smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(OCCN2CCCCC2)cc1)c1oc2cc([O-])ccc2c(=O)c1-c1ccc([O-])cc1 ZINC000001488901 562920342 /nfs/dbraw/zinc/92/03/42/562920342.db2.gz YAQQHLLRQUFZIM-UHFFFAOYSA-N -2 3 485.536 4.967 1 0 JJAFHL COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccc([O-])cc4)oc3C)cc2)cc1 ZINC000003962737 562931045 /nfs/dbraw/zinc/93/10/45/562931045.db2.gz ZQMBTSKTSPMYIZ-UHFFFAOYSA-N -2 3 493.537 4.667 1 0 JJAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccc(F)cc3c2=O)cc1 ZINC000013440354 562963033 /nfs/dbraw/zinc/96/30/33/562963033.db2.gz QQSYCHMUJRGOBQ-UHFFFAOYSA-N -3 3 456.470 4.841 1 0 JJAFHL Nc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761665 562990032 /nfs/dbraw/zinc/99/00/32/562990032.db2.gz CDWYOPDREJTKQH-XMMPIXPASA-N -2 3 494.613 4.929 1 0 JJAFHL CCCc1nc2cccc(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832525 562999727 /nfs/dbraw/zinc/99/97/27/562999727.db2.gz HYYMNDGKGBSYCF-UHFFFAOYSA-N -2 3 452.474 4.920 1 0 JJAFHL CCCc1nc2cccc(C(=O)[O-])c2nc1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832525 562999728 /nfs/dbraw/zinc/99/97/28/562999728.db2.gz HYYMNDGKGBSYCF-UHFFFAOYSA-N -2 3 452.474 4.920 1 0 JJAFHL COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)[O-])cc1 ZINC000029405040 563102820 /nfs/dbraw/zinc/10/28/20/563102820.db2.gz ZPPACGFSKWYHEM-UHFFFAOYSA-N -2 3 482.533 4.655 1 0 JJAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)[O-] ZINC000040422960 563142068 /nfs/dbraw/zinc/14/20/68/563142068.db2.gz RSJKGCWWIOKROE-INIZCTEOSA-N -3 3 455.252 4.500 1 0 JJAFHL CC(C)CCc1ccccc1Oc1cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746423 562988088 /nfs/dbraw/zinc/98/80/88/562988088.db2.gz HEKHFQSMOGEBBN-OAQYLSRUSA-N -3 3 456.497 4.782 1 0 JJAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)[O-] ZINC000013746429 562988059 /nfs/dbraw/zinc/98/80/59/562988059.db2.gz OWUNJYUFYHHJRN-JOCHJYFZSA-N -3 3 478.459 4.986 1 0 JJAFHL CC(C)=CCc1ccccc1Oc1cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746427 562988074 /nfs/dbraw/zinc/98/80/74/562988074.db2.gz RELHVFPZHHKBMY-OAQYLSRUSA-N -3 3 454.481 4.702 1 0 JJAFHL CCCCc1nc2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828060 562998911 /nfs/dbraw/zinc/99/89/11/562998911.db2.gz SHEKOSPDZMKNMK-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 JJAFHL CCCCc1nc2c(cccc2C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828060 562998913 /nfs/dbraw/zinc/99/89/13/562998913.db2.gz SHEKOSPDZMKNMK-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 JJAFHL CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832795 563000049 /nfs/dbraw/zinc/00/00/49/563000049.db2.gz AVAOZIOTPYKTPP-UHFFFAOYSA-N -2 3 457.538 4.527 1 0 JJAFHL CCCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)ncc1C(=O)[O-] ZINC000013832795 563000051 /nfs/dbraw/zinc/00/00/51/563000051.db2.gz AVAOZIOTPYKTPP-UHFFFAOYSA-N -2 3 457.538 4.527 1 0 JJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(SC)ncc1C(=O)[O-] ZINC000013832803 563000073 /nfs/dbraw/zinc/00/00/73/563000073.db2.gz LWPYHSQKUSUJAT-UHFFFAOYSA-N -2 3 475.578 4.551 1 0 JJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(SC)ncc1C(=O)[O-] ZINC000013832803 563000074 /nfs/dbraw/zinc/00/00/74/563000074.db2.gz LWPYHSQKUSUJAT-UHFFFAOYSA-N -2 3 475.578 4.551 1 0 JJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2cc(C(=O)[O-])ccc21 ZINC000029473952 563104834 /nfs/dbraw/zinc/10/48/34/563104834.db2.gz OFMLYZSJBDGDBU-UHFFFAOYSA-N -2 3 479.544 4.982 1 0 JJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2cc(C(=O)[O-])ccc21 ZINC000029473952 563104835 /nfs/dbraw/zinc/10/48/35/563104835.db2.gz OFMLYZSJBDGDBU-UHFFFAOYSA-N -2 3 479.544 4.982 1 0 JJAFHL CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000603607 562918606 /nfs/dbraw/zinc/91/86/06/562918606.db2.gz WGCKAKYVIFHPSA-UHFFFAOYSA-N -2 3 456.531 4.742 1 0 JJAFHL CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000000603607 562918608 /nfs/dbraw/zinc/91/86/08/562918608.db2.gz WGCKAKYVIFHPSA-UHFFFAOYSA-N -2 3 456.531 4.742 1 0 JJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2ccc(C(=O)[O-])cc21 ZINC000001537675 562920703 /nfs/dbraw/zinc/92/07/03/562920703.db2.gz JSVVZQNVVSDWJW-UHFFFAOYSA-N -2 3 479.544 4.982 1 0 JJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2ccc(C(=O)[O-])cc21 ZINC000001537675 562920705 /nfs/dbraw/zinc/92/07/05/562920705.db2.gz JSVVZQNVVSDWJW-UHFFFAOYSA-N -2 3 479.544 4.982 1 0 JJAFHL COc1cc(O)c(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2[C@H](O)C=C(C)C)cc1O ZINC000014641706 563006089 /nfs/dbraw/zinc/00/60/89/563006089.db2.gz KAWAJORUQDJNLV-LJQANCHMSA-N -2 3 468.502 4.799 1 0 JJAFHL COc1cc(O)c(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2[C@@H](O)C=C(C)C)cc1O ZINC000014641703 563006095 /nfs/dbraw/zinc/00/60/95/563006095.db2.gz KAWAJORUQDJNLV-IBGZPJMESA-N -2 3 468.502 4.799 1 0 JJAFHL CC(C)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956905 563007868 /nfs/dbraw/zinc/00/78/68/563007868.db2.gz MHTDJBUJRHPIOY-LJQANCHMSA-N -2 3 486.528 4.653 1 0 JJAFHL CC(C)c1cccc(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956905 563007870 /nfs/dbraw/zinc/00/78/70/563007870.db2.gz MHTDJBUJRHPIOY-LJQANCHMSA-N -2 3 486.528 4.653 1 0 JJAFHL O=P([O-])([O-])[C@@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026005736 563021492 /nfs/dbraw/zinc/02/14/92/563021492.db2.gz PIBUIEXHVFJHNQ-UIOOFZCWSA-N -3 3 499.511 4.640 1 0 in-vivo JJAFHL O=P([O-])([O-])[C@@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000026005736 563021494 /nfs/dbraw/zinc/02/14/94/563021494.db2.gz PIBUIEXHVFJHNQ-UIOOFZCWSA-N -3 3 499.511 4.640 1 0 in-vivo JJAFHL CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[n-]3)c(C(=O)[O-])c2)c2c(n1)CCCC2 ZINC000026578081 563030970 /nfs/dbraw/zinc/03/09/70/563030970.db2.gz FCWOLXDDSTWLPN-UHFFFAOYSA-N -2 3 455.518 4.647 1 0 JJAFHL CCc1cc(OCc2ccc(-c3ccccc3-c3nn[n-]n3)c(C(=O)[O-])c2)c2c(n1)CCCC2 ZINC000026578081 563030972 /nfs/dbraw/zinc/03/09/72/563030972.db2.gz FCWOLXDDSTWLPN-UHFFFAOYSA-N -2 3 455.518 4.647 1 0 JJAFHL C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCCCc2ccc(-c3ccccc3)cc2)cc1 ZINC000040897332 563154091 /nfs/dbraw/zinc/15/40/91/563154091.db2.gz XGFCNYXSOCFJIR-SANMLTNESA-N -2 3 498.516 4.521 1 0 JJAFHL COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c2c1C[C@@H]1C(C)(C)CC=C[C@]1(C)O2 ZINC000014825074 560226991 /nfs/dbraw/zinc/22/69/91/560226991.db2.gz NOXOLBDOTGSZPB-BCHFMIIMSA-N -2 3 450.487 4.881 1 0 biogenic,in-vitro JJAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[n-]1 ZINC000001534592 562920536 /nfs/dbraw/zinc/92/05/36/562920536.db2.gz AIGVXGCHRIOQNR-UHFFFAOYSA-N -2 3 475.940 4.750 1 0 investigational JJAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[n-]n1 ZINC000001534592 562920538 /nfs/dbraw/zinc/92/05/38/562920538.db2.gz AIGVXGCHRIOQNR-UHFFFAOYSA-N -2 3 475.940 4.750 1 0 investigational JJAFHL CCCCC1=NC(Cl)=C(C(=O)[O-])[C@H](C)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013731114 562985227 /nfs/dbraw/zinc/98/52/27/562985227.db2.gz FFGOUCLZEVSODP-HNNXBMFYSA-N -2 3 464.957 4.862 1 0 JJAFHL CCCCC1=NC(Cl)=C(C(=O)[O-])[C@H](C)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013731114 562985228 /nfs/dbraw/zinc/98/52/28/562985228.db2.gz FFGOUCLZEVSODP-HNNXBMFYSA-N -2 3 464.957 4.862 1 0 JJAFHL CCCCc1nc(C)n2c(=S)[n-]nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737971 562986310 /nfs/dbraw/zinc/98/63/10/562986310.db2.gz AEPGYTQBSCNETR-UHFFFAOYSA-N -2 3 456.579 4.502 1 0 JJAFHL CCCCc1nc(C)n2c(=S)[n-]nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737971 562986312 /nfs/dbraw/zinc/98/63/12/562986312.db2.gz AEPGYTQBSCNETR-UHFFFAOYSA-N -2 3 456.579 4.502 1 0 JJAFHL CCCCc1nc2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828063 562998919 /nfs/dbraw/zinc/99/89/19/562998919.db2.gz YLHJBOGUWMTURD-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 JJAFHL CCCCc1nc2cc(C(=O)[O-])ccc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828063 562998920 /nfs/dbraw/zinc/99/89/20/562998920.db2.gz YLHJBOGUWMTURD-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 JJAFHL CCSCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832276 562999623 /nfs/dbraw/zinc/99/96/23/562999623.db2.gz GMADPUHQLYODDU-UHFFFAOYSA-N -2 3 470.558 4.883 1 0 JJAFHL CCSCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832276 562999624 /nfs/dbraw/zinc/99/96/24/562999624.db2.gz GMADPUHQLYODDU-UHFFFAOYSA-N -2 3 470.558 4.883 1 0 JJAFHL O=P([O-])([O-])[C@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1)c1cccc2ccccc21 ZINC000026006771 563021635 /nfs/dbraw/zinc/02/16/35/563021635.db2.gz FRQBPLBJSVAMMC-RSXGOPAZSA-N -3 3 485.484 4.770 1 0 JJAFHL O=P([O-])([O-])[C@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1)c1cccc2ccccc21 ZINC000026006771 563021636 /nfs/dbraw/zinc/02/16/36/563021636.db2.gz FRQBPLBJSVAMMC-RSXGOPAZSA-N -3 3 485.484 4.770 1 0 JJAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](P(=O)([O-])[O-])[P@](=O)([O-])CP(=O)([O-])[O-] ZINC000026497930 563028921 /nfs/dbraw/zinc/02/89/21/563028921.db2.gz HXJDZXIXQILRMM-BCYUYYMPSA-N -5 3 458.365 4.705 1 0 JJAFHL O=C([O-])/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1[O-] ZINC000028474542 563065797 /nfs/dbraw/zinc/06/57/97/563065797.db2.gz NZSKSLIAJJMCSY-AQTBWJFISA-N -2 3 454.276 4.803 1 0 JJAFHL CCO[C@@H](Cc1ccc(OC[C@@H](OC(=S)[N-]Cc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822031 563080985 /nfs/dbraw/zinc/08/09/85/563080985.db2.gz DZAUZMTZRSMYAI-LOSJGSFVSA-N -2 3 479.598 4.930 1 0 JJAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CCCCC2=CC(=O)[O-] ZINC000029396462 563102211 /nfs/dbraw/zinc/10/22/11/563102211.db2.gz NABOJZGGDUULRT-XDJHFCHBSA-N -2 3 454.534 4.535 1 0 JJAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CCCCC2=CC(=O)[O-] ZINC000029396462 563102213 /nfs/dbraw/zinc/10/22/13/563102213.db2.gz NABOJZGGDUULRT-XDJHFCHBSA-N -2 3 454.534 4.535 1 0 JJAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029397082 563102295 /nfs/dbraw/zinc/10/22/95/563102295.db2.gz UIEHKVJYQXYHLR-CAPFRKAQSA-N -2 3 468.561 4.925 1 0 JJAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029397082 563102297 /nfs/dbraw/zinc/10/22/97/563102297.db2.gz UIEHKVJYQXYHLR-CAPFRKAQSA-N -2 3 468.561 4.925 1 0 JJAFHL O=P([O-])([O-])[C@@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000001545207 562921050 /nfs/dbraw/zinc/92/10/50/562921050.db2.gz UGLAENRVRPVULB-UIOOFZCWSA-N -3 3 499.511 4.640 1 0 JJAFHL O=P([O-])([O-])[C@@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000001545207 562921051 /nfs/dbraw/zinc/92/10/51/562921051.db2.gz UGLAENRVRPVULB-UIOOFZCWSA-N -3 3 499.511 4.640 1 0 JJAFHL CC(C)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2[O-])c1 ZINC000014956909 563007790 /nfs/dbraw/zinc/00/77/90/563007790.db2.gz MHTDJBUJRHPIOY-IBGZPJMESA-N -2 3 486.528 4.653 1 0 JJAFHL CC(C)c1cccc(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4ccc(C(N)=[NH2+])cc4[nH]3)c2[O-])c1 ZINC000014956909 563007791 /nfs/dbraw/zinc/00/77/91/563007791.db2.gz MHTDJBUJRHPIOY-IBGZPJMESA-N -2 3 486.528 4.653 1 0 JJAFHL O=P([O-])([O-])[C@H](Cc1ccc2ccccc2c1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026007084 563021568 /nfs/dbraw/zinc/02/15/68/563021568.db2.gz PIBUIEXHVFJHNQ-CLJLJLNGSA-N -3 3 499.511 4.640 1 0 JJAFHL O=P([O-])([O-])[C@H](Cc1ccc2ccccc2c1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000026007084 563021569 /nfs/dbraw/zinc/02/15/69/563021569.db2.gz PIBUIEXHVFJHNQ-CLJLJLNGSA-N -3 3 499.511 4.640 1 0 JJAFHL CCCCc1nn(CC2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028248043 563058917 /nfs/dbraw/zinc/05/89/17/563058917.db2.gz RMMDYGOUJQSWRW-UHFFFAOYSA-N -2 3 456.550 4.772 1 0 JJAFHL CCCCc1nn(CC2CC2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028248043 563058918 /nfs/dbraw/zinc/05/89/18/563058918.db2.gz RMMDYGOUJQSWRW-UHFFFAOYSA-N -2 3 456.550 4.772 1 0 JJAFHL Cc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1-c1ccccc1 ZINC000013445978 562964098 /nfs/dbraw/zinc/96/40/98/562964098.db2.gz XEEIYLYEMYOPQK-UHFFFAOYSA-N -2 3 492.512 4.639 1 0 JJAFHL O=C([O-])c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21 ZINC000013832282 562999575 /nfs/dbraw/zinc/99/95/75/562999575.db2.gz CAOCTFFZCLXQQI-UHFFFAOYSA-N -2 3 494.433 4.571 1 0 JJAFHL O=C([O-])c1cccc2nc(OCC(F)(F)F)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21 ZINC000013832282 562999577 /nfs/dbraw/zinc/99/95/77/562999577.db2.gz CAOCTFFZCLXQQI-UHFFFAOYSA-N -2 3 494.433 4.571 1 0 JJAFHL O=C([O-])c1cccc2nc(N3CCCCC3)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21 ZINC000013832287 562999620 /nfs/dbraw/zinc/99/96/20/562999620.db2.gz JPVMNGNDKFHLJP-UHFFFAOYSA-N -2 3 479.544 4.620 1 0 JJAFHL O=C([O-])c1cccc2nc(N3CCCCC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21 ZINC000013832287 562999621 /nfs/dbraw/zinc/99/96/21/562999621.db2.gz JPVMNGNDKFHLJP-UHFFFAOYSA-N -2 3 479.544 4.620 1 0 JJAFHL CSCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832278 562999638 /nfs/dbraw/zinc/99/96/38/562999638.db2.gz UTYLQSYFNJVLDL-UHFFFAOYSA-N -2 3 470.558 4.535 1 0 JJAFHL CSCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832278 562999639 /nfs/dbraw/zinc/99/96/39/562999639.db2.gz UTYLQSYFNJVLDL-UHFFFAOYSA-N -2 3 470.558 4.535 1 0 JJAFHL Cc1c2c([O-])cc([O-])cc2oc(=O)c1N1CCN(C(=O)Nc2ccccc2Oc2ccccc2)CC1 ZINC000045386448 563194497 /nfs/dbraw/zinc/19/44/97/563194497.db2.gz LMBVYTOLFGLOFG-UHFFFAOYSA-N -2 3 487.512 4.659 1 0 JJAFHL COc1c(Cc2c([O-])c3c(c(C(=O)C(C)C)c2[O-])OC(C)(C)C=C3)c([O-])c(C)c(O)c1C(C)=O ZINC000014558069 560222339 /nfs/dbraw/zinc/22/23/39/560222339.db2.gz OQRSHOCWDKCKHR-UHFFFAOYSA-N -3 3 470.518 4.642 1 0 biogenic,in-vitro JJAFHL CCCc1c(OCCCOc2cc([O-])c(-c3cc[nH]n3)cc2CC)ccc2c1O[C@H](C(=O)[O-])CC2 ZINC000013738052 562986457 /nfs/dbraw/zinc/98/64/57/562986457.db2.gz PIBAZYPPVCPIBO-DEOSSOPVSA-N -2 3 480.561 4.923 1 0 JJAFHL C[C@@H](/C=C\c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)N1CCCC1 ZINC000014964849 563008951 /nfs/dbraw/zinc/00/89/51/563008951.db2.gz YGCWKCNJSBGPQP-SQVRQVGWSA-N -2 3 454.592 4.562 1 0 JJAFHL O=S(=O)([N-]c1ccc2c(c1)Cc1cc([N-]S(=O)(=O)c3ccccc3)ccc1-2)c1ccccc1 ZINC000040422777 563141955 /nfs/dbraw/zinc/14/19/55/563141955.db2.gz VUKWUBFHMCZUCH-UHFFFAOYSA-N -2 3 476.579 4.859 1 0 JJAFHL O=C([O-])c1cccc(Cl)c1[N-]S(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 ZINC000045244886 563181492 /nfs/dbraw/zinc/18/14/92/563181492.db2.gz SWKIHYGRUTWRMW-UHFFFAOYSA-N -2 3 467.934 4.751 1 0 JJAFHL CCCc1nn(CC(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000834065 562919122 /nfs/dbraw/zinc/91/91/22/562919122.db2.gz MGIWEBMFBKGNIZ-UHFFFAOYSA-N -2 3 470.455 4.534 1 0 JJAFHL CCCc1nn(CC(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000000834065 562919123 /nfs/dbraw/zinc/91/91/23/562919123.db2.gz MGIWEBMFBKGNIZ-UHFFFAOYSA-N -2 3 470.455 4.534 1 0 JJAFHL CCCCC1=NC(Cl)=C(C(=O)[O-])[C@@H](C)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013731111 562985218 /nfs/dbraw/zinc/98/52/18/562985218.db2.gz FFGOUCLZEVSODP-OAHLLOKOSA-N -2 3 464.957 4.862 1 0 JJAFHL CCCCC1=NC(Cl)=C(C(=O)[O-])[C@@H](C)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013731111 562985219 /nfs/dbraw/zinc/98/52/19/562985219.db2.gz FFGOUCLZEVSODP-OAHLLOKOSA-N -2 3 464.957 4.862 1 0 JJAFHL CCCCC(=O)N(Cc1ccc2c(c1)Oc1ccccc1C=C2c1nnn[n-]1)[C@H](C(=O)[O-])C(C)C ZINC000013742165 562987239 /nfs/dbraw/zinc/98/72/39/562987239.db2.gz HNXNDZMHTAHFIF-DEOSSOPVSA-N -2 3 475.549 4.522 1 0 JJAFHL CCCCC(=O)N(Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[n-]n1)[C@H](C(=O)[O-])C(C)C ZINC000013742165 562987240 /nfs/dbraw/zinc/98/72/40/562987240.db2.gz HNXNDZMHTAHFIF-DEOSSOPVSA-N -2 3 475.549 4.522 1 0 JJAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-] ZINC000013746418 562988014 /nfs/dbraw/zinc/98/80/14/562988014.db2.gz ZMOCESLEEQXYRI-QHCPKHFHSA-N -3 3 476.487 4.784 1 0 in-vitro JJAFHL C[C@H](/C=C\c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)N1CCCC1 ZINC000014964853 563008908 /nfs/dbraw/zinc/00/89/08/563008908.db2.gz YGCWKCNJSBGPQP-MENFKHAKSA-N -2 3 454.592 4.562 1 0 JJAFHL O=P([O-])([O-])[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1)c1cccc2ccccc21 ZINC000026005796 563021459 /nfs/dbraw/zinc/02/14/59/563021459.db2.gz FRQBPLBJSVAMMC-AHWVRZQESA-N -3 3 485.484 4.770 1 0 JJAFHL O=P([O-])([O-])[C@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1)c1cccc2ccccc21 ZINC000026005796 563021461 /nfs/dbraw/zinc/02/14/61/563021461.db2.gz FRQBPLBJSVAMMC-AHWVRZQESA-N -3 3 485.484 4.770 1 0 JJAFHL O=C([O-])c1c2ncccc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026154571 563022504 /nfs/dbraw/zinc/02/25/04/563022504.db2.gz YYVWHJYWVUYJPO-UHFFFAOYSA-N -2 3 450.458 4.845 1 0 JJAFHL O=C([O-])c1c2ncccc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026154571 563022505 /nfs/dbraw/zinc/02/25/05/563022505.db2.gz YYVWHJYWVUYJPO-UHFFFAOYSA-N -2 3 450.458 4.845 1 0 JJAFHL CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)[O-])nn1CC(F)(F)F ZINC000028245851 563058972 /nfs/dbraw/zinc/05/89/72/563058972.db2.gz LDTDHWZFADAKNT-UHFFFAOYSA-N -2 3 484.482 4.924 1 0 JJAFHL CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)[O-])nn1CC(F)(F)F ZINC000028245851 563058973 /nfs/dbraw/zinc/05/89/73/563058973.db2.gz LDTDHWZFADAKNT-UHFFFAOYSA-N -2 3 484.482 4.924 1 0 JJAFHL CCCc1c([O-])c(C=O)ccc1OCCCCCOc1cc2c(cc1C(C)=O)CC[C@@H](C(=O)[O-])O2 ZINC000029544459 563105867 /nfs/dbraw/zinc/10/58/67/563105867.db2.gz SGWBZOIZZYDRAC-QHCPKHFHSA-N -2 3 484.545 4.766 1 0 JJAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000001886619 562924014 /nfs/dbraw/zinc/92/40/14/562924014.db2.gz MJRFIGQFQGLIDT-XDJHFCHBSA-N -2 3 454.534 4.535 1 0 JJAFHL CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000001886619 562924015 /nfs/dbraw/zinc/92/40/15/562924015.db2.gz MJRFIGQFQGLIDT-XDJHFCHBSA-N -2 3 454.534 4.535 1 0 JJAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)[O-] ZINC000013746431 562988008 /nfs/dbraw/zinc/98/80/08/562988008.db2.gz OWUNJYUFYHHJRN-QFIPXVFZSA-N -3 3 478.459 4.986 1 0 JJAFHL CCO[C@@H](Cc1ccc(OC[C@H](OC(=S)[N-]Cc2ccccc2)c2ccccc2)cc1)C(=O)[O-] ZINC000028822032 563080979 /nfs/dbraw/zinc/08/09/79/563080979.db2.gz DZAUZMTZRSMYAI-DQEYMECFSA-N -2 3 479.598 4.930 1 0 JJAFHL CCCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nnn[n-]3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029392654 563101876 /nfs/dbraw/zinc/10/18/76/563101876.db2.gz AHUCLXPTYRCYLQ-LVZFUZTISA-N -2 3 485.592 4.829 1 0 JJAFHL CCCCCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[n-]n3)cc1)C(=CC(=O)[O-])CCCC2 ZINC000029392654 563101877 /nfs/dbraw/zinc/10/18/77/563101877.db2.gz AHUCLXPTYRCYLQ-LVZFUZTISA-N -2 3 485.592 4.829 1 0 JJAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)[O-] ZINC000040951072 563159559 /nfs/dbraw/zinc/15/95/59/563159559.db2.gz AHPNQARALAWXAF-MRXNPFEDSA-N -3 3 455.252 4.500 1 0 JJAFHL Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000042889001 563163391 /nfs/dbraw/zinc/16/33/91/563163391.db2.gz ONHNSNLGKLENBX-SFHVURJKSA-N -2 3 464.896 4.518 1 0 JJAFHL Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c([O-])cc1[O-] ZINC000045495023 563195503 /nfs/dbraw/zinc/19/55/03/563195503.db2.gz ONHNSNLGKLENBX-GOSISDBHSA-N -2 3 464.896 4.518 1 0 JJAFHL CC(C)CCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746420 562988102 /nfs/dbraw/zinc/98/81/02/562988102.db2.gz HEKHFQSMOGEBBN-NRFANRHFSA-N -3 3 456.497 4.782 1 0 JJAFHL CCCCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832284 562999627 /nfs/dbraw/zinc/99/96/27/562999627.db2.gz GRIMYPQEIIHKDQ-UHFFFAOYSA-N -2 3 467.533 4.842 1 0 JJAFHL CCCCNc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832284 562999628 /nfs/dbraw/zinc/99/96/28/562999628.db2.gz GRIMYPQEIIHKDQ-UHFFFAOYSA-N -2 3 467.533 4.842 1 0 JJAFHL C[C@H](/C=C\c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)N1CCCC1 ZINC000014964861 563008924 /nfs/dbraw/zinc/00/89/24/563008924.db2.gz ZEYSIAGZLAHZDH-XZVRFQMRSA-N -2 3 472.582 4.701 1 0 JJAFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@H](P(=O)([O-])[O-])[P@](=O)([O-])CP(=O)([O-])[O-] ZINC000026497926 563029001 /nfs/dbraw/zinc/02/90/01/563029001.db2.gz HXJDZXIXQILRMM-UINNIIOQSA-N -5 3 458.365 4.705 1 0 JJAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CCCCC2=CC(=O)[O-] ZINC000029401789 563102636 /nfs/dbraw/zinc/10/26/36/563102636.db2.gz WSTYHRRSADSHBH-CAPFRKAQSA-N -2 3 468.561 4.925 1 0 JJAFHL CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CCCCC2=CC(=O)[O-] ZINC000029401789 563102637 /nfs/dbraw/zinc/10/26/37/563102637.db2.gz WSTYHRRSADSHBH-CAPFRKAQSA-N -2 3 468.561 4.925 1 0 JJAFHL O=C([O-])c1c2cccnc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029570128 563107731 /nfs/dbraw/zinc/10/77/31/563107731.db2.gz ONWBXIBTWLMVKL-UHFFFAOYSA-N -2 3 450.458 4.845 1 0 JJAFHL O=C([O-])c1c2cccnc2nc(C2CC2)c1Oc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029570128 563107732 /nfs/dbraw/zinc/10/77/32/563107732.db2.gz ONWBXIBTWLMVKL-UHFFFAOYSA-N -2 3 450.458 4.845 1 0 JJAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898626 563154333 /nfs/dbraw/zinc/15/43/33/563154333.db2.gz KVYQKSXTMZHEPB-VWLOTQADSA-N -2 3 479.473 4.606 1 0 JJAFHL COc1cc(=O)c2c([O-])c3c(oc-2c1)-c1c2c(c(O)c(CC=C(C)C)c1[O-])OC(C)(C)[C@H]2C3 ZINC000013373246 574413206 /nfs/dbraw/zinc/41/32/06/574413206.db2.gz WGHQJSXSGKUCQL-HNNXBMFYSA-N -2 3 450.487 4.905 1 0 endogenous,in-man JJAFHL COc1cc(=O)c2c([O-])c3c(oc-2c1)-c1c2c(c([O-])c(CC=C(C)C)c1[O-])OC(C)(C)[C@H]2C3 ZINC000013373246 574413207 /nfs/dbraw/zinc/41/32/07/574413207.db2.gz WGHQJSXSGKUCQL-HNNXBMFYSA-N -3 3 450.487 4.905 1 0 endogenous,in-man JJAFHL CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001916018 562924269 /nfs/dbraw/zinc/92/42/69/562924269.db2.gz FLOKGHWIQFCIJW-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 in-vivo JJAFHL CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001916018 562924270 /nfs/dbraw/zinc/92/42/70/562924270.db2.gz FLOKGHWIQFCIJW-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 in-vivo JJAFHL O=P([O-])([O-])[C@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000011686310 562957449 /nfs/dbraw/zinc/95/74/49/562957449.db2.gz UGLAENRVRPVULB-IZZNHLLZSA-N -3 3 499.511 4.640 1 0 JJAFHL O=P([O-])([O-])[C@H](Cc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000011686310 562957450 /nfs/dbraw/zinc/95/74/50/562957450.db2.gz UGLAENRVRPVULB-IZZNHLLZSA-N -3 3 499.511 4.640 1 0 JJAFHL Nc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761666 562990035 /nfs/dbraw/zinc/99/00/35/562990035.db2.gz CDWYOPDREJTKQH-DEOSSOPVSA-N -2 3 494.613 4.929 1 0 JJAFHL Cc1ccc(C)n1-c1nc(C2CC2)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-] ZINC000013832375 562999757 /nfs/dbraw/zinc/99/97/57/562999757.db2.gz DWOYFJLRAVXOGQ-UHFFFAOYSA-N -2 3 479.544 4.762 1 0 JJAFHL Cc1ccc(C)n1-c1nc(C2CC2)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-] ZINC000013832375 562999758 /nfs/dbraw/zinc/99/97/58/562999758.db2.gz DWOYFJLRAVXOGQ-UHFFFAOYSA-N -2 3 479.544 4.762 1 0 JJAFHL CCCCc1nn(-c2ccccn2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833915 563000637 /nfs/dbraw/zinc/00/06/37/563000637.db2.gz CFZVQPUWHWRYCB-UHFFFAOYSA-N -2 3 479.544 4.746 1 0 JJAFHL CCCCc1nn(-c2ccccn2)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833915 563000639 /nfs/dbraw/zinc/00/06/39/563000639.db2.gz CFZVQPUWHWRYCB-UHFFFAOYSA-N -2 3 479.544 4.746 1 0 JJAFHL CCCc1c([O-])c(C=O)ccc1OCCCCCOc1cc2c(cc1C(C)=O)CC[C@H](C(=O)[O-])O2 ZINC000029544456 563105877 /nfs/dbraw/zinc/10/58/77/563105877.db2.gz SGWBZOIZZYDRAC-HSZRJFAPSA-N -2 3 484.545 4.766 1 0 JJAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)[O-] ZINC000040405726 563140040 /nfs/dbraw/zinc/14/00/40/563140040.db2.gz IXUQPEQMTGBOKR-QHCPKHFHSA-N -3 3 476.487 4.784 1 0 JJAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)[O-] ZINC000040423753 563142558 /nfs/dbraw/zinc/14/25/58/563142558.db2.gz CCBYUTHOHYHCOS-JOCHJYFZSA-N -3 3 478.459 4.986 1 0 JJAFHL C[C@](N)(COP(=O)([O-])[O-])c1nc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)cc2)c[nH]1 ZINC000040898623 563154357 /nfs/dbraw/zinc/15/43/57/563154357.db2.gz YWXALJUJDPVVHS-SANMLTNESA-N -2 3 493.500 4.648 1 0 JJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)nc2c(C(=O)[O-])cccc2[n+]1[O-] ZINC000001540858 562920896 /nfs/dbraw/zinc/92/08/96/562920896.db2.gz HKILVSYZMRJZQL-UHFFFAOYSA-N -2 3 482.500 4.548 1 0 JJAFHL CCCCc1c(Oc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)nc2c(C(=O)[O-])cccc2[n+]1[O-] ZINC000001540858 562920897 /nfs/dbraw/zinc/92/08/97/562920897.db2.gz HKILVSYZMRJZQL-UHFFFAOYSA-N -2 3 482.500 4.548 1 0 JJAFHL CCCCc1nc2cccc(CC(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828101 562998964 /nfs/dbraw/zinc/99/89/64/562998964.db2.gz IBWIQETZJNZLNV-UHFFFAOYSA-N -2 3 466.545 4.901 1 0 JJAFHL CCCCc1nc2cccc(CC(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828101 562998965 /nfs/dbraw/zinc/99/89/65/562998965.db2.gz IBWIQETZJNZLNV-UHFFFAOYSA-N -2 3 466.545 4.901 1 0 JJAFHL CCCCc1nc(-n2cccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832350 562999592 /nfs/dbraw/zinc/99/95/92/562999592.db2.gz DYJIADRMZYLJKS-UHFFFAOYSA-N -2 3 467.533 4.610 1 0 JJAFHL CCCCc1nc(-n2cccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832350 562999593 /nfs/dbraw/zinc/99/95/93/562999593.db2.gz DYJIADRMZYLJKS-UHFFFAOYSA-N -2 3 467.533 4.610 1 0 JJAFHL CCCCc1nn(CC(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013833918 563000619 /nfs/dbraw/zinc/00/06/19/563000619.db2.gz HNVFKNSAAWSQJP-UHFFFAOYSA-N -2 3 484.482 4.924 1 0 JJAFHL CCCCc1nn(CC(F)(F)F)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013833918 563000621 /nfs/dbraw/zinc/00/06/21/563000621.db2.gz HNVFKNSAAWSQJP-UHFFFAOYSA-N -2 3 484.482 4.924 1 0 JJAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1)S(=O)(=O)[O-] ZINC000040423752 563142515 /nfs/dbraw/zinc/14/25/15/563142515.db2.gz CCBYUTHOHYHCOS-QFIPXVFZSA-N -3 3 478.459 4.986 1 0 JJAFHL COc1c([O-])c(Cc2cc[nH]c2)c2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCCC1(O)CCCC1 ZINC000103533334 560050908 /nfs/dbraw/zinc/05/09/08/560050908.db2.gz DYZSFWCBNJZGBU-UHFFFAOYSA-N -2 3 490.532 4.659 1 0 biogenic,in-vitro JJAFHL CC(C)Cc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832271 562999569 /nfs/dbraw/zinc/99/95/69/562999569.db2.gz GWCJIMJKZHQVSU-UHFFFAOYSA-N -2 3 452.518 4.828 1 0 JJAFHL CC(C)Cc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832271 562999571 /nfs/dbraw/zinc/99/95/71/562999571.db2.gz GWCJIMJKZHQVSU-UHFFFAOYSA-N -2 3 452.518 4.828 1 0 JJAFHL O=P([O-])([O-])[C@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026005742 563021523 /nfs/dbraw/zinc/02/15/23/563021523.db2.gz PIBUIEXHVFJHNQ-IZZNHLLZSA-N -3 3 499.511 4.640 1 0 in-vivo JJAFHL O=P([O-])([O-])[C@H](Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1 ZINC000026005742 563021524 /nfs/dbraw/zinc/02/15/24/563021524.db2.gz PIBUIEXHVFJHNQ-IZZNHLLZSA-N -3 3 499.511 4.640 1 0 in-vivo JJAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2cccc(C(=O)[O-])c21 ZINC000029471322 563104649 /nfs/dbraw/zinc/10/46/49/563104649.db2.gz COFZLMJSQOLPFF-UHFFFAOYSA-N -2 3 465.517 4.592 1 0 JJAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2cccc(C(=O)[O-])c21 ZINC000029471322 563104650 /nfs/dbraw/zinc/10/46/50/563104650.db2.gz COFZLMJSQOLPFF-UHFFFAOYSA-N -2 3 465.517 4.592 1 0 JJAFHL CC(C)c1cc(Oc2c(Br)cc(CCC(=O)[O-])cc2Br)n[n-]c1=O ZINC000034842506 563116792 /nfs/dbraw/zinc/11/67/92/563116792.db2.gz HKODZJFSSDWZGY-UHFFFAOYSA-N -2 3 460.122 4.640 1 0 JJAFHL O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)Nc1cc([O-])c2cc(S(=O)(=O)[O-])ccc2c1 ZINC000040567384 563146051 /nfs/dbraw/zinc/14/60/51/563146051.db2.gz NEXJBPBOUINUNJ-UHFFFAOYSA-N -2 3 499.448 4.944 1 0 JJAFHL COc1c([O-])cc2oc(-c3ccc([O-])cc3)cc(=O)c2c1OCC[C@@H](O)/C=C/c1ccccc1 ZINC000085632969 291544444 /nfs/dbraw/zinc/54/44/44/291544444.db2.gz JOWSRBGRLFBVGS-OSICKASQSA-N -2 3 460.482 4.723 1 0 biogenic,in-vitro JJAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc(OCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1[O-] ZINC000085569422 560069923 /nfs/dbraw/zinc/06/99/23/560069923.db2.gz PDSKWTUTJJKDEK-UHFFFAOYSA-N -2 3 476.525 4.737 1 0 biogenic,in-vitro JJAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-] ZINC000013746416 562988033 /nfs/dbraw/zinc/98/80/33/562988033.db2.gz ZMOCESLEEQXYRI-HSZRJFAPSA-N -3 3 476.487 4.784 1 0 in-vitro JJAFHL CC(C)=CCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746425 562988080 /nfs/dbraw/zinc/98/80/80/562988080.db2.gz RELHVFPZHHKBMY-NRFANRHFSA-N -3 3 454.481 4.702 1 0 JJAFHL C[C@@H](/C=C\c1cc(F)ccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2)N1CCCC1 ZINC000014964857 563008871 /nfs/dbraw/zinc/00/88/71/563008871.db2.gz ZEYSIAGZLAHZDH-JJEJIETFSA-N -2 3 472.582 4.701 1 0 JJAFHL O=P([O-])([O-])[C@H](CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)[O-] ZINC000040951069 563159549 /nfs/dbraw/zinc/15/95/49/563159549.db2.gz AHPNQARALAWXAF-INIZCTEOSA-N -3 3 455.252 4.500 1 0 JJAFHL CCCc1c(OCCCOc2cc([O-])c(-c3cc[nH]n3)cc2CC)ccc2c1O[C@@H](C(=O)[O-])CC2 ZINC000013738053 562986393 /nfs/dbraw/zinc/98/63/93/562986393.db2.gz PIBAZYPPVCPIBO-XMMPIXPASA-N -2 3 480.561 4.923 1 0 JJAFHL CCCCc1nc2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013828066 562998935 /nfs/dbraw/zinc/99/89/35/562998935.db2.gz ZEUQXHJIQUQRPL-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 JJAFHL CCCCc1nc2ccc(C(=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013828066 562998936 /nfs/dbraw/zinc/99/89/36/562998936.db2.gz ZEUQXHJIQUQRPL-UHFFFAOYSA-N -2 3 452.518 4.973 1 0 JJAFHL CCCc1nc(-n2c(C)ccc2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832363 562999723 /nfs/dbraw/zinc/99/97/23/562999723.db2.gz LEEKGKPQQNBTMQ-UHFFFAOYSA-N -2 3 481.560 4.837 1 0 JJAFHL CCCc1nc(-n2c(C)ccc2C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832363 562999724 /nfs/dbraw/zinc/99/97/24/562999724.db2.gz LEEKGKPQQNBTMQ-UHFFFAOYSA-N -2 3 481.560 4.837 1 0 JJAFHL CCCc1nc(-n2cccc2)c(C=CC(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832376 562999731 /nfs/dbraw/zinc/99/97/31/562999731.db2.gz OQNKPXIIHNLSKT-CCEZHUSRSA-N -2 3 479.544 4.620 1 0 JJAFHL CCCc1nc(-n2cccc2)c(C=CC(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832376 562999732 /nfs/dbraw/zinc/99/97/32/562999732.db2.gz OQNKPXIIHNLSKT-CCEZHUSRSA-N -2 3 479.544 4.620 1 0 JJAFHL O=P([O-])([O-])[C@@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1)c1cccc2ccccc21 ZINC000026006765 563021587 /nfs/dbraw/zinc/02/15/87/563021587.db2.gz FRQBPLBJSVAMMC-AOYPEHQESA-N -3 3 485.484 4.770 1 0 JJAFHL O=P([O-])([O-])[C@@H](N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1)c1cccc2ccccc21 ZINC000026006765 563021589 /nfs/dbraw/zinc/02/15/89/563021589.db2.gz FRQBPLBJSVAMMC-AOYPEHQESA-N -3 3 485.484 4.770 1 0 JJAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccc(Cc3ccccc3)cc2)c1)S(=O)(=O)[O-] ZINC000040405729 563140089 /nfs/dbraw/zinc/14/00/89/563140089.db2.gz IXUQPEQMTGBOKR-HSZRJFAPSA-N -3 3 476.487 4.784 1 0 JJAFHL O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)[O-] ZINC000040422961 563142104 /nfs/dbraw/zinc/14/21/04/563142104.db2.gz RSJKGCWWIOKROE-MRXNPFEDSA-N -3 3 455.252 4.500 1 0 JJAFHL CCCCc1nc2c(c(C(=O)[O-])ncc2C)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001534849 562920606 /nfs/dbraw/zinc/92/06/06/562920606.db2.gz GCEPCIJDUCGARX-UHFFFAOYSA-N -2 3 467.533 4.676 1 0 JJAFHL CCCCc1nc2c(c(C(=O)[O-])ncc2C)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001534849 562920608 /nfs/dbraw/zinc/92/06/08/562920608.db2.gz GCEPCIJDUCGARX-UHFFFAOYSA-N -2 3 467.533 4.676 1 0 JJAFHL O=P([O-])([O-])[C@@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1)c1cccc2ccccc21 ZINC000026005790 563021529 /nfs/dbraw/zinc/02/15/29/563021529.db2.gz FRQBPLBJSVAMMC-AZGAKELHSA-N -3 3 485.484 4.770 1 0 JJAFHL O=P([O-])([O-])[C@@H](N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1)c1cccc2ccccc21 ZINC000026005790 563021530 /nfs/dbraw/zinc/02/15/30/563021530.db2.gz FRQBPLBJSVAMMC-AZGAKELHSA-N -3 3 485.484 4.770 1 0 JJAFHL O=C([O-])CCn1c2ccc(O)cc2c2c1cc(-c1c(Cl)cccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040862200 563150254 /nfs/dbraw/zinc/15/02/54/563150254.db2.gz JMBMSWDEPYGPCH-UHFFFAOYSA-N -2 3 469.280 4.832 1 0 JJAFHL COc1cc(=O)c2c([O-])c3c(oc-2c1)-c1c2c(c(O)c(CC=C(C)C)c1[O-])OC(C)(C)[C@@H]2C3 ZINC000013373245 574413187 /nfs/dbraw/zinc/41/31/87/574413187.db2.gz WGHQJSXSGKUCQL-OAHLLOKOSA-N -2 3 450.487 4.905 1 0 endogenous,in-man JJAFHL COc1cc(=O)c2c([O-])c3c(oc-2c1)-c1c2c(c([O-])c(CC=C(C)C)c1[O-])OC(C)(C)[C@@H]2C3 ZINC000013373245 574413188 /nfs/dbraw/zinc/41/31/88/574413188.db2.gz WGHQJSXSGKUCQL-OAHLLOKOSA-N -3 3 450.487 4.905 1 0 endogenous,in-man JJAFHL