30 JKEFRM N#Cc1cccc(C(=O)Nc2ccc(-c3ccc(-c4csc(CC(=O)[O-])n4)o3)c(Cl)c2)c1 ZINC000028524786 563067300 /nfs/dbraw/zinc/06/73/00/563067300.db2.gz STBHCKBXMPYMOV-UHFFFAOYSA-N -1 0 463.902 5.475 1 30 JKEFRM CC(C)c1noc(NC(=O)c2ccc(C#N)cc2)c1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569417 563070382 /nfs/dbraw/zinc/07/03/82/563070382.db2.gz OJSCYSXEOSQDKL-UHFFFAOYSA-N -1 0 497.395 5.901 1 30 JKEFRM CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@]4(C)[C@@H](C(=O)[O-])C(C(C)=O)=CC[C@H]4[C@]3(C)CC[C@@H]12 ZINC000028643618 563073119 /nfs/dbraw/zinc/07/31/19/563073119.db2.gz QOMDKLJZJHBJPR-ZNVWUHHUSA-N -1 0 472.666 6.203 1 30 JKEFRM CCO/N=C(\CC)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702577 563074693 /nfs/dbraw/zinc/07/46/93/563074693.db2.gz GJLDQOIJTGQIJG-PMPNHAFBSA-N -1 0 450.535 5.317 1 30 JKEFRM C/C(=N\OCC(C)C)[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)[O-] ZINC000028702561 563074696 /nfs/dbraw/zinc/07/46/96/563074696.db2.gz RNSUEJRAULJYDR-PCEWRDAZSA-N -1 0 464.562 5.563 1 30 JKEFRM CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)[O-])c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028708913 563075949 /nfs/dbraw/zinc/07/59/49/563075949.db2.gz ZUIQDOUMMXDZTF-UHFFFAOYSA-N -1 0 495.598 7.385 1 30 JKEFRM C=CCCOc1ccccc1/C=C/c1c(C(=O)[O-])c(OC)cc2c1C(=O)c1c(OC)cccc1C2=O ZINC000028825674 563082263 /nfs/dbraw/zinc/08/22/63/563082263.db2.gz IHWDTEBMQLFNTD-BUHFOSPRSA-N -1 0 484.504 5.303 1 30 JKEFRM CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000028863324 563083422 /nfs/dbraw/zinc/08/34/22/563083422.db2.gz QGWDYPREORDRIT-ZUZOHOKMSA-N -1 0 468.678 6.621 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(Cl)cc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897661 563085797 /nfs/dbraw/zinc/08/57/97/563085797.db2.gz LIJDFVJSKFSHRR-MRXNPFEDSA-N -1 0 471.944 6.378 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)[O-])c2C#N)c(F)c1 ZINC000028897701 563085867 /nfs/dbraw/zinc/08/58/67/563085867.db2.gz FLVLDGXVABQQQI-UHFFFAOYSA-N -1 0 487.506 6.394 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(OC)cc3c(N[C@H](C)C(=O)[O-])c2C#N)cc1 ZINC000028897666 563085879 /nfs/dbraw/zinc/08/58/79/563085879.db2.gz WWGFSMUKANMFED-QGZVFWFLSA-N -1 0 467.525 5.733 1 30 JKEFRM CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NCCCC(=O)[O-])c2C#N)cc1C ZINC000028897712 563085887 /nfs/dbraw/zinc/08/58/87/563085887.db2.gz ZBJDOHIXRMELIW-UHFFFAOYSA-N -1 0 483.543 6.563 1 30 JKEFRM C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc([P@](C)(=O)[O-])cc3)C[C@@]12C ZINC000028950483 563087039 /nfs/dbraw/zinc/08/70/39/563087039.db2.gz USFFLHDSLPEFIH-QYQUYBGJSA-N -1 0 478.569 5.827 1 30 JKEFRM CC/C(=N\OCC1CCCCC1)c1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)C(F)(F)F ZINC000028976920 563090205 /nfs/dbraw/zinc/09/02/05/563090205.db2.gz RHNCEUKBSWXIBS-MFKUBSTISA-N -1 0 460.440 5.678 1 30 JKEFRM N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)Nc3ccccc3)c2c1 ZINC000029041453 563091728 /nfs/dbraw/zinc/09/17/28/563091728.db2.gz UZJDWBXVWOOLGQ-UHFFFAOYSA-N -1 0 476.533 5.482 1 30 JKEFRM COC1=C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C(=O)[O-])CC[C@]23C)C(C)(C)C1=O ZINC000029392195 563101771 /nfs/dbraw/zinc/10/17/71/563101771.db2.gz UTGSTAURDGZBLV-XRGYSQAUSA-N -1 0 482.705 7.192 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@@H](CC=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000029398194 563102327 /nfs/dbraw/zinc/10/23/27/563102327.db2.gz UAEHAVAUDHTRAK-DAZLFJIQSA-N -1 0 452.679 7.218 1 30 JKEFRM C=CC[C@@]1(O)CC/C(C)=C\CC[C@@]2(C)[C@@H](CC[C@@H]2[C@H](C)CCCC(C)C)c2ccc(cc2C(=O)[O-])C1 ZINC000029411983 563103295 /nfs/dbraw/zinc/10/32/95/563103295.db2.gz YENPUEYHRDEXGM-KYSVCXNISA-N -1 0 494.760 8.717 1 30 JKEFRM COc1cccc(Sc2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCC=O)c1 ZINC000029489634 563105737 /nfs/dbraw/zinc/10/57/37/563105737.db2.gz LBBUNWJQUYVSLJ-UHFFFAOYSA-N -1 0 474.604 5.064 1 30 JKEFRM COc1cccc(Sc2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC#N)c1 ZINC000029489642 563105765 /nfs/dbraw/zinc/10/57/65/563105765.db2.gz CAWAINHZBODTLN-UHFFFAOYSA-N -1 0 485.631 5.779 1 30 JKEFRM C#C[C@H](O)/C=C/CCCCCC#CC/C=C\CCCCCCCCCCC/C=C\C#CC(=O)[O-] ZINC000033955771 563111406 /nfs/dbraw/zinc/11/14/06/563111406.db2.gz ACNZSZPAYNDIRJ-FPSGETDVSA-N -1 0 464.690 7.372 1 30 JKEFRM CC1C(=O)C(=O)C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C=O ZINC000034000870 563111680 /nfs/dbraw/zinc/11/16/80/563111680.db2.gz CDOKUYLTAYCBST-XBBQATOGSA-N -1 0 484.677 6.507 1 30 in-vitro JKEFRM CC1C(=O)C(=O)C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C=O ZINC000034000868 563111692 /nfs/dbraw/zinc/11/16/92/563111692.db2.gz CDOKUYLTAYCBST-CUSIZKRHSA-N -1 0 484.677 6.507 1 30 JKEFRM O=C(C=Cc1ccccc1S(=O)(=O)c1ccc2ccccc2c1)[N-]S(=O)(=O)c1cccs1 ZINC000034025304 563111829 /nfs/dbraw/zinc/11/18/29/563111829.db2.gz MPULCWOKCNWWED-WYMLVPIESA-N -1 0 483.592 5.093 1 30 JKEFRM CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C ZINC000034106438 563112152 /nfs/dbraw/zinc/11/21/52/563112152.db2.gz IIPLLKSCMYHUOP-HJMNRKRYSA-N -1 0 464.646 6.793 1 30 JKEFRM CCCCCCCCCCOc1ccc(COCC(=O)COc2cccc(CC(=O)[O-])c2)cc1 ZINC000036144223 563122726 /nfs/dbraw/zinc/12/27/26/563122726.db2.gz YGAOQYZVWFPWJL-UHFFFAOYSA-N -1 0 470.606 5.998 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COCc2ccc(C(=O)[O-])cc2)cc1 ZINC000036144251 563122831 /nfs/dbraw/zinc/12/28/31/563122831.db2.gz PYQGDAJQRYOXQV-UHFFFAOYSA-N -1 0 456.579 6.069 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)COCc2cccc(C(=O)[O-])c2)cc1 ZINC000036144274 563122861 /nfs/dbraw/zinc/12/28/61/563122861.db2.gz AXJBABRTNLNFRR-UHFFFAOYSA-N -1 0 456.579 6.069 1 30 JKEFRM C=CCc1cc(Cn2c(CC)nc3c2nc(C)cc3C)ccc1O[C@H](C(=O)[O-])c1ccccc1 ZINC000036175899 563123228 /nfs/dbraw/zinc/12/32/28/563123228.db2.gz XQYWOPDIQWBIKC-SANMLTNESA-N -1 0 455.558 5.592 1 30 JKEFRM CC(C)(Sc1ccccc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1 ZINC000036242456 563124816 /nfs/dbraw/zinc/12/48/16/563124816.db2.gz YPCAROPSCQCKPX-MBQIUONJSA-N -1 0 452.576 5.365 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)(C)C)c3cc(C(=O)[O-])ccc32)cc1 ZINC000036310633 563125560 /nfs/dbraw/zinc/12/55/60/563125560.db2.gz YOFIHHQLZJBRDF-UHFFFAOYSA-N -1 0 477.645 7.188 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)[O-])ccc32)cc1 ZINC000036310618 563125574 /nfs/dbraw/zinc/12/55/74/563125574.db2.gz ISKXPUZPVCCNMQ-UHFFFAOYSA-N -1 0 463.574 6.093 1 30 JKEFRM CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)[O-])ccc32)cc1 ZINC000036310622 563125577 /nfs/dbraw/zinc/12/55/77/563125577.db2.gz JPGAELIQPGNZNB-UHFFFAOYSA-N -1 0 465.590 6.507 1 30 JKEFRM CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)[O-])ccc32)cc1 ZINC000036310616 563125579 /nfs/dbraw/zinc/12/55/79/563125579.db2.gz HISKNFWMNKKLHK-UHFFFAOYSA-N -1 0 479.573 5.677 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142670 563131428 /nfs/dbraw/zinc/13/14/28/563131428.db2.gz PULYGNHSSUPCKL-HSZRJFAPSA-N -1 0 479.581 5.484 1 30 JKEFRM CCCCCCCCCc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142652 563131457 /nfs/dbraw/zinc/13/14/57/563131457.db2.gz FOXMBBUVVFEBAX-IKPXGLPCSA-N -1 0 475.593 5.657 1 30 JKEFRM Cc1nc(CC[C@]2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C([O-])O2)cs1 ZINC000038146818 563131699 /nfs/dbraw/zinc/13/16/99/563131699.db2.gz JHIRCATXJUVPBS-AREMUKBSSA-N -1 0 489.703 6.386 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N ZINC000038146834 563131704 /nfs/dbraw/zinc/13/17/04/563131704.db2.gz VNWVSPQAFZAGQN-MHZLTWQESA-N -1 0 469.647 6.417 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@@](CCc3cncs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000038146822 563131734 /nfs/dbraw/zinc/13/17/34/563131734.db2.gz YGYQJZBZPDQUPC-RUZDIDTESA-N -1 0 475.676 6.078 1 30 JKEFRM Cc1cc(SC2=C([O-])O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N(C)C ZINC000038146866 563131830 /nfs/dbraw/zinc/13/18/30/563131830.db2.gz QFMQEDZWRFKWDJ-LJAQVGFWSA-N -1 0 497.701 6.900 1 30 JKEFRM COc1ccc(CC[C@]2(C3CCCC3)CC([O-])=C(Sc3nccn3C)C(=O)O2)cc1Cl ZINC000038148143 563131866 /nfs/dbraw/zinc/13/18/66/563131866.db2.gz RMEICGNYNBRCCH-HSZRJFAPSA-N -1 0 462.999 5.453 1 30 JKEFRM COCCOCCOc1cc(OC)c(-c2cccs2)cc1/C=C/C(=O)c1ccc(C(=O)[O-])cc1 ZINC000038461578 563134659 /nfs/dbraw/zinc/13/46/59/563134659.db2.gz HUTPYNAKUZRRRO-MDZDMXLPSA-N -1 0 482.554 5.060 1 30 JKEFRM C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)[O-] ZINC000038912171 563135807 /nfs/dbraw/zinc/13/58/07/563135807.db2.gz NRYFNXVGUMXREY-QFAREWJTSA-N -1 0 486.737 6.761 1 30 JKEFRM C=C1C[C@H]2C(=CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)CC[C@H]([C@H](C)CC/C=C(/C)C(=O)[O-])[C@H]12 ZINC000040395770 563139391 /nfs/dbraw/zinc/13/93/91/563139391.db2.gz XDDHMJIDSMQIEG-KRKRQSETSA-N -1 0 452.679 7.384 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000040763321 563147976 /nfs/dbraw/zinc/14/79/76/563147976.db2.gz JXAQIRMTFVLMTK-ZLTHBZIWSA-N -1 0 469.710 7.703 1 30 JKEFRM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000040763322 563147981 /nfs/dbraw/zinc/14/79/81/563147981.db2.gz JXAQIRMTFVLMTK-RPVJAHLDSA-N -1 0 469.710 7.703 1 30 JKEFRM CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)[O-] ZINC000040846857 563149330 /nfs/dbraw/zinc/14/93/30/563149330.db2.gz YDFXLGZNMAZWPZ-NRFANRHFSA-N -1 0 481.021 6.928 1 30 JKEFRM COc1cc(/C=C/C(=O)c2cccc([N-]S(=O)(=O)c3c(Cl)cccc3Cl)c2)ccc1O ZINC000040861270 563150074 /nfs/dbraw/zinc/15/00/74/563150074.db2.gz CNENGSLFFFADHQ-CSKARUKUSA-N -1 0 478.353 5.405 1 30 JKEFRM C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)[O-] ZINC000040866880 563151209 /nfs/dbraw/zinc/15/12/09/563151209.db2.gz ZDQKZDFYRZDVIL-XLPYTDSASA-N -1 0 470.694 7.190 1 30 JKEFRM COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1 ZINC000040918028 563156108 /nfs/dbraw/zinc/15/61/08/563156108.db2.gz XCGREYUCFMHHMU-YRNVUSSQSA-N -1 0 462.354 5.699 1 30 JKEFRM CCCCOC(=O)N=S(=O)([O-])c1ccc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1 ZINC000040934308 563157432 /nfs/dbraw/zinc/15/74/32/563157432.db2.gz MYHRFHSHVSCQGV-UHFFFAOYSA-N -1 0 488.650 5.454 1 30 JKEFRM CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)[O-])c2c1CCCC2 ZINC000040975334 563161829 /nfs/dbraw/zinc/16/18/29/563161829.db2.gz XENYHKPTFFTRLB-UHFFFAOYSA-N -1 0 480.626 5.899 1 30 JKEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](CO)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000042889327 563163451 /nfs/dbraw/zinc/16/34/51/563163451.db2.gz RKMUCNGZSACLLA-IMBMMKFRSA-N -1 0 472.710 5.918 1 30 JKEFRM CCCCCCCCCCOc1ccc(C(=O)c2cccc(Cc3nn[nH]n3)c2)cc1CCC(=O)[O-] ZINC000043300503 563169270 /nfs/dbraw/zinc/16/92/70/563169270.db2.gz ZCBKURVXLWBVMQ-UHFFFAOYSA-N -1 0 492.620 5.558 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000043328037 563169540 /nfs/dbraw/zinc/16/95/40/563169540.db2.gz MFVHJWVSCJMZQA-UHFFFAOYSA-N -1 0 462.568 5.467 1 30 JKEFRM CCCCCCCCC/C=C/S(=O)(=O)[N-]c1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000043335481 563169626 /nfs/dbraw/zinc/16/96/26/563169626.db2.gz YALPHTGEBAKGSV-LTGZKZEYSA-N -1 0 468.688 7.873 1 30 JKEFRM CCCCCCCC[C@@H](O/N=C(\C)C(=O)[O-])c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000043422777 563169888 /nfs/dbraw/zinc/16/98/88/563169888.db2.gz IMCVGCCUADWDOL-UITIFXSVSA-N -1 0 462.590 7.083 1 30 JKEFRM CCCCCCCCCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)[O-])cc12 ZINC000043450619 563170032 /nfs/dbraw/zinc/17/00/32/563170032.db2.gz XAMGDHNBSPXOBY-UHFFFAOYSA-N -1 0 454.010 7.673 1 30 JKEFRM CCCCCCCOC[C@H](COc1ccc(Cc2nc(=O)o[n-]2)cc1)OCCCCCCC ZINC000043552533 563170370 /nfs/dbraw/zinc/17/03/70/563170370.db2.gz VTBRRWIFNMCMRT-XMMPIXPASA-N -1 0 462.631 6.087 1 30 JKEFRM CCCCCCCCS(=O)(=O)n1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)[O-])cc21 ZINC000043544057 563170390 /nfs/dbraw/zinc/17/03/90/563170390.db2.gz NYSZJLBULGZBBC-MRXNPFEDSA-N -1 0 450.000 6.174 1 30 JKEFRM CCCCCCCN(C(=O)Nc1ccc(OC)cc1)[C@@H]1Cc2ccc(SC(C)(C)C(=O)[O-])cc2C1 ZINC000043606079 563170721 /nfs/dbraw/zinc/17/07/21/563170721.db2.gz YWDDPNCOYGCBKA-HSZRJFAPSA-N -1 0 498.689 6.622 1 30 JKEFRM CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[P@@](=O)([O-])O ZINC000043640876 563170833 /nfs/dbraw/zinc/17/08/33/563170833.db2.gz JNUUDFKQPGFDJO-DQEYMECFSA-N -1 0 483.630 5.734 1 30 JKEFRM CC(C)c1cccc(C(C)C)c1OS(=O)(=O)[N-]C(=O)Oc1c(F)c(F)c(F)c(F)c1F ZINC000043664033 563170856 /nfs/dbraw/zinc/17/08/56/563170856.db2.gz HNROJDRADGLLPP-UHFFFAOYSA-N -1 0 467.412 5.246 1 30 JKEFRM CCCCCCCCCCCCOC([O-])=NS(=O)(=O)Nc1c(OC)cc(OC)cc1OC ZINC000043664128 563170929 /nfs/dbraw/zinc/17/09/29/563170929.db2.gz HINZIPJYMGFCDD-UHFFFAOYSA-N -1 0 474.620 5.221 1 30 JKEFRM CCCCCCCCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)[O-])cc3OC)c2c1 ZINC000043692934 563170947 /nfs/dbraw/zinc/17/09/47/563170947.db2.gz VZGKUARQWBABBV-UHFFFAOYSA-N -1 0 478.633 7.256 1 30 JKEFRM CCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000043834231 563171138 /nfs/dbraw/zinc/17/11/38/563171138.db2.gz FUWGODCTKQFVNW-UHFFFAOYSA-N -1 0 485.568 6.578 1 30 JKEFRM CCCCCCCCCCCCS(=O)(=O)c1ccc([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000043815763 563171183 /nfs/dbraw/zinc/17/11/83/563171183.db2.gz UPEVQGDNJQUAMM-UHFFFAOYSA-N -1 0 490.622 6.247 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1c2ccccc2n(C)c1CC(=O)[O-] ZINC000043860929 563171222 /nfs/dbraw/zinc/17/12/22/563171222.db2.gz YCPWGVFOPXYDES-UHFFFAOYSA-N -1 0 455.683 8.250 1 30 JKEFRM CCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)OCCS(=O)(=O)[O-])cc1 ZINC000043947034 563171399 /nfs/dbraw/zinc/17/13/99/563171399.db2.gz LBPDOJAEWQCQAS-QZQOTICOSA-N -1 0 454.629 5.821 1 30 JKEFRM CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)cc1 ZINC000044156876 563171791 /nfs/dbraw/zinc/17/17/91/563171791.db2.gz ITPYFRWLCXHEKA-NVQXNPDNSA-N -1 0 474.686 6.233 1 30 JKEFRM CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000044181708 563171879 /nfs/dbraw/zinc/17/18/79/563171879.db2.gz GIABNOFJSYIAKL-UHFFFAOYSA-N -1 0 481.677 8.497 1 30 JKEFRM CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)C[C@H](F)[P@@](=O)([O-])O ZINC000044221407 563172049 /nfs/dbraw/zinc/17/20/49/563172049.db2.gz ZYIGTSSYUUJSBA-MRJFECKCSA-N -1 0 466.571 6.446 1 30 JKEFRM CC1(C)C(=O)C(=O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C[C@@H]2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000045287059 563184154 /nfs/dbraw/zinc/18/41/54/563184154.db2.gz AIXBDINLSQYZGS-JWNVRJNBSA-N -1 0 484.677 6.362 1 30 JKEFRM COc1ccc(Cn2ccc3cccc(C=CC(=O)[N-]S(=O)(=O)c4cccs4)c32)cc1 ZINC000045317250 563187543 /nfs/dbraw/zinc/18/75/43/563187543.db2.gz NCCPZKACUQIMIR-FMIVXFBMSA-N -1 0 452.557 5.118 1 30 JKEFRM O=C(C=Cc1cccc2ccn(Cc3c(Cl)cccc3Cl)c21)[N-]S(=O)(=O)c1cccs1 ZINC000045324998 563189422 /nfs/dbraw/zinc/18/94/22/563189422.db2.gz LBPWHYABDFXIMK-MDZDMXLPSA-N -1 0 491.421 6.417 1 30 JKEFRM CO/N=C1\CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)[O-])CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000045338665 563190838 /nfs/dbraw/zinc/19/08/38/563190838.db2.gz ZVNAOYPTGIUYRO-NLXZVWKGSA-N -1 0 497.720 7.054 1 30 JKEFRM C=C1C(=O)O[C@@H]2C[C@@H]3[C@@]4(C[C@]4(CCC(=O)[O-])[C@H]12)CC[C@]1(C)[C@@H]([C@H](C)Cc2cc(C)co2)CC[C@@]31C ZINC000049054935 563200564 /nfs/dbraw/zinc/20/05/64/563200564.db2.gz GHKXTBCFVSTLGB-VVYDSIJPSA-N -1 0 480.645 6.342 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1ccc(C)cc1)C2=O ZINC000049784260 563203661 /nfs/dbraw/zinc/20/36/61/563203661.db2.gz DVKASZYWAIJCAC-UHFFFAOYSA-N -1 0 493.692 7.963 1 30 JKEFRM CCCCCCCCCCCCCCCCCC(=O)c1n[n-]c2c1C(=O)N(c1ccc(F)cc1)C2=O ZINC000049783978 563203676 /nfs/dbraw/zinc/20/36/76/563203676.db2.gz XVUPOVILCQEGHV-UHFFFAOYSA-N -1 0 497.655 7.794 1 30 JKEFRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000049792650 563203878 /nfs/dbraw/zinc/20/38/78/563203878.db2.gz MUTPNNQAZRJDSK-WMNQUVFJSA-N -1 0 484.721 6.969 1 30 JKEFRM C=C(C)[C@@](O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C(=O)[O-] ZINC000058576019 563207644 /nfs/dbraw/zinc/20/76/44/563207644.db2.gz RZICIXRISYIONZ-QEYQUZSWSA-N -1 0 452.635 5.885 1 30 JKEFRM CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)[O-])C[C@@]45O)[C@@]3(C)CC[C@H]12 ZINC000100783666 571840301 /nfs/dbraw/zinc/84/03/01/571840301.db2.gz FCVHQYZUEPQNJU-RYHRELOVSA-N -1 0 486.693 5.528 1 30 endogenous,in-man JKEFRM CC1(C)CC[C@@]2(C(=O)[O-])[C@@H](O)C[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000100783946 571840971 /nfs/dbraw/zinc/84/09/71/571840971.db2.gz DFSIQVYXMRYQGI-BVYYIBRMSA-N -1 0 468.678 6.189 1 30 endogenous,in-man JKEFRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937403 571849266 /nfs/dbraw/zinc/84/92/66/571849266.db2.gz QGJZLNKBHJESQX-CPEFZGGASA-N -1 0 456.711 7.090 1 30 endogenous,in-man JKEFRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)[C@@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937480 571850173 /nfs/dbraw/zinc/85/01/73/571850173.db2.gz SLWJVQQNDGLXTK-AUAXZZBGSA-N -1 0 470.694 6.124 1 30 endogenous,in-man JKEFRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@@]5(C)[C@@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118937481 571850300 /nfs/dbraw/zinc/85/03/00/571850300.db2.gz SLWJVQQNDGLXTK-VPYLIYAWSA-N -1 0 470.694 6.124 1 30 endogenous,in-man JKEFRM C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@@H]3C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]43C)[C@H]2[C@]1(C)O ZINC000261496893 571862442 /nfs/dbraw/zinc/86/24/42/571862442.db2.gz LEDUTIHVUWXGHW-FBEQHBMQSA-N -1 0 470.650 5.202 1 30 endogenous,in-man JKEFRM