smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3nc(N)[nH]c3c2)n1 ZINC000001552821 561677572 /nfs/dbraw/zinc/67/75/72/561677572.db2.gz GCOUBMRQKZVBLN-OAQYLSRUSA-N -1 3 546.584 3.303 1 0 KGAFHM COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3[nH]c(N)nc3c2)n1 ZINC000001552821 561677571 /nfs/dbraw/zinc/67/75/71/561677571.db2.gz GCOUBMRQKZVBLN-OAQYLSRUSA-N -1 3 546.584 3.303 1 0 KGAFHM O=C(CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1)[N-]N1C(=O)c2ccccc2C1=O ZINC000001660380 561679144 /nfs/dbraw/zinc/67/91/44/561679144.db2.gz LHWRKXRBLICGLE-UHFFFAOYSA-N -1 3 596.406 3.469 1 0 KGAFHM CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001660583 561679093 /nfs/dbraw/zinc/67/90/93/561679093.db2.gz FWCLBJMXRRMPGA-LOSJGSFVSA-N -1 3 505.527 3.434 1 0 KGAFHM CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@@H](Oc2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001660584 561679133 /nfs/dbraw/zinc/67/91/33/561679133.db2.gz FWCLBJMXRRMPGA-DQEYMECFSA-N -1 3 505.527 3.434 1 0 KGAFHM CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@H](Oc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001660585 561679125 /nfs/dbraw/zinc/67/91/25/561679125.db2.gz FWCLBJMXRRMPGA-JWQCQUIFSA-N -1 3 505.527 3.434 1 0 KGAFHM CCOc1cc(NC(C)=O)ccc1C(=O)[N-]N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001660586 561679066 /nfs/dbraw/zinc/67/90/66/561679066.db2.gz FWCLBJMXRRMPGA-RPBOFIJWSA-N -1 3 505.527 3.434 1 0 KGAFHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F ZINC000001855858 561679643 /nfs/dbraw/zinc/67/96/43/561679643.db2.gz IBTKQXCOBNNMMN-VGMNWLOBSA-N -1 3 588.951 3.222 1 0 KGAFHM CCCCc1ccc(CN(C)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001887275 561679998 /nfs/dbraw/zinc/67/99/98/561679998.db2.gz GAOZGMHPQQMRHE-UHFFFAOYSA-N -1 3 506.632 3.478 1 0 KGAFHM CCCCc1ccc(CN(C)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001887275 561679996 /nfs/dbraw/zinc/67/99/96/561679996.db2.gz GAOZGMHPQQMRHE-UHFFFAOYSA-N -1 3 506.632 3.478 1 0 KGAFHM CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001890623 561679934 /nfs/dbraw/zinc/67/99/34/561679934.db2.gz FGMTYUVVFDDGAY-UHFFFAOYSA-N -1 3 527.629 3.191 1 0 KGAFHM CCCCc1nc(C)c(CC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001890623 561679933 /nfs/dbraw/zinc/67/99/33/561679933.db2.gz FGMTYUVVFDDGAY-UHFFFAOYSA-N -1 3 527.629 3.191 1 0 KGAFHM CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003842620 561683967 /nfs/dbraw/zinc/68/39/67/561683967.db2.gz ZESJWRQEKWRHME-SANMLTNESA-N -1 3 569.666 3.496 1 0 KGAFHM CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003842620 561683966 /nfs/dbraw/zinc/68/39/66/561683966.db2.gz ZESJWRQEKWRHME-SANMLTNESA-N -1 3 569.666 3.496 1 0 KGAFHM CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)[N-]S(C)(=O)=O ZINC000003915854 561684901 /nfs/dbraw/zinc/68/49/01/561684901.db2.gz YLHWBQKQACUIES-HHIXDIKQSA-N -1 3 740.989 3.415 1 0 KGAFHM O=C([O-])[C@H](CNC(=O)c1cc2sc(CCC3CC[NH2+]CC3)cc2s1)[N-]S(=O)(=O)c1cccs1 ZINC000003932396 561687748 /nfs/dbraw/zinc/68/77/48/561687748.db2.gz WVUZBVPGGBTRTK-HNNXBMFYSA-N -1 3 527.715 3.118 1 0 KGAFHM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(S(=O)(=O)Cc3ccccc3)CCCNC2)C(=O)[O-])cc1 ZINC000003977008 561692002 /nfs/dbraw/zinc/69/20/02/561692002.db2.gz GSCDUHGSEPUEQF-NGQVCNFZSA-N -1 3 566.676 3.220 1 0 KGAFHM CC[C@@H](NC(=O)c1ccc(C(=N)N2CCSC2)cc1F)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000003979000 561692149 /nfs/dbraw/zinc/69/21/49/561692149.db2.gz HDZLABVCRGBRRD-HXUWFJFHSA-N -1 3 506.644 3.405 1 0 KGAFHM C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc([O-])c(Br)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000005822432 561698708 /nfs/dbraw/zinc/69/87/08/561698708.db2.gz QYMMTIVLYXHSHK-SVSKSJJFSA-N -1 3 594.547 3.478 1 0 KGAFHM COC(=O)[C@H](Cc1ccc([O-])c(Br)c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C ZINC000005923856 561700307 /nfs/dbraw/zinc/70/03/07/561700307.db2.gz LLPRWYROJYMXJJ-OALUTQOASA-N -1 3 537.407 3.197 1 0 KGAFHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O2)cc1F ZINC000006003685 561701055 /nfs/dbraw/zinc/70/10/55/561701055.db2.gz IBTKQXCOBNNMMN-CIUDSAMLSA-N -1 3 588.951 3.222 1 0 KGAFHM CCOC(=O)c1sc([N-]c2nc3c(c(N4CCNCC4)n2)CCN3Cc2cc(OC)c(OC)c(OC)c2)nc1C ZINC000006745282 561703219 /nfs/dbraw/zinc/70/32/19/561703219.db2.gz JJEXCEHCSSBKLS-UHFFFAOYSA-N -1 3 569.688 3.160 1 0 KGAFHM O=CN([O-])[C@@H](CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000013471947 561714147 /nfs/dbraw/zinc/71/41/47/561714147.db2.gz ZOYPENCXBQHGNW-KRWDZBQOSA-N -1 3 518.510 3.090 1 0 KGAFHM O=CN([O-])[C@H](CCN1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000013471948 561714056 /nfs/dbraw/zinc/71/40/56/561714056.db2.gz ZOYPENCXBQHGNW-QGZVFWFLSA-N -1 3 518.510 3.090 1 0 KGAFHM COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCNCC2)C(=O)[O-])cc1 ZINC000013488151 561715468 /nfs/dbraw/zinc/71/54/68/561715468.db2.gz XWPPXDLAKCOOIP-DEOSSOPVSA-N -1 3 522.623 3.070 1 0 KGAFHM O=C([O-])Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21 ZINC000013493284 561716601 /nfs/dbraw/zinc/71/66/01/561716601.db2.gz NVNOZTZNKBRSDF-UHFFFAOYSA-N -1 3 519.004 3.022 1 0 KGAFHM CN[C@@H](Cc1ccccc1)C(=O)NCCCC[C@@H](C(=O)[O-])N(CC(C)C)S(=O)(=O)c1ccc(C)cc1 ZINC000013587700 561720929 /nfs/dbraw/zinc/72/09/29/561720929.db2.gz CNJNMHALPQEGGD-DQEYMECFSA-N -1 3 517.692 3.212 1 0 KGAFHM O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCCCC4)s3)n[n-]c1-2)NN1CCOCC1 ZINC000013588760 561721229 /nfs/dbraw/zinc/72/12/29/561721229.db2.gz LSTRAYXTXXYFLO-UHFFFAOYSA-N -1 3 506.588 3.344 1 0 KGAFHM CCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737981 561725711 /nfs/dbraw/zinc/72/57/11/561725711.db2.gz KDVUBEGBXWLUDF-UHFFFAOYSA-N -1 3 512.574 3.153 1 0 KGAFHM CCCc1nc(C)n2c(=O)n(CC(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737981 561725710 /nfs/dbraw/zinc/72/57/10/561725710.db2.gz KDVUBEGBXWLUDF-UHFFFAOYSA-N -1 3 512.574 3.153 1 0 KGAFHM CCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737986 561725689 /nfs/dbraw/zinc/72/56/89/561725689.db2.gz XXJCQFFQFGZDEG-UHFFFAOYSA-N -1 3 517.619 3.073 1 0 KGAFHM CCCc1nc(C)n2nc(S(=O)(=O)N(C)C)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737986 561725687 /nfs/dbraw/zinc/72/56/87/561725687.db2.gz XXJCQFFQFGZDEG-UHFFFAOYSA-N -1 3 517.619 3.073 1 0 KGAFHM CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC ZINC000013765589 561728410 /nfs/dbraw/zinc/72/84/10/561728410.db2.gz GKCGBBQXEYNYKZ-SDUSCBPUSA-N -1 3 518.632 3.327 1 0 KGAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC1OCCO1 ZINC000013780897 561729375 /nfs/dbraw/zinc/72/93/75/561729375.db2.gz ZUISPZKCFZDABE-YZIHRLCOSA-N -1 3 504.624 3.466 1 0 KGAFHM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCN1CCCC1=O ZINC000013780912 561729307 /nfs/dbraw/zinc/72/93/07/561729307.db2.gz IWEQMCSDVPZVMA-UMTXDNHDSA-N -1 3 515.651 3.325 1 0 KGAFHM COc1ccc([N-]S(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1 ZINC000013782732 561729830 /nfs/dbraw/zinc/72/98/30/561729830.db2.gz LVFWTBJPVUYJFU-UHFFFAOYSA-N -1 3 501.390 3.161 1 0 KGAFHM O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CCN(Cc5ccc(F)cc5)CC4)cc3cc-2[n-]1 ZINC000013833432 561733823 /nfs/dbraw/zinc/73/38/23/561733823.db2.gz JPTSXECDLXVSLG-UHFFFAOYSA-N -1 3 502.554 3.379 1 0 KGAFHM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(S(=O)(=O)Cc3ccccc3)CCCNC2)C(=O)[O-])cc1 ZINC000014164552 561737187 /nfs/dbraw/zinc/73/71/87/561737187.db2.gz GSCDUHGSEPUEQF-QABMSTFYSA-N -1 3 566.676 3.220 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc([O-])cc1)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000014946346 561743590 /nfs/dbraw/zinc/74/35/90/561743590.db2.gz MXZUOYJAKKUHJB-AJIIGFCHSA-N -1 3 590.695 3.107 1 0 KGAFHM C[C@H](NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1N=NC(=S)S1 ZINC000014948738 561745039 /nfs/dbraw/zinc/74/50/39/561745039.db2.gz HBSLPEMCEWWBRI-NHYWBVRUSA-N -1 3 560.510 3.167 1 0 KGAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000014958935 561748158 /nfs/dbraw/zinc/74/81/58/561748158.db2.gz BOXKSUJUMGYENC-DPQOWFAMSA-N -1 3 535.563 3.159 1 0 KGAFHM Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@H](C(=O)[O-])C(C)C)cc1 ZINC000014958947 561748245 /nfs/dbraw/zinc/74/82/45/561748245.db2.gz KQCGWLCCELPMEF-CWDLOFLHSA-N -1 3 513.610 3.189 1 0 KGAFHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c1nnn2Cc1c(F)cccc1Cl ZINC000015987553 561753655 /nfs/dbraw/zinc/75/36/55/561753655.db2.gz MOHQKAVRFFFXDN-UHFFFAOYSA-N -1 3 502.959 3.336 1 0 KGAFHM O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCc1ccc(Br)cc1)ccc2[O-] ZINC000025422009 561762751 /nfs/dbraw/zinc/76/27/51/561762751.db2.gz WYQSOQBWKNACDW-UHFFFAOYSA-N -1 3 543.505 3.254 1 0 KGAFHM O=c1[nH]c2c(s1)c(CC[NH2+]CCS(=O)(=O)CCCOCCc1ccc([N-]S(=O)(=O)c3ccccc3)cc1)ccc2[O-] ZINC000025422020 561762676 /nfs/dbraw/zinc/76/26/76/561762676.db2.gz QLEDIBLHZXJHAW-UHFFFAOYSA-N -1 3 619.787 3.292 1 0 KGAFHM Nc1cc(C2=NO[C@@](C[N-]S(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025975407 561763551 /nfs/dbraw/zinc/76/35/51/561763551.db2.gz OSAPGOFESDADAR-LJAQVGFWSA-N -1 3 655.158 3.253 1 0 KGAFHM Nc1cc(C2=NO[C@](C[N-]S(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025975420 561763538 /nfs/dbraw/zinc/76/35/38/561763538.db2.gz OSAPGOFESDADAR-GDLZYMKVSA-N -1 3 655.158 3.253 1 0 KGAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1cccc2ccccc21)[N-]S(C)(=O)=O ZINC000026015489 561766239 /nfs/dbraw/zinc/76/62/39/561766239.db2.gz IMYRTZBIRLSPFG-RWSKJCERSA-N -1 3 679.861 3.391 1 0 KGAFHM CC(C)[C@@H](NC(=O)Cn1c(=O)c([N-]S(=O)(=O)C2CCCCC2)cnc1-c1ccc(F)cc1)C(=O)C(F)(F)F ZINC000026015909 561766348 /nfs/dbraw/zinc/76/63/48/561766348.db2.gz QBGJUUQENCBSBC-HXUWFJFHSA-N -1 3 560.570 3.396 1 0 KGAFHM CC(C)[C@H](NC(=O)Cn1c(=O)c([N-]S(=O)(=O)C2CCCCC2)cnc1-c1ccc(F)cc1)C(=O)C(F)(F)F ZINC000026015917 561766356 /nfs/dbraw/zinc/76/63/56/561766356.db2.gz QBGJUUQENCBSBC-FQEVSTJZSA-N -1 3 560.570 3.396 1 0 KGAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(C(F)(F)F)cc1)[N-]S(C)(=O)=O ZINC000026018415 561766517 /nfs/dbraw/zinc/76/65/17/561766517.db2.gz FGQNCFQKCUNIIC-HZFUHODCSA-N -1 3 697.798 3.256 1 0 KGAFHM CN1CCN(c2nc3cc(Cl)cc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3nc2N2CCN(C)CC2)CC1 ZINC000026170104 561769795 /nfs/dbraw/zinc/76/97/95/561769795.db2.gz JWQOORUAVDWGIY-UHFFFAOYSA-N -1 3 550.516 3.241 1 0 KGAFHM CCCc1cc(=O)n(CCNC(=O)NC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026172087 561770172 /nfs/dbraw/zinc/77/01/72/561770172.db2.gz RBDAOGSSQXGWTC-UHFFFAOYSA-N -1 3 556.671 3.490 1 0 KGAFHM CCCc1cc(=O)n(CCNC(=O)NC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026172087 561770171 /nfs/dbraw/zinc/77/01/71/561770171.db2.gz RBDAOGSSQXGWTC-UHFFFAOYSA-N -1 3 556.671 3.490 1 0 KGAFHM CCCc1cc(=O)n(CCN2C(=O)c3ccccc3C2=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026173305 561770397 /nfs/dbraw/zinc/77/03/97/561770397.db2.gz PKGZJJXRAFKTJO-UHFFFAOYSA-N -1 3 561.602 3.154 1 0 KGAFHM CCCc1cc(=O)n(CCN2C(=O)c3ccccc3C2=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026173305 561770396 /nfs/dbraw/zinc/77/03/96/561770396.db2.gz PKGZJJXRAFKTJO-UHFFFAOYSA-N -1 3 561.602 3.154 1 0 KGAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(S(=O)(=O)c3ccc4oc5ccccc5c4c3)CC2)ccc1[O-] ZINC000026279537 561778763 /nfs/dbraw/zinc/77/87/63/561778763.db2.gz SHUMLMXHWRHUSZ-DEOSSOPVSA-N -1 3 559.666 3.139 1 0 KGAFHM O=CN([O-])[C@@H](CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000026393789 561786382 /nfs/dbraw/zinc/78/63/82/561786382.db2.gz RYHIQCQLOAVPLG-KRWDZBQOSA-N -1 3 546.520 3.006 1 0 KGAFHM O=CN([O-])[C@H](CCC(=O)N1CCOCC1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000026393793 561786395 /nfs/dbraw/zinc/78/63/95/561786395.db2.gz RYHIQCQLOAVPLG-QGZVFWFLSA-N -1 3 546.520 3.006 1 0 KGAFHM CN1C(=O)N(C[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)C(=O)C1(C)C ZINC000026394477 561786570 /nfs/dbraw/zinc/78/65/70/561786570.db2.gz WASBGWNGXLFKPA-HNNXBMFYSA-N -1 3 559.519 3.040 1 0 KGAFHM CN1C(=O)N(C[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)C(=O)C1(C)C ZINC000026394481 561786562 /nfs/dbraw/zinc/78/65/62/561786562.db2.gz WASBGWNGXLFKPA-OAHLLOKOSA-N -1 3 559.519 3.040 1 0 KGAFHM CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C[C@@H](CC(=O)[O-])c3ccccc32)CC1 ZINC000026398967 561787909 /nfs/dbraw/zinc/78/79/09/561787909.db2.gz NADZKIPHPAUMCV-KBMIEXCESA-N -1 3 516.642 3.455 1 0 KGAFHM Cc1cccc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026404748 561789658 /nfs/dbraw/zinc/78/96/58/561789658.db2.gz DDFHGTISEIJPDI-DEOSSOPVSA-N -1 3 590.727 3.432 1 0 KGAFHM O=C(Cc1ccc(Cl)nc1Cl)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026467355 561789978 /nfs/dbraw/zinc/78/99/78/561789978.db2.gz BYWFTPSLQLKVRP-NRFANRHFSA-N -1 3 646.578 3.446 1 0 KGAFHM O=C(NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)cccc1F ZINC000026469172 561790088 /nfs/dbraw/zinc/79/00/88/561790088.db2.gz XRTHLCDFABNCKP-QFIPXVFZSA-N -1 3 598.653 3.093 1 0 KGAFHM O=C([O-])[C@H](CNC(=O)c1cc2cc(CCC3CC[NH2+]CC3)sc2s1)[N-]S(=O)(=O)c1cccs1 ZINC000026482108 561791887 /nfs/dbraw/zinc/79/18/87/561791887.db2.gz VKBWHHDLZWUCHL-INIZCTEOSA-N -1 3 527.715 3.118 1 0 KGAFHM COC(=O)[C@H](Cc1ccc([O-])c(Oc2ccc(C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)OC)cc2)c1)NC(=O)OCc1ccccc1 ZINC000026566539 561797084 /nfs/dbraw/zinc/79/70/84/561797084.db2.gz IGAOZGMOROAEDW-KCHLEUMXSA-N -1 3 736.775 3.164 1 0 KGAFHM CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)NCP(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000026574550 561798819 /nfs/dbraw/zinc/79/88/19/561798819.db2.gz SGNDOZCVRGPBDJ-SFTDATJTSA-N -1 3 505.508 3.134 1 0 KGAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccccc1Cl ZINC000026580126 561805473 /nfs/dbraw/zinc/80/54/73/561805473.db2.gz KOBODZSCPVRLNE-UHFFFAOYSA-N -1 3 579.075 3.185 1 0 KGAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000026580329 561805754 /nfs/dbraw/zinc/80/57/54/561805754.db2.gz MXBFJEVFDKAGHE-UHFFFAOYSA-N -1 3 579.075 3.185 1 0 KGAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000026637017 561805946 /nfs/dbraw/zinc/80/59/46/561805946.db2.gz UHKRNFAYEQVYLG-UHFFFAOYSA-N -1 3 579.075 3.185 1 0 KGAFHM O=C1OC(=CCn2cc(Br)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000026641277 561806578 /nfs/dbraw/zinc/80/65/78/561806578.db2.gz NHBNAIMIHMUURS-ODLFYWEKSA-N -1 3 511.328 3.385 1 0 KGAFHM O=C1OC(=CCn2cc(I)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000026641387 561806631 /nfs/dbraw/zinc/80/66/31/561806631.db2.gz RGHGJHIODOIVDB-ODLFYWEKSA-N -1 3 558.328 3.227 1 0 KGAFHM CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O)[NH2+]CC(=O)[O-] ZINC000026645481 561807348 /nfs/dbraw/zinc/80/73/48/561807348.db2.gz GCAWTNIQEBFYPP-RUZDIDTESA-N -1 3 567.650 3.341 1 0 KGAFHM CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O)[NH2+]CC(=O)[O-] ZINC000026645481 561807346 /nfs/dbraw/zinc/80/73/46/561807346.db2.gz GCAWTNIQEBFYPP-RUZDIDTESA-N -1 3 567.650 3.341 1 0 KGAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000026648273 561807928 /nfs/dbraw/zinc/80/79/28/561807928.db2.gz QNWNZTXXFLDHGT-UHFFFAOYSA-N -1 3 628.626 3.430 1 0 KGAFHM CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3c[nH]c(=O)[n-]c3=O)cc21 ZINC000026735395 561817308 /nfs/dbraw/zinc/81/73/08/561817308.db2.gz KZLYTDDAKITJND-RUZDIDTESA-N -1 3 526.578 3.436 1 0 KGAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]CC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1[O-] ZINC000026742384 561818273 /nfs/dbraw/zinc/81/82/73/561818273.db2.gz DUPYGVGICIIQTC-NDEPHWFRSA-N -1 3 667.757 3.088 1 0 KGAFHM COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCN(C)C)c3c2OC(F)F)CC1 ZINC000026837137 561824791 /nfs/dbraw/zinc/82/47/91/561824791.db2.gz KSWXJPLKLVZJIR-UHFFFAOYSA-N -1 3 534.535 3.337 1 0 KGAFHM O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCc1cc3ccccc3o1)ccc2[O-] ZINC000026949262 561828730 /nfs/dbraw/zinc/82/87/30/561828730.db2.gz ZZPIHHKVQNVOOR-UHFFFAOYSA-N -1 3 504.630 3.238 1 0 KGAFHM O=c1[nH]c2c(s1)c(CCNCCS(=O)(=O)CCCOCCc1nccc3ccccc31)ccc2[O-] ZINC000026951221 561828773 /nfs/dbraw/zinc/82/87/73/561828773.db2.gz JWZFCPVMYZWJCB-UHFFFAOYSA-N -1 3 515.657 3.040 1 0 KGAFHM CC(C)[C@@H](NC(=O)Cn1c(-c2ccccc2)ccc([N-]S(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F ZINC000026977211 561831038 /nfs/dbraw/zinc/83/10/38/561831038.db2.gz ULZDXKJGJLTMDC-JOCHJYFZSA-N -1 3 550.559 3.124 1 0 KGAFHM CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ccc([N-]S(=O)(=O)Cc2ccncc2)c1=O)C(=O)C(F)(F)F ZINC000026977218 561831025 /nfs/dbraw/zinc/83/10/25/561831025.db2.gz ULZDXKJGJLTMDC-QFIPXVFZSA-N -1 3 550.559 3.124 1 0 KGAFHM CCCNC(=O)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c2ccc(OC)cc2)cc1 ZINC000027102253 561839009 /nfs/dbraw/zinc/83/90/09/561839009.db2.gz JGCVLBQWIPMLIG-WNJJXGMVSA-N -1 3 584.695 3.089 1 0 KGAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(C)cc2)cc1 ZINC000027102312 561839093 /nfs/dbraw/zinc/83/90/93/561839093.db2.gz YFSMSVTWATWTTE-AHWVRZQESA-N -1 3 513.616 3.258 1 0 KGAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccccc2C)cc1 ZINC000027105767 561839958 /nfs/dbraw/zinc/83/99/58/561839958.db2.gz YPBNVIORRRKXKG-AHWVRZQESA-N -1 3 513.616 3.258 1 0 KGAFHM COc1ccc([C@H](NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000027109315 561840958 /nfs/dbraw/zinc/84/09/58/561840958.db2.gz DTIGTHXBZCFSQT-GOTSBHOMSA-N -1 3 520.007 3.429 1 0 KGAFHM Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)[N-]S(=O)(=O)Cc2ccccc2)cn1 ZINC000027200293 561844926 /nfs/dbraw/zinc/84/49/26/561844926.db2.gz MNLYTTAJTRVGFR-RPWUZVMVSA-N -1 3 590.533 3.309 1 0 KGAFHM Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)[N-]S(=O)(=O)Cc2ccccc2)cs1 ZINC000027207224 561846139 /nfs/dbraw/zinc/84/61/39/561846139.db2.gz PZYHGMLSFGSYMS-YADHBBJMSA-N -1 3 596.562 3.370 1 0 KGAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)[O-] ZINC000027302421 561849283 /nfs/dbraw/zinc/84/92/83/561849283.db2.gz SYDKUXARUOQYRZ-CHQNGUEUSA-N -1 3 630.767 3.026 1 0 KGAFHM COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2[O-])cc1 ZINC000027518593 561862411 /nfs/dbraw/zinc/86/24/11/561862411.db2.gz WSEWTWAUPHGPDH-AHKZPQOWSA-N -1 3 526.655 3.450 1 0 KGAFHM [NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)[O-] ZINC000027618833 561872315 /nfs/dbraw/zinc/87/23/15/561872315.db2.gz VTISSSXXCFONHD-LBPRGKRZSA-N -1 3 543.070 3.487 1 0 KGAFHM [NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(F)c2)c(I)c1)C(=O)[O-] ZINC000027618838 561872320 /nfs/dbraw/zinc/87/23/20/561872320.db2.gz VTISSSXXCFONHD-GFCCVEGCSA-N -1 3 543.070 3.487 1 0 KGAFHM [NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)[O-] ZINC000027624587 561872952 /nfs/dbraw/zinc/87/29/52/561872952.db2.gz AUDCVADYFGNJFH-ZDUSSCGKSA-N -1 3 553.090 3.161 1 0 KGAFHM [NH3+][C@H](Cc1cc(I)c(Oc2ccc([O-])c(C=O)c2)c(I)c1)C(=O)[O-] ZINC000027624593 561872920 /nfs/dbraw/zinc/87/29/20/561872920.db2.gz AUDCVADYFGNJFH-CYBMUJFWSA-N -1 3 553.090 3.161 1 0 KGAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027650032 561876382 /nfs/dbraw/zinc/87/63/82/561876382.db2.gz ZOSYJPPWXGTRGT-VWLOTQADSA-N -1 3 587.662 3.090 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2cc(Br)cc(Br)c2)cc1N1CCNCC1 ZINC000027656703 561877783 /nfs/dbraw/zinc/87/77/83/561877783.db2.gz UVOSGSZEWAWRAU-UHFFFAOYSA-N -1 3 505.232 3.431 1 0 KGAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1ccc(N2CCN(CCN3CCOCC3)CC2)c(F)c1 ZINC000027705287 561878652 /nfs/dbraw/zinc/87/86/52/561878652.db2.gz CTEVYPNDEWWZDP-PDDLMNHVSA-N -1 3 603.780 3.038 1 0 KGAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCN2CCOCC2)CC1 ZINC000027711530 561879795 /nfs/dbraw/zinc/87/97/95/561879795.db2.gz WLMBFUAQPCCEBO-AYWVHJORSA-N -1 3 621.770 3.177 1 0 KGAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)[O-] ZINC000027741315 561882518 /nfs/dbraw/zinc/88/25/18/561882518.db2.gz IPBUPOIKMNEPGS-ULNSLHSMSA-N -1 3 598.700 3.271 1 0 KGAFHM Cc1cc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc(CCC(=O)[O-])[n+]1CCN ZINC000027888940 561889682 /nfs/dbraw/zinc/88/96/82/561889682.db2.gz RGGNEHIRDNARSU-ZEQKJWHPSA-O -1 3 672.658 3.188 1 0 KGAFHM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)[N-]CC(=O)OCc1ccccc1 ZINC000028009013 561896042 /nfs/dbraw/zinc/89/60/42/561896042.db2.gz IBPZVDLKMJYZON-NSVAZKTRSA-N -1 3 686.753 3.318 1 0 KGAFHM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)[N-]CC(=O)OCc1ccccc1 ZINC000028009019 561896036 /nfs/dbraw/zinc/89/60/36/561896036.db2.gz IBPZVDLKMJYZON-PBWSGDRGSA-N -1 3 686.753 3.318 1 0 KGAFHM CCCCNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028022793 561898812 /nfs/dbraw/zinc/89/88/12/561898812.db2.gz KLZAXYQZEJDROW-BJKOFHAPSA-N -1 3 534.613 3.123 1 0 KGAFHM CCCCNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028022798 561898893 /nfs/dbraw/zinc/89/88/93/561898893.db2.gz KLZAXYQZEJDROW-ZEQRLZLVSA-N -1 3 534.613 3.123 1 0 KGAFHM CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@H]2[N-]S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000028339579 561913831 /nfs/dbraw/zinc/91/38/31/561913831.db2.gz UBWCFTVMEDMMPH-HOOSLVGPSA-N -1 3 523.124 3.059 1 0 KGAFHM O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000028353331 561915935 /nfs/dbraw/zinc/91/59/35/561915935.db2.gz QUAXYWWCJLRJOY-YGKZAACZSA-N -1 3 510.081 3.144 1 0 KGAFHM O=C(CN1CCOCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000028353337 561915962 /nfs/dbraw/zinc/91/59/62/561915962.db2.gz QUAXYWWCJLRJOY-MFEFFIJZSA-N -1 3 510.081 3.144 1 0 KGAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC=C[C@@H]1C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028362622 561917055 /nfs/dbraw/zinc/91/70/55/561917055.db2.gz UKYWKJIUBJGEDI-SLGBHXFTSA-N -1 3 568.759 3.364 1 0 KGAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](Cc3ccccc3)C(=O)OCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028381233 561920170 /nfs/dbraw/zinc/92/01/70/561920170.db2.gz SKFVJKOVFBXBGS-ZRZSVVQOSA-N -1 3 731.730 3.328 1 0 KGAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](Cc3ccccc3)C(=O)OCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028381244 561920173 /nfs/dbraw/zinc/92/01/73/561920173.db2.gz SKFVJKOVFBXBGS-TVEKYVLPSA-N -1 3 731.730 3.328 1 0 KGAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C1C(=O)[N-]C(=O)N1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028381731 561920282 /nfs/dbraw/zinc/92/02/82/561920282.db2.gz XHQRXCCMFVCFTO-SYAGSKQDSA-N -1 3 513.683 3.472 1 0 KGAFHM CCCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384628 561920805 /nfs/dbraw/zinc/92/08/05/561920805.db2.gz UKZYOBUKMZMZIX-GVXSCFBNSA-N -1 3 513.610 3.415 1 0 KGAFHM CCCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384639 561920780 /nfs/dbraw/zinc/92/07/80/561920780.db2.gz UKZYOBUKMZMZIX-TUSQITKMSA-N -1 3 513.610 3.415 1 0 KGAFHM CCCC[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384654 561920807 /nfs/dbraw/zinc/92/08/07/561920807.db2.gz UKZYOBUKMZMZIX-IEZKXTBUSA-N -1 3 513.610 3.415 1 0 KGAFHM CCCC[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1)C(=O)[O-] ZINC000028384661 561920774 /nfs/dbraw/zinc/92/07/74/561920774.db2.gz UKZYOBUKMZMZIX-ZODMCCGTSA-N -1 3 513.610 3.415 1 0 KGAFHM Cc1ccc(F)cc1C[C@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000028384668 561920830 /nfs/dbraw/zinc/92/08/30/561920830.db2.gz KQCGWLCCELPMEF-LLZJGCNPSA-N -1 3 513.610 3.189 1 0 KGAFHM Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(O[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000028384674 561920809 /nfs/dbraw/zinc/92/08/09/561920809.db2.gz KQCGWLCCELPMEF-KTIWRFAQSA-N -1 3 513.610 3.189 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)[O-] ZINC000028385925 561921034 /nfs/dbraw/zinc/92/10/34/561921034.db2.gz MAKUSAJTXWUWHK-NNSISHGFSA-N -1 3 571.543 3.437 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(=O)[O-] ZINC000028385931 561921076 /nfs/dbraw/zinc/92/10/76/561921076.db2.gz MAKUSAJTXWUWHK-HYGPGOAJSA-N -1 3 571.543 3.437 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000028386850 561921267 /nfs/dbraw/zinc/92/12/67/561921267.db2.gz GERHAXJHCLVDBJ-GRYUFTJMSA-N -1 3 517.573 3.020 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000028386857 561921263 /nfs/dbraw/zinc/92/12/63/561921263.db2.gz GERHAXJHCLVDBJ-JHMXWDHMSA-N -1 3 517.573 3.020 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000028386863 561921210 /nfs/dbraw/zinc/92/12/10/561921210.db2.gz BOXKSUJUMGYENC-VVMVZBAXSA-N -1 3 535.563 3.159 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000028386869 561921219 /nfs/dbraw/zinc/92/12/19/561921219.db2.gz BOXKSUJUMGYENC-FMNCTDSISA-N -1 3 535.563 3.159 1 0 KGAFHM COc1cnc(Cl)c([N-]c2ncnc3cc(OCCN4CCN(C(C)=O)CC4)cc(OC(C)C)c32)n1 ZINC000028530398 561934795 /nfs/dbraw/zinc/93/47/95/561934795.db2.gz IBNSIFQELQQCOW-UHFFFAOYSA-N -1 3 516.002 3.156 1 0 KGAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)c(F)c2F)cc1)C(=O)[O-] ZINC000028703482 561947730 /nfs/dbraw/zinc/94/77/30/561947730.db2.gz XDMNZEZWMRVFLP-AUBMYDRESA-N -1 3 553.553 3.298 1 0 KGAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)[O-])c(C)c1 ZINC000028710156 561951002 /nfs/dbraw/zinc/95/10/02/561951002.db2.gz JQEZMOGAXNWFSH-NHKHRBQYSA-N -1 3 637.803 3.059 1 0 KGAFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1 ZINC000028898222 561979392 /nfs/dbraw/zinc/97/93/92/561979392.db2.gz BNMNXPAFKBDIBX-RNWIMVQKSA-N -1 3 545.596 3.050 1 0 KGAFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1 ZINC000028898227 561979412 /nfs/dbraw/zinc/97/94/12/561979412.db2.gz BNMNXPAFKBDIBX-BTYSJIOQSA-N -1 3 545.596 3.050 1 0 KGAFHM C[C@H]([N-]S(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(N3CCNCC3)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898666 561979565 /nfs/dbraw/zinc/97/95/65/561979565.db2.gz AQQTZODZRROJFT-KRWDZBQOSA-N -1 3 635.683 3.401 1 0 KGAFHM COc1ccc(CC(Cc2ccc(OC)c(OC)c2)[NH2+]C[C@@H](O)Cc2ccc([O-])c([N-]S(C)(=O)=O)c2)cc1OC ZINC000028958122 561983582 /nfs/dbraw/zinc/98/35/82/561983582.db2.gz WRXCIXZVWQRAMR-QHCPKHFHSA-N -1 3 574.696 3.145 1 0 KGAFHM CC1(C)CN=C([C@@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977449 561987117 /nfs/dbraw/zinc/98/71/17/561987117.db2.gz MPATWCVMQRCFQR-MOPGFXCFSA-N -1 3 558.604 3.106 1 0 KGAFHM CC1(C)CN=C([C@H](Cc2ccc([C@@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977454 561987162 /nfs/dbraw/zinc/98/71/62/561987162.db2.gz MPATWCVMQRCFQR-OALUTQOASA-N -1 3 558.604 3.106 1 0 KGAFHM CC1(C)CN=C([C@@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977459 561987126 /nfs/dbraw/zinc/98/71/26/561987126.db2.gz MPATWCVMQRCFQR-RTBURBONSA-N -1 3 558.604 3.106 1 0 KGAFHM CC1(C)CN=C([C@H](Cc2ccc([C@H]3CC(=O)[N-]S3(=O)=O)cc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)N1 ZINC000028977464 561987211 /nfs/dbraw/zinc/98/72/11/561987211.db2.gz MPATWCVMQRCFQR-RBUKOAKNSA-N -1 3 558.604 3.106 1 0 KGAFHM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977566 561987338 /nfs/dbraw/zinc/98/73/38/561987338.db2.gz GHZZKDIRNWVGOA-VJTSUQJLSA-N -1 3 570.668 3.059 1 0 KGAFHM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977572 561987323 /nfs/dbraw/zinc/98/73/23/561987323.db2.gz GHZZKDIRNWVGOA-GPXOXTDOSA-N -1 3 570.668 3.059 1 0 KGAFHM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977577 561987282 /nfs/dbraw/zinc/98/72/82/561987282.db2.gz GHZZKDIRNWVGOA-PZUNEJSGSA-N -1 3 570.668 3.059 1 0 KGAFHM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977583 561987262 /nfs/dbraw/zinc/98/72/62/561987262.db2.gz GHZZKDIRNWVGOA-QLBJFCOMSA-N -1 3 570.668 3.059 1 0 KGAFHM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977589 561987266 /nfs/dbraw/zinc/98/72/66/561987266.db2.gz HRQDONKCLCDEJL-ZODMCCGTSA-N -1 3 588.658 3.199 1 0 KGAFHM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977595 561987344 /nfs/dbraw/zinc/98/73/44/561987344.db2.gz HRQDONKCLCDEJL-SDUSCBPUSA-N -1 3 588.658 3.199 1 0 KGAFHM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977600 561987288 /nfs/dbraw/zinc/98/72/88/561987288.db2.gz HRQDONKCLCDEJL-IEZKXTBUSA-N -1 3 588.658 3.199 1 0 KGAFHM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](Cc4ccccc4F)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977607 561987285 /nfs/dbraw/zinc/98/72/85/561987285.db2.gz HRQDONKCLCDEJL-NQHRYMMQSA-N -1 3 588.658 3.199 1 0 KGAFHM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977614 561987278 /nfs/dbraw/zinc/98/72/78/561987278.db2.gz LEUYMQLWZMGUTG-AFESJLNVSA-N -1 3 584.695 3.450 1 0 in-vitro KGAFHM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977620 561987260 /nfs/dbraw/zinc/98/72/60/561987260.db2.gz LEUYMQLWZMGUTG-ARMFNRFLSA-N -1 3 584.695 3.450 1 0 KGAFHM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977626 561987347 /nfs/dbraw/zinc/98/73/47/561987347.db2.gz LEUYMQLWZMGUTG-DMTNHVFBSA-N -1 3 584.695 3.450 1 0 KGAFHM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(F)c3)C3=NC[C@@H](CCc4ccccc4)N3)cc2)S(=O)(=O)[N-]1 ZINC000028977632 561987270 /nfs/dbraw/zinc/98/72/70/561987270.db2.gz LEUYMQLWZMGUTG-LGPLSSKUSA-N -1 3 584.695 3.450 1 0 KGAFHM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977687 561987264 /nfs/dbraw/zinc/98/72/64/561987264.db2.gz WKMAICJDDONBOR-ZPJFYFFZSA-N -1 3 706.840 3.388 1 0 KGAFHM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@@H]1CC(=O)[N-]S1(=O)=O ZINC000028977693 561987292 /nfs/dbraw/zinc/98/72/92/561987292.db2.gz WKMAICJDDONBOR-MGONOCMRSA-N -1 3 706.840 3.388 1 0 KGAFHM Cc1cc(C[C@@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977699 561987302 /nfs/dbraw/zinc/98/73/02/561987302.db2.gz WKMAICJDDONBOR-HCLMJZEPSA-N -1 3 706.840 3.388 1 0 KGAFHM Cc1cc(C[C@H](NS(=O)(=O)c2cccc(F)c2)C2=NC[C@@H](CCCOc3cccc(S(C)(=O)=O)c3)N2)ccc1[C@H]1CC(=O)[N-]S1(=O)=O ZINC000028977706 561987319 /nfs/dbraw/zinc/98/73/19/561987319.db2.gz WKMAICJDDONBOR-LDVROUIZSA-N -1 3 706.840 3.388 1 0 KGAFHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C(=O)[O-])cc1 ZINC000028978669 561987973 /nfs/dbraw/zinc/98/79/73/561987973.db2.gz VWDASDWMYRCPOB-KYJUHHDHSA-N -1 3 590.746 3.282 1 0 KGAFHM CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979595 561988243 /nfs/dbraw/zinc/98/82/43/561988243.db2.gz LYSXNUYBLRZDFY-IYPOZPNPSA-N -1 3 553.087 3.067 1 0 KGAFHM CNS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979599 561988315 /nfs/dbraw/zinc/98/83/15/561988315.db2.gz LYSXNUYBLRZDFY-YLZCUGDYSA-N -1 3 553.087 3.067 1 0 KGAFHM CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979621 561988267 /nfs/dbraw/zinc/98/82/67/561988267.db2.gz LLWQJQVMOJMEHD-XYDKVEKUSA-N -1 3 567.114 3.409 1 0 KGAFHM CN(C)S(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979627 561988330 /nfs/dbraw/zinc/98/83/30/561988330.db2.gz LLWQJQVMOJMEHD-XUDAUXSOSA-N -1 3 567.114 3.409 1 0 KGAFHM COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[n-]c3ccccc3c(=O)c2C)cc1OC ZINC000028979719 561988287 /nfs/dbraw/zinc/98/82/87/561988287.db2.gz LQNSXPJEKWTUPK-QHCPKHFHSA-N -1 3 527.577 3.080 1 0 KGAFHM COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[n-]c3ccccc3c(=O)c2C)cc1 ZINC000028979737 561988279 /nfs/dbraw/zinc/98/82/79/561988279.db2.gz XLFMAUBWHRIARE-VWLOTQADSA-N -1 3 511.578 3.114 1 0 KGAFHM CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCc2nn[n-]n2)c1 ZINC000029038841 561989311 /nfs/dbraw/zinc/98/93/11/561989311.db2.gz NWNAJZAIHGZXNI-UHFFFAOYSA-N -1 3 556.699 3.440 1 0 KGAFHM CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCc2nnn[n-]2)c1 ZINC000029038841 561989310 /nfs/dbraw/zinc/98/93/10/561989310.db2.gz NWNAJZAIHGZXNI-UHFFFAOYSA-N -1 3 556.699 3.440 1 0 KGAFHM C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)n1)c1ccccc1 ZINC000029039561 561989942 /nfs/dbraw/zinc/98/99/42/561989942.db2.gz ATOFQCNJCIXUFD-ANFLZCCJSA-N -1 3 590.644 3.093 1 0 KGAFHM C[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)n1)c1ccccc1 ZINC000029039561 561989941 /nfs/dbraw/zinc/98/99/41/561989941.db2.gz ATOFQCNJCIXUFD-ANFLZCCJSA-N -1 3 590.644 3.093 1 0 KGAFHM CC(C)(NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)n1)c1ccccc1 ZINC000029039563 561989946 /nfs/dbraw/zinc/98/99/46/561989946.db2.gz JDZRKOSYRSDDBS-NSOVKSMOSA-N -1 3 604.671 3.268 1 0 KGAFHM CC(C)(NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)n1)c1ccccc1 ZINC000029039563 561989945 /nfs/dbraw/zinc/98/99/45/561989945.db2.gz JDZRKOSYRSDDBS-NSOVKSMOSA-N -1 3 604.671 3.268 1 0 KGAFHM CCCC=Cc1cn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1O ZINC000029052850 561994688 /nfs/dbraw/zinc/99/46/88/561994688.db2.gz ZQAWEGVAHRMQAY-BQYQJAHWSA-N -1 3 522.649 3.346 1 0 KGAFHM CC(C)CCn1cc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029053548 561994679 /nfs/dbraw/zinc/99/46/79/561994679.db2.gz PKNPUXNJTPBFHM-UHFFFAOYSA-N -1 3 536.657 3.261 1 0 KGAFHM CC(C)CCn1cc(-c2ccccc2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000029053743 561994682 /nfs/dbraw/zinc/99/46/82/561994682.db2.gz KVPKDKYQNKXTNZ-UHFFFAOYSA-N -1 3 530.628 3.200 1 0 KGAFHM CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)[N-]c4nnc(C(F)(F)F)s4)cnc3OC(C)(C)[C@H]2O)cc1 ZINC000029056164 561995089 /nfs/dbraw/zinc/99/50/89/561995089.db2.gz ZDXXVJICMIZGTQ-CVEARBPZSA-N -1 3 557.576 3.318 1 0 KGAFHM CN(C)Cc1nccn1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130719 562002705 /nfs/dbraw/zinc/00/27/05/562002705.db2.gz JENHCPNBBPPGMN-GOSISDBHSA-N -1 3 526.059 3.055 1 0 KGAFHM CN(C)Cc1nccn1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130721 562002713 /nfs/dbraw/zinc/00/27/13/562002713.db2.gz JENHCPNBBPPGMN-SFHVURJKSA-N -1 3 526.059 3.055 1 0 in-vitro KGAFHM CN(C)Cc1nccn1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130775 562002824 /nfs/dbraw/zinc/00/28/24/562002824.db2.gz KJUQWLSBEXCOOD-RXNMKEHESA-N -1 3 524.043 3.484 1 0 KGAFHM CN(C)Cc1nccn1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029130777 562002861 /nfs/dbraw/zinc/00/28/61/562002861.db2.gz KJUQWLSBEXCOOD-HCWHUNCVSA-N -1 3 524.043 3.484 1 0 KGAFHM CNCc1nccn1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029131262 562002986 /nfs/dbraw/zinc/00/29/86/562002986.db2.gz AVPBCEQISPAHLX-VDZSZVPASA-N -1 3 510.016 3.141 1 0 KGAFHM CNCc1nccn1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000029131264 562002976 /nfs/dbraw/zinc/00/29/76/562002976.db2.gz AVPBCEQISPAHLX-ZBZNSMLMSA-N -1 3 510.016 3.141 1 0 KGAFHM O=C1[C@H]([N-]S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F ZINC000029131401 562003012 /nfs/dbraw/zinc/00/30/12/562003012.db2.gz ATUOWYMDQOHEOU-AUNDYOGISA-N -1 3 566.080 3.254 1 0 KGAFHM O=C1[C@@H]([N-]S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc(-n2ccnc2CN2CCOCC2)cc1F ZINC000029131404 562002997 /nfs/dbraw/zinc/00/29/97/562002997.db2.gz ATUOWYMDQOHEOU-QILOHQJPSA-N -1 3 566.080 3.254 1 0 KGAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccccc3[O-])[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029205405 562005122 /nfs/dbraw/zinc/00/51/22/562005122.db2.gz YRGFCIZKVJWYMD-AKEHSPCASA-N -1 3 519.506 3.250 1 0 KGAFHM Cc1oc(=O)n(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c1[O-] ZINC000029207473 562005299 /nfs/dbraw/zinc/00/52/99/562005299.db2.gz KEMLTGLUJRRKCP-KRWDZBQOSA-N -1 3 560.563 3.178 1 0 KGAFHM Cc1oc(=O)n(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c1[O-] ZINC000029207479 562005343 /nfs/dbraw/zinc/00/53/43/562005343.db2.gz KEMLTGLUJRRKCP-QGZVFWFLSA-N -1 3 560.563 3.178 1 0 KGAFHM COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)[O-])C2 ZINC000029410503 562021560 /nfs/dbraw/zinc/02/15/60/562021560.db2.gz VAQUOHIPGUNOLA-ROUUACIJSA-N -1 3 556.251 3.451 1 0 KGAFHM COc1c(Br)cc2c(c1Br)CN(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)[O-])C2 ZINC000029410506 562021595 /nfs/dbraw/zinc/02/15/95/562021595.db2.gz VAQUOHIPGUNOLA-MSOLQXFVSA-N -1 3 556.251 3.451 1 0 KGAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1nc(S(C)(=O)=O)n2C ZINC000029477805 562026672 /nfs/dbraw/zinc/02/66/72/562026672.db2.gz DBOFYPYOFJZIKZ-UHFFFAOYSA-N -1 3 517.619 3.421 1 0 KGAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1nc(S(C)(=O)=O)n2C ZINC000029477805 562026671 /nfs/dbraw/zinc/02/66/71/562026671.db2.gz DBOFYPYOFJZIKZ-UHFFFAOYSA-N -1 3 517.619 3.421 1 0 KGAFHM N[C@@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000029486121 562028342 /nfs/dbraw/zinc/02/83/42/562028342.db2.gz AANYKQZXVMXUEA-VXKWHMMOSA-N -1 3 613.133 3.069 1 0 KGAFHM N[C@H](CCC(=O)N[C@@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000029486123 562028359 /nfs/dbraw/zinc/02/83/59/562028359.db2.gz AANYKQZXVMXUEA-YADHBBJMSA-N -1 3 613.133 3.069 1 0 KGAFHM N[C@@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000029486125 562028399 /nfs/dbraw/zinc/02/83/99/562028399.db2.gz AANYKQZXVMXUEA-FCHUYYIVSA-N -1 3 613.133 3.069 1 0 KGAFHM N[C@H](CCC(=O)N[C@H](CSC(=O)N([O-])c1ccc(Cl)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1 ZINC000029486128 562028362 /nfs/dbraw/zinc/02/83/62/562028362.db2.gz AANYKQZXVMXUEA-FGZHOGPDSA-N -1 3 613.133 3.069 1 0 KGAFHM CCOC(=O)C1=C(COCCN2CC(=O)[N-]C2=O)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000029487870 562028700 /nfs/dbraw/zinc/02/87/00/562028700.db2.gz AIHFEHWVBFPNGQ-LOFJQREMSA-N -1 3 526.373 3.353 1 0 KGAFHM CCOC(=O)C1=C(COCCN2CC(=O)[N-]C2=O)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000029487873 562028739 /nfs/dbraw/zinc/02/87/39/562028739.db2.gz AIHFEHWVBFPNGQ-QTTZHIOCSA-N -1 3 526.373 3.353 1 0 KGAFHM C[C@@H](O)[C@H](NC(=O)[C@H](CC1CCC(C)CC1)[C@H](CCC(F)(F)F)N([O-])C=O)C(=O)Nc1nccs1 ZINC000034016280 562038085 /nfs/dbraw/zinc/03/80/85/562038085.db2.gz NILCMFLELRIIDL-KUALIISLSA-N -1 3 522.590 3.339 1 0 KGAFHM CCCCN(CCNC[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000034946425 562044031 /nfs/dbraw/zinc/04/40/31/562044031.db2.gz SEPMRQHFLHXBBG-QFIPXVFZSA-N -1 3 501.649 3.196 1 0 KGAFHM Nc1ccc([C@H]([N-]S(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000036093430 562047198 /nfs/dbraw/zinc/04/71/98/562047198.db2.gz PYACADUHDHRESY-LSYYVWMOSA-N -1 3 569.703 3.297 1 0 KGAFHM O=C([C@@H]([N-]S(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1cccnc1)N1CCC(CCF)CC1 ZINC000036093431 562047174 /nfs/dbraw/zinc/04/71/74/562047174.db2.gz IWGZNXJOJJHGQP-IGKIAQTJSA-N -1 3 555.676 3.110 1 0 KGAFHM O=C([C@@H]([N-]S(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccncc1)N1CCC(CCF)CC1 ZINC000036093432 562047161 /nfs/dbraw/zinc/04/71/61/562047161.db2.gz HVEWIOIUIVIDHA-IGKIAQTJSA-N -1 3 555.676 3.110 1 0 KGAFHM O=C([C@@H]([N-]S(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)cc1)N1CCC(CCF)CC1 ZINC000036093433 562047177 /nfs/dbraw/zinc/04/71/77/562047177.db2.gz CTPDUUGHVJVZPO-CUBQBAPOSA-N -1 3 570.687 3.421 1 0 KGAFHM Nc1cc([C@H]([N-]S(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)ccc1O ZINC000036093436 562047215 /nfs/dbraw/zinc/04/72/15/562047215.db2.gz HRHRKYASCRBKQN-FIPFOOKPSA-N -1 3 585.702 3.003 1 0 KGAFHM O=C([C@@H]([N-]S(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCO2)N1CCC(CCF)CC1 ZINC000036093437 562047143 /nfs/dbraw/zinc/04/71/43/562047143.db2.gz LXFFDVVDVWUJRT-OUTSHDOLSA-N -1 3 598.697 3.444 1 0 KGAFHM O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O ZINC000036338738 562057395 /nfs/dbraw/zinc/05/73/95/562057395.db2.gz WIERMBKITJHTJD-ZYWWQZICSA-N -1 3 544.995 3.401 1 0 KGAFHM CN1CCN(CC(=O)Nc2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@@H]2[N-]S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000038140985 562063135 /nfs/dbraw/zinc/06/31/35/562063135.db2.gz UBWCFTVMEDMMPH-RHGYRFJNSA-N -1 3 523.124 3.059 1 0 KGAFHM COc1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)[C@H]2SCCC(=O)N1CCNCC1 ZINC000038147689 562065615 /nfs/dbraw/zinc/06/56/15/562065615.db2.gz QKFIQHKUTOTSKK-SANMLTNESA-N -1 3 510.591 3.298 1 0 KGAFHM COc1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)[C@@H]2SCCC(=O)N1CCNCC1 ZINC000038147690 562065610 /nfs/dbraw/zinc/06/56/10/562065610.db2.gz QKFIQHKUTOTSKK-AREMUKBSSA-N -1 3 510.591 3.298 1 0 KGAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)[O-] ZINC000038855640 562072398 /nfs/dbraw/zinc/07/23/98/562072398.db2.gz GERHAXJHCLVDBJ-PBXXJUDPSA-N -1 3 517.573 3.020 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000040421970 562075875 /nfs/dbraw/zinc/07/58/75/562075875.db2.gz XIYCDKDVRFRZCO-LDLFBNOTSA-N -1 3 520.508 3.077 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000040421972 562075857 /nfs/dbraw/zinc/07/58/57/562075857.db2.gz XIYCDKDVRFRZCO-YCASGBEESA-N -1 3 520.508 3.077 1 0 KGAFHM CS(=O)(=O)[N-]c1cc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)cc(S(C)(=O)=O)c1 ZINC000040425104 562076586 /nfs/dbraw/zinc/07/65/86/562076586.db2.gz HGNAWYKFKAMRLN-UHFFFAOYSA-N -1 3 511.969 3.121 1 0 KGAFHM CCOC(=O)c1sc([N-]c2nc(NCc3ccc(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C ZINC000040431183 562076903 /nfs/dbraw/zinc/07/69/03/562076903.db2.gz DTNPTKBZFKHCLF-UHFFFAOYSA-N -1 3 513.624 3.201 1 0 KGAFHM COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc([O-])c2)cc1 ZINC000040860173 562080721 /nfs/dbraw/zinc/08/07/21/562080721.db2.gz QMZQZXVEFMMDKK-RRPNLBNLSA-N -1 3 526.655 3.450 1 0 in-vitro KGAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)NCCNc3ccccc3)ccc1OCC)[n-]c2=O ZINC000040956604 562086697 /nfs/dbraw/zinc/08/66/97/562086697.db2.gz DDDBSNBQLYVDKA-UHFFFAOYSA-N -1 3 510.620 3.065 1 0 KGAFHM CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000042807021 562089962 /nfs/dbraw/zinc/08/99/62/562089962.db2.gz JFPHZEPZNXSNSJ-QHCPKHFHSA-N -1 3 615.696 3.455 1 0 KGAFHM CO[N-]C(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O ZINC000042835618 581098361 /nfs/dbraw/zinc/09/83/61/581098361.db2.gz IUQURQCHOSRPJM-UHFFFAOYSA-N -1 3 553.667 3.094 1 0 KGAFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)c1nc2ccccc2[n-]1 ZINC000043023088 562644966 /nfs/dbraw/zinc/64/49/66/562644966.db2.gz OEZKDFBBWQUWLW-SZJUTTIESA-N -1 3 539.636 3.096 1 0 KGAFHM Cn1c(=O)cc(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000043065330 562645354 /nfs/dbraw/zinc/64/53/54/562645354.db2.gz SSIZXVUYAOUIQY-UHFFFAOYSA-N -1 3 518.639 3.493 1 0 KGAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000043120787 562646126 /nfs/dbraw/zinc/64/61/26/562646126.db2.gz LVQDPXHGLLUJTK-UHFFFAOYSA-N -1 3 549.697 3.306 1 0 KGAFHM CC(C)[C@@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000043197113 562646828 /nfs/dbraw/zinc/64/68/28/562646828.db2.gz ZUNWVBNRQTWJFD-HGMMTPDKSA-N -1 3 552.619 3.103 1 0 in-vitro KGAFHM CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2CC(=O)[O-])c1 ZINC000044305367 562653444 /nfs/dbraw/zinc/65/34/44/562653444.db2.gz LNXGXUXEWRYUPG-JDXGNMNLSA-N -1 3 586.689 3.453 1 0 KGAFHM CCN1CCC[C@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)[N-]OC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1 ZINC000044351031 562654457 /nfs/dbraw/zinc/65/44/57/562654457.db2.gz MOUZVKTYPISKNR-SSEXGKCCSA-N -1 3 555.639 3.003 1 0 KGAFHM CCN1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)[N-]OC)cn(-c5cnc6c(c5)CCC6)c4n3)c2)C1 ZINC000044351034 562654472 /nfs/dbraw/zinc/65/44/72/562654472.db2.gz MOUZVKTYPISKNR-PMERELPUSA-N -1 3 555.639 3.003 1 0 KGAFHM CCO[N-]C(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C)CC4)cc3)ncc2c1=O ZINC000044351584 562654721 /nfs/dbraw/zinc/65/47/21/562654721.db2.gz RVVFBXLOAFQRJD-UHFFFAOYSA-N -1 3 567.694 3.484 1 0 KGAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)ccc1OCC)[n-]c2=O ZINC000044405668 562656689 /nfs/dbraw/zinc/65/66/89/562656689.db2.gz FVIYAPYVMNFXKW-UHFFFAOYSA-N -1 3 566.684 3.194 1 0 KGAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc1OCC)[n-]c2=O ZINC000044406393 562656851 /nfs/dbraw/zinc/65/68/51/562656851.db2.gz MOHNNTDSKJHBJS-UHFFFAOYSA-N -1 3 554.648 3.325 1 0 KGAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc1OCC)[n-]c2=O ZINC000044406488 562656857 /nfs/dbraw/zinc/65/68/57/562656857.db2.gz KVFGAZCMZWKTSP-UHFFFAOYSA-N -1 3 554.648 3.325 1 0 KGAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc1OCC)[n-]c2=O ZINC000044406536 562656934 /nfs/dbraw/zinc/65/69/34/562656934.db2.gz XDENNBZPJHPBJH-UHFFFAOYSA-N -1 3 536.658 3.186 1 0 KGAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(c4ccccc4C)CC3)ccc1OCC)[n-]c2=O ZINC000044406540 562656929 /nfs/dbraw/zinc/65/69/29/562656929.db2.gz HRSKABSDNJIQSH-UHFFFAOYSA-N -1 3 550.685 3.494 1 0 KGAFHM CCCC1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)S(=O)(=O)N1C ZINC000044416841 562656994 /nfs/dbraw/zinc/65/69/94/562656994.db2.gz KGAVERGGIXOHFH-LEWJYISDSA-N -1 3 563.654 3.196 1 0 KGAFHM CCCC1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)S(=O)(=O)N1C ZINC000044416846 562656977 /nfs/dbraw/zinc/65/69/77/562656977.db2.gz KGAVERGGIXOHFH-SFTDATJTSA-N -1 3 563.654 3.196 1 0 KGAFHM CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000044419064 562657420 /nfs/dbraw/zinc/65/74/20/562657420.db2.gz DWNNWOUIBKMYHH-ZKMPZPQNSA-N -1 3 556.685 3.001 1 0 KGAFHM COc1ccc(CSCCN(CCSCc2ccc(OC)cc2)CC(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000044430818 562657687 /nfs/dbraw/zinc/65/76/87/562657687.db2.gz BQJBCORTYFKCDN-UHFFFAOYSA-N -1 3 544.699 3.188 1 0 KGAFHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cn2ccc(N3CCNCC3)nc2=O)cc1 ZINC000045302950 562660756 /nfs/dbraw/zinc/66/07/56/562660756.db2.gz JBVKIHNLOMFWIH-UHFFFAOYSA-N -1 3 516.067 3.453 1 0 KGAFHM CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCOC(=O)NCC)C(=O)Nc1nccs1)N([O-])C=O ZINC000045325100 562661288 /nfs/dbraw/zinc/66/12/88/562661288.db2.gz OVFXZTUBUDHBCB-AABGKKOBSA-N -1 3 525.672 3.306 1 0 KGAFHM CC(C)[C@H](Oc1ccc(NC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000045495370 562662595 /nfs/dbraw/zinc/66/25/95/562662595.db2.gz XIYCDKDVRFRZCO-XFEVJDRUSA-N -1 3 520.508 3.077 1 0 KGAFHM CC(C)[C@H](Oc1ccc(NC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000045495372 562662610 /nfs/dbraw/zinc/66/26/10/562662610.db2.gz XIYCDKDVRFRZCO-AECOYVPUSA-N -1 3 520.508 3.077 1 0 KGAFHM CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC3CCN(C(C)C)CC3)nc(-c3ccccc3)n2)CC1 ZINC000049679282 562668829 /nfs/dbraw/zinc/66/88/29/562668829.db2.gz RRESUGLDBSIDFQ-SANMLTNESA-N -1 3 638.766 3.439 1 0 KGAFHM CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049709395 562671323 /nfs/dbraw/zinc/67/13/23/562671323.db2.gz GXDLGDXARBRYGK-NDEPHWFRSA-N -1 3 653.777 3.282 1 0 KGAFHM CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(OC3CCN(C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049711195 562671959 /nfs/dbraw/zinc/67/19/59/562671959.db2.gz CFWYHYMUFOIPRO-SANMLTNESA-N -1 3 609.724 3.266 1 0 KGAFHM CCN1CCN(c2cccc3c2CN([C@H](CCC[N-]S(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1 ZINC000049722755 562672533 /nfs/dbraw/zinc/67/25/33/562672533.db2.gz CLJZHEOPHRWZIL-XMMPIXPASA-N -1 3 582.727 3.025 1 0 KGAFHM Cc1cc(O)c2c(c1-c1ccc3c(c1[O-])C(=O)C[C@](C)([C@@H]1OC(=O)C[C@@H]1C)O3)O[C@](C)([C@@H]1OC(=O)C[C@H]1O)CC2=O ZINC000049745074 562673640 /nfs/dbraw/zinc/67/36/40/562673640.db2.gz PWCVOPRZVQEZQR-QICUOKTJSA-N -1 3 566.559 3.149 1 0 in-vitro KGAFHM O=C(c1ccc(N2CCOCC2)nc1)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049746210 562674316 /nfs/dbraw/zinc/67/43/16/562674316.db2.gz AERQFFVIPCVLOX-UHFFFAOYSA-N -1 3 638.690 3.353 1 0 KGAFHM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(CCCCO)cc(-c3ccccc3)n2)CC1 ZINC000049746489 562674462 /nfs/dbraw/zinc/67/44/62/562674462.db2.gz DALIHPSDSJCUCB-VWLOTQADSA-N -1 3 582.698 3.498 1 0 KGAFHM CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])CN(C)Cc1ccccc1 ZINC000049762465 562676565 /nfs/dbraw/zinc/67/65/65/562676565.db2.gz JNTKPVOLJAHUBC-PTJQVGQKSA-N -1 3 546.668 3.190 1 0 KGAFHM CC(C)(O)CCN1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049766670 562677138 /nfs/dbraw/zinc/67/71/38/562677138.db2.gz JKDDYURFOLUIJB-UHFFFAOYSA-N -1 3 534.622 3.442 1 0 KGAFHM CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(C(=O)N(C)C3CCN(C)CC3)cc(-c3ccccc3)n2)CC1 ZINC000049766786 562677219 /nfs/dbraw/zinc/67/72/19/562677219.db2.gz RAOFKNNXPSVYPH-NDEPHWFRSA-N -1 3 664.804 3.349 1 0 KGAFHM C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CN[C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049776330 562679364 /nfs/dbraw/zinc/67/93/64/562679364.db2.gz ROHLWINGUSSOET-GAGCCFQVSA-N -1 3 695.814 3.107 1 0 KGAFHM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC12C[C@H]3C[C@@H](C1)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)(C3)C2)C(=O)[O-] ZINC000049776388 562679509 /nfs/dbraw/zinc/67/95/09/562679509.db2.gz GIAWKYMKJDSNPI-YKEPCSEUSA-N -1 3 650.842 3.157 1 0 KGAFHM CCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000049778007 562680818 /nfs/dbraw/zinc/68/08/18/562680818.db2.gz IVBOPPJGGLJNOB-JXHHNEAKSA-N -1 3 552.532 3.363 1 0 KGAFHM CCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000049778008 562680789 /nfs/dbraw/zinc/68/07/89/562680789.db2.gz IVBOPPJGGLJNOB-FWDASRDPSA-N -1 3 552.532 3.363 1 0 KGAFHM CCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000049778009 562680807 /nfs/dbraw/zinc/68/08/07/562680807.db2.gz IVBOPPJGGLJNOB-GSDPDGKRSA-N -1 3 552.532 3.363 1 0 KGAFHM CCCC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000049778010 562680784 /nfs/dbraw/zinc/68/07/84/562680784.db2.gz IVBOPPJGGLJNOB-FQYQUSJJSA-N -1 3 552.532 3.363 1 0 KGAFHM CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]3[C@H]2OC(=O)N3C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@@]21C ZINC000049781904 562683110 /nfs/dbraw/zinc/68/31/10/562683110.db2.gz XUHXWDZBBBTRMP-BDPXBUMTSA-N -1 3 625.712 3.433 1 0 KGAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CC(C)C)C(=O)OCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000049833003 562687384 /nfs/dbraw/zinc/68/73/84/562687384.db2.gz YNNLJHVPFPRAAD-ISCITQQPSA-N -1 3 697.713 3.131 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000049833334 562687713 /nfs/dbraw/zinc/68/77/13/562687713.db2.gz FJEOSITYEZCOMQ-OYFGVDPJSA-N -1 3 653.099 3.427 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000049833334 562687712 /nfs/dbraw/zinc/68/77/12/562687712.db2.gz FJEOSITYEZCOMQ-OYFGVDPJSA-N -1 3 653.099 3.427 1 0 KGAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCS(=O)(=O)n3ccnn3)c1cc2-c1ccccc1Cl ZINC000049872432 562690022 /nfs/dbraw/zinc/69/00/22/562690022.db2.gz ZEXUOLZFDZCEIL-UHFFFAOYSA-N -1 3 521.942 3.174 1 0 KGAFHM COC(=S)[N-]C[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)c4c[nH]c5ccc(Br)cc45)CC3)c(F)c2)C(=O)O1 ZINC000049877516 562690180 /nfs/dbraw/zinc/69/01/80/562690180.db2.gz PZCPEYOHRMSPAM-KRWDZBQOSA-N -1 3 618.485 3.447 1 0 KGAFHM C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc([O-])c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000049878238 562690532 /nfs/dbraw/zinc/69/05/32/562690532.db2.gz QMYRWKWZINECMT-SVSKSJJFSA-N -1 3 641.547 3.320 1 0 KGAFHM CCOC(=O)c1sc([N-]c2nc(N(C)Cc3cc(OC)c(OC)c(OC)c3)cc(N3CCNCC3)n2)nc1C ZINC000049881576 562690944 /nfs/dbraw/zinc/69/09/44/562690944.db2.gz CELAACRDIWTXLD-UHFFFAOYSA-N -1 3 557.677 3.234 1 0 KGAFHM CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)[O-] ZINC000049881827 562691142 /nfs/dbraw/zinc/69/11/42/562691142.db2.gz NBHDIKSJKKZUEO-MNVNNWCQSA-N -1 3 524.662 3.297 1 0 KGAFHM CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 ZINC000049942301 562695448 /nfs/dbraw/zinc/69/54/48/562695448.db2.gz CBWQRQVEXJTNOT-ZLESDFJESA-N -1 3 687.838 3.276 1 0 in-vitro KGAFHM O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)N4CCN(CCC5CCCCC5)CC4)cc3cc-2[n-]1 ZINC000053006751 562696101 /nfs/dbraw/zinc/69/61/01/562696101.db2.gz GVMJHQLUQJFKIO-UHFFFAOYSA-N -1 3 501.653 3.091 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)CC3(CCCC3)N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053119636 562696261 /nfs/dbraw/zinc/69/62/61/562696261.db2.gz QNXWRSAPXMDOGL-UHFFFAOYSA-N -1 3 548.618 3.267 1 0 KGAFHM CC(C)C[C@@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C(=O)N1Cc1ccc(F)cc1 ZINC000053122826 562696248 /nfs/dbraw/zinc/69/62/48/562696248.db2.gz BMFPGWCXAMBWSM-GOSISDBHSA-N -1 3 550.634 3.369 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N(Cc3ccc(F)cc3)CC3(CCCC3)C1=O)[N-]2 ZINC000053122831 562696266 /nfs/dbraw/zinc/69/62/66/562696266.db2.gz LRVIMPIHNHMYML-UHFFFAOYSA-N -1 3 548.618 3.125 1 0 KGAFHM CC(C)(C)[C@H]1CC(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)C(=O)N1Cc1ccc(F)cc1 ZINC000053122842 562696218 /nfs/dbraw/zinc/69/62/18/562696218.db2.gz TVIFGVZDRIOKHO-HXUWFJFHSA-N -1 3 550.634 3.369 1 0 KGAFHM Cc1cc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1F ZINC000053218963 562696541 /nfs/dbraw/zinc/69/65/41/562696541.db2.gz KSLLJELXHJQTBA-JMJIWTKESA-N -1 3 574.656 3.288 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3cccc(F)c3F)C1=O)[N-]2 ZINC000053218964 562696558 /nfs/dbraw/zinc/69/65/58/562696558.db2.gz KQWSBCPJAUWKHF-ZANUSACKSA-N -1 3 578.619 3.118 1 0 KGAFHM Cc1cc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)ccc1F ZINC000053227591 562696570 /nfs/dbraw/zinc/69/65/70/562696570.db2.gz KSLLJELXHJQTBA-FACYHLHNSA-N -1 3 574.656 3.288 1 0 KGAFHM Cc1ccc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1F ZINC000053227592 562696585 /nfs/dbraw/zinc/69/65/85/562696585.db2.gz UAEQDKSEMQSNNS-FACYHLHNSA-N -1 3 574.656 3.288 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)[N-]2 ZINC000053239250 562696760 /nfs/dbraw/zinc/69/67/60/562696760.db2.gz HKVZDSUKEXMELI-ZUVUYASXSA-N -1 3 577.084 3.493 1 0 KGAFHM COc1cc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3C4CCC(CC4)[C@@H]32)ccc1F ZINC000053239287 562696755 /nfs/dbraw/zinc/69/67/55/562696755.db2.gz AZNCPURONGKAJW-IWVOFYLRSA-N -1 3 604.682 3.378 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053239337 562696736 /nfs/dbraw/zinc/69/67/36/562696736.db2.gz FAYJICPKRVLUFI-PXQYLUNASA-N -1 3 574.656 3.369 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3F)C1=O)[N-]2 ZINC000053246415 562696855 /nfs/dbraw/zinc/69/68/55/562696855.db2.gz GJOJVESSCGZFEI-UICDGQQBSA-N -1 3 578.619 3.118 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cc(F)ccc3F)C1=O)[N-]2 ZINC000053246432 562696897 /nfs/dbraw/zinc/69/68/97/562696897.db2.gz FHVHFBIAKSCACU-UICDGQQBSA-N -1 3 578.619 3.118 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)[N-]2 ZINC000053246506 562696977 /nfs/dbraw/zinc/69/69/77/562696977.db2.gz HKVZDSUKEXMELI-RLHIPHHXSA-N -1 3 577.084 3.493 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccs3)C1=O)[N-]2 ZINC000053271438 562696987 /nfs/dbraw/zinc/69/69/87/562696987.db2.gz CALQRYHVGBSXJK-NPWGZZIZSA-N -1 3 562.695 3.292 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053685054 562697718 /nfs/dbraw/zinc/69/77/18/562697718.db2.gz KMSYAEIZBCDWRW-PKOBYXMFSA-N -1 3 548.618 3.123 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)[N-]2 ZINC000053685057 562697709 /nfs/dbraw/zinc/69/77/09/562697709.db2.gz AKUPKUSPTUSPRT-AEFFLSMTSA-N -1 3 551.046 3.247 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccc(Cl)cc3)C1=O)[N-]2 ZINC000053685059 562697732 /nfs/dbraw/zinc/69/77/32/562697732.db2.gz AKUPKUSPTUSPRT-FUHWJXTLSA-N -1 3 551.046 3.247 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053685066 562697711 /nfs/dbraw/zinc/69/77/11/562697711.db2.gz KMSYAEIZBCDWRW-MJGOQNOKSA-N -1 3 548.618 3.123 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCC[C@@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000053685068 562697734 /nfs/dbraw/zinc/69/77/34/562697734.db2.gz KMSYAEIZBCDWRW-HKUYNNGSSA-N -1 3 548.618 3.123 1 0 KGAFHM N[C@@H](Cc1c(F)cc([O-])cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCC[NH2+]Cc1ccccc1)C(=O)[O-] ZINC000058582872 562699975 /nfs/dbraw/zinc/69/99/75/562699975.db2.gz LJRXUMNWBYPTNF-AWCRTANDSA-N -1 3 594.659 3.023 1 0 KGAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCOCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326835 562702740 /nfs/dbraw/zinc/70/27/40/562702740.db2.gz FNZSGFQIFDARNI-AWEZNQCLSA-N -1 3 503.518 3.473 1 0 KGAFHM C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1N1CCOCC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000060326836 562702705 /nfs/dbraw/zinc/70/27/05/562702705.db2.gz FNZSGFQIFDARNI-CQSZACIVSA-N -1 3 503.518 3.473 1 0 KGAFHM COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccccc3[O-])C(=O)O2)cc1 ZINC000064448766 562705539 /nfs/dbraw/zinc/70/55/39/562705539.db2.gz DTBLIWHZWJCLRI-OYFGVDPJSA-N -1 3 611.717 3.161 1 0 KGAFHM CCOc1ccccc1N1CCN(C[C@H](O)CN2C(=O)[N-]C(=O)C2(c2ccccc2)c2ccccc2)CC1 ZINC000064549178 562707994 /nfs/dbraw/zinc/70/79/94/562707994.db2.gz KRYMKJFSDYDRHS-VWLOTQADSA-N -1 3 514.626 3.064 1 0 KGAFHM CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)[N-]C(=O)C2(c2ccccc2)c2ccccc2)CC1 ZINC000064549179 562708009 /nfs/dbraw/zinc/70/80/09/562708009.db2.gz KRYMKJFSDYDRHS-RUZDIDTESA-N -1 3 514.626 3.064 1 0 KGAFHM Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc([O-])c([N-]S(C)(=O)=O)c3)c2)cc1C ZINC000064553954 562708312 /nfs/dbraw/zinc/70/83/12/562708312.db2.gz XCDHVLSPYCOLFS-PIKZIKFNSA-N -1 3 539.698 3.494 1 0 KGAFHM CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[n-]2)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064564356 562708565 /nfs/dbraw/zinc/70/85/65/562708565.db2.gz QPZUIKDMJBIUFK-ZVQINVJOSA-N -1 3 598.721 3.424 1 0 KGAFHM CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[n-]2)CCCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064564568 562708569 /nfs/dbraw/zinc/70/85/69/562708569.db2.gz HHGJSFPFAGIWKJ-XXLATIFVSA-N -1 3 526.658 3.492 1 0 KGAFHM CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[n-]2)CCCC4)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064564631 562708649 /nfs/dbraw/zinc/70/86/49/562708649.db2.gz XEKYRBPXHAMKGP-JPUXWFAOSA-N -1 3 512.631 3.102 1 0 KGAFHM C[C@H](Cc1cccc(CC(=O)NCC2CCCCC2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000064564735 562708638 /nfs/dbraw/zinc/70/86/38/562708638.db2.gz CAVQPEZJDPLULZ-BCHFMIIMSA-N -1 3 517.692 3.257 1 0 KGAFHM C[C@H](Cc1cccc(CC(=O)NCCCc2ccccc2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000064564768 562708616 /nfs/dbraw/zinc/70/86/16/562708616.db2.gz WNUBTKNYYAYBAW-PIKZIKFNSA-N -1 3 539.698 3.309 1 0 KGAFHM CCOc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)c1 ZINC000064564858 562708626 /nfs/dbraw/zinc/70/86/26/562708626.db2.gz XGNQEJUXRNBYCQ-HRFSGMKKSA-N -1 3 555.697 3.276 1 0 KGAFHM CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000064564891 562708613 /nfs/dbraw/zinc/70/86/13/562708613.db2.gz VUAYCOBWTWJBCO-SANMLTNESA-N -1 3 525.671 3.267 1 0 KGAFHM CC(=O)OC[C@H]1O[C@@H](Sc2nc3sc4c(c3c(=S)[n-]2)CCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000064573957 562708740 /nfs/dbraw/zinc/70/87/40/562708740.db2.gz NUILQCICJWTAIR-AUJACXKFSA-N -1 3 584.694 3.034 1 0 KGAFHM CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000064746502 562709102 /nfs/dbraw/zinc/70/91/02/562709102.db2.gz ZUNWVBNRQTWJFD-WQWSHVPRSA-N -1 3 552.619 3.103 1 0 in-vitro KGAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000065731305 562709150 /nfs/dbraw/zinc/70/91/50/562709150.db2.gz RPKMHCAOERKVEC-DYTOPAQESA-N -1 3 620.750 3.229 1 0 in-vitro KGAFHM CC(C)[C@H](Nc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066074361 562709798 /nfs/dbraw/zinc/70/97/98/562709798.db2.gz ZUNWVBNRQTWJFD-WSNNEZGNSA-N -1 3 552.619 3.103 1 0 KGAFHM CC(C)[C@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066074362 562709762 /nfs/dbraw/zinc/70/97/62/562709762.db2.gz ZUNWVBNRQTWJFD-LAMXGVLKSA-N -1 3 552.619 3.103 1 0 KGAFHM Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N([O-])C=O)CC2)c(C)cn1 ZINC000066074979 562709948 /nfs/dbraw/zinc/70/99/48/562709948.db2.gz SOTNGZPOQMJOPI-BVZFJXPGSA-N -1 3 521.659 3.402 1 0 KGAFHM Cc1nsc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N([O-])C=O)CC1 ZINC000066077841 562710329 /nfs/dbraw/zinc/71/03/29/562710329.db2.gz YAQNYFRHXMKRGE-HJPURHCSSA-N -1 3 527.688 3.464 1 0 KGAFHM Cc1cc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N([O-])C=O)CC2)cn1 ZINC000066077842 562710304 /nfs/dbraw/zinc/71/03/04/562710304.db2.gz ICCQWMPCYVXIPA-DFBJGRDBSA-N -1 3 521.659 3.402 1 0 KGAFHM C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(S(C)(=O)=O)cc2Cl)CC1)N([O-])C=O)c1ncc(F)cn1 ZINC000066078486 562710399 /nfs/dbraw/zinc/71/03/99/562710399.db2.gz BWHNAQMOABQLDB-BVZFJXPGSA-N -1 3 605.154 3.447 1 0 KGAFHM Cc1cnc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N([O-])C=O)CC2)c1 ZINC000066080165 562710720 /nfs/dbraw/zinc/71/07/20/562710720.db2.gz PQEGPXRQOCZFEH-DFBJGRDBSA-N -1 3 521.659 3.402 1 0 KGAFHM C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)N([O-])C=O)c1ncc(F)cn1 ZINC000066098590 562710955 /nfs/dbraw/zinc/71/09/55/562710955.db2.gz KPFZRWSNHNPUHB-SBUREZEXSA-N -1 3 562.495 3.213 1 0 KGAFHM CC(C)(C)C(=O)OCOP(=O)(CC=CCn1cc(Br)c(=O)[n-]c1=O)OCOC(=O)C(C)(C)C ZINC000066101342 562711326 /nfs/dbraw/zinc/71/13/26/562711326.db2.gz AXRHIHFEZSPVLG-BQYQJAHWSA-N -1 3 553.343 3.175 1 0 KGAFHM CC(C)(C)C(=O)OCOP(=O)(CC=CCn1cc(Br)c(=O)[n-]c1=O)OCOC(=O)C(C)(C)C ZINC000066102121 562711427 /nfs/dbraw/zinc/71/14/27/562711427.db2.gz AXRHIHFEZSPVLG-FPLPWBNLSA-N -1 3 553.343 3.175 1 0 KGAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066112909 562712128 /nfs/dbraw/zinc/71/21/28/562712128.db2.gz ZLKLIPZIHIGNIB-WSNNEZGNSA-N -1 3 553.603 3.070 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066112911 562712135 /nfs/dbraw/zinc/71/21/35/562712135.db2.gz ZLKLIPZIHIGNIB-WQWSHVPRSA-N -1 3 553.603 3.070 1 0 KGAFHM CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066112914 562712150 /nfs/dbraw/zinc/71/21/50/562712150.db2.gz ZLKLIPZIHIGNIB-LAMXGVLKSA-N -1 3 553.603 3.070 1 0 KGAFHM CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)[O-] ZINC000066112918 562712173 /nfs/dbraw/zinc/71/21/73/562712173.db2.gz ZLKLIPZIHIGNIB-HGMMTPDKSA-N -1 3 553.603 3.070 1 0 KGAFHM CC(=O)OC[C@H]1O[C@H](OCCCOc2cc([O-])c3c(c2)occ(-c2ccc(O)cc2)c3=O)C=C[C@@H]1OC(C)=O ZINC000066252747 562714904 /nfs/dbraw/zinc/71/49/04/562714904.db2.gz ZFXPCJRBHQHLRV-DMDYGQEQSA-N -1 3 540.521 3.433 1 0 KGAFHM COc1cc([O-])c2c(c1Br)C(=O)OCCCCC(=S)N[C@H](c1nc(CN)no1)CSC2 ZINC000071280908 562716597 /nfs/dbraw/zinc/71/65/97/562716597.db2.gz NAZDMQLULVBNAR-NSHDSACASA-N -1 3 531.454 3.237 1 0 KGAFHM Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N([O-])C=O)CCN(C(=O)C3CCC3)CC2)CC1 ZINC000071296070 562717401 /nfs/dbraw/zinc/71/74/01/562717401.db2.gz VKMTZVHITCDFFV-UHFFFAOYSA-N -1 3 523.671 3.117 1 0 KGAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4COc4ccc(C(C)(C)C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071318725 562718615 /nfs/dbraw/zinc/71/86/15/562718615.db2.gz XURYOEGYBXTQTO-UHFFFAOYSA-N -1 3 561.683 3.079 1 0 KGAFHM Cn1c(=O)cc(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(C)(C)C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071329355 562718857 /nfs/dbraw/zinc/71/88/57/562718857.db2.gz DVZWFDDQIOLGDS-UHFFFAOYSA-N -1 3 559.711 3.285 1 0 KGAFHM CCCN[C@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@H]2NCCC)n1 ZINC000072100141 562720262 /nfs/dbraw/zinc/72/02/62/562720262.db2.gz QYFBRDOQAYEJGC-PLQXJYEYSA-N -1 3 670.841 3.145 1 0 KGAFHM CCCN[C@H]1COCCN1c1nc([N-]c2nc(SC)cc(-c3cc(OC)c(OC)c(OC)c3)n2)nc(N2CCOC[C@@H]2NCCC)n1 ZINC000072100142 562720257 /nfs/dbraw/zinc/72/02/57/562720257.db2.gz QYFBRDOQAYEJGC-JWQCQUIFSA-N -1 3 670.841 3.145 1 0 KGAFHM CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072117036 562723343 /nfs/dbraw/zinc/72/33/43/562723343.db2.gz FAUDEVXHILGZGX-RSDPBLMXSA-N -1 3 528.009 3.380 1 0 KGAFHM CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CCc2ccccc2)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072117125 562723330 /nfs/dbraw/zinc/72/33/30/562723330.db2.gz NXMSKQZWUOZGFA-JBUDQFAYSA-N -1 3 507.591 3.116 1 0 KGAFHM N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072118967 562723761 /nfs/dbraw/zinc/72/37/61/562723761.db2.gz GFORVGYVHVFCPB-AHWVRZQESA-N -1 3 541.608 3.313 1 0 KGAFHM N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072118967 562723760 /nfs/dbraw/zinc/72/37/60/562723760.db2.gz GFORVGYVHVFCPB-AHWVRZQESA-N -1 3 541.608 3.313 1 0 KGAFHM CCCC1=C([O-])N(COC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)COC(=O)c2c(Cl)cccc2Cl)S(=O)(=O)N1C ZINC000072134028 562727133 /nfs/dbraw/zinc/72/71/33/562727133.db2.gz ZMVMHSITBIEOFV-SFTDATJTSA-N -1 3 658.513 3.093 1 0 KGAFHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3n[nH]c(I)c3c2)c1F ZINC000072141085 562729256 /nfs/dbraw/zinc/72/92/56/562729256.db2.gz NJRKQWJBZNDGIX-UHFFFAOYSA-N -1 3 521.287 3.245 1 0 KGAFHM Cc1nc(Nc2cc(-c3cccc([N-]S(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(C)CC2)n1 ZINC000072177581 562731860 /nfs/dbraw/zinc/73/18/60/562731860.db2.gz QWLOMYFDXCOOFH-UHFFFAOYSA-N -1 3 504.620 3.471 1 0 KGAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000072179319 562732275 /nfs/dbraw/zinc/73/22/75/562732275.db2.gz OATZJDFAZLVRED-RLRVUINOSA-N -1 3 615.910 3.009 1 0 KGAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000072179320 562732305 /nfs/dbraw/zinc/73/23/05/562732305.db2.gz OATZJDFAZLVRED-PBCVQOGKSA-N -1 3 615.910 3.009 1 0 KGAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000072179787 562732438 /nfs/dbraw/zinc/73/24/38/562732438.db2.gz RTVPOIHPHILOIU-RLRVUINOSA-N -1 3 660.361 3.118 1 0 KGAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[n-]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000072179788 562732410 /nfs/dbraw/zinc/73/24/10/562732410.db2.gz RTVPOIHPHILOIU-PBCVQOGKSA-N -1 3 660.361 3.118 1 0 KGAFHM O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[n-]c2c1=O ZINC000073157789 562733901 /nfs/dbraw/zinc/73/39/01/562733901.db2.gz JNBFORLQLVKROC-UHFFFAOYSA-N -1 3 520.492 3.153 1 0 KGAFHM Cc1ccccc1CC(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C ZINC000073223508 562736503 /nfs/dbraw/zinc/73/65/03/562736503.db2.gz QVSASOAORGVPLN-XEVVZDEMSA-N -1 3 637.822 3.197 1 0 KGAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1 ZINC000073223625 562736539 /nfs/dbraw/zinc/73/65/39/562736539.db2.gz JLRLJGRLKMITSJ-DLBZAZTESA-N -1 3 500.596 3.313 1 0 KGAFHM CC(C)(C)OC(=O)NCCNC(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)[N-]C5=O)CCC4 ZINC000073225031 562736803 /nfs/dbraw/zinc/73/68/03/562736803.db2.gz KDOZELVYUHEJJB-UHFFFAOYSA-N -1 3 518.570 3.297 1 0 KGAFHM CCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000073258678 562737078 /nfs/dbraw/zinc/73/70/78/562737078.db2.gz ROFYPCIHLWPSGO-UHFFFAOYSA-N -1 3 540.672 3.106 1 0 KGAFHM CCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000073258678 562737077 /nfs/dbraw/zinc/73/70/77/562737077.db2.gz ROFYPCIHLWPSGO-UHFFFAOYSA-N -1 3 540.672 3.106 1 0 KGAFHM COC(=O)c1sccc1S(=O)(=O)[N-][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000073310322 562737800 /nfs/dbraw/zinc/73/78/00/562737800.db2.gz ARSZMSABYRDJJH-CPUMGYLUSA-N -1 3 617.654 3.244 1 0 KGAFHM C/C1=C\[C@@H](C)C[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc([O-])c(Br)c2)N(C)C(=O)CNC(=O)[C@H](C)C1 ZINC000073354977 562738335 /nfs/dbraw/zinc/73/83/35/562738335.db2.gz INYUFROKXKFBJE-VJXRTOEVSA-N -1 3 580.520 3.089 1 0 KGAFHM CN1CCc2nc(C(=O)Nc3cc(-c4nn[n-]n4)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073386131 562738501 /nfs/dbraw/zinc/73/85/01/562738501.db2.gz YXCUTHJYEPRPLV-UHFFFAOYSA-N -1 3 515.024 3.208 1 0 KGAFHM CN1CCc2nc(C(=O)Nc3cc(-c4nnn[n-]4)ccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000073386131 562738500 /nfs/dbraw/zinc/73/85/00/562738500.db2.gz YXCUTHJYEPRPLV-UHFFFAOYSA-N -1 3 515.024 3.208 1 0 KGAFHM CC[C@H]1CN(c2nc(N)c(C(=O)NCC[N-]S(=O)(=O)C(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000082139803 562739223 /nfs/dbraw/zinc/73/92/23/562739223.db2.gz UYKYUPJVTLDNOT-IBGZPJMESA-N -1 3 667.586 3.100 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(F)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000082175563 562741649 /nfs/dbraw/zinc/74/16/49/562741649.db2.gz MIWPHKKTILHSTN-CPCREDONSA-N -1 3 707.719 3.020 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(F)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000082175860 562741671 /nfs/dbraw/zinc/74/16/71/562741671.db2.gz MIWPHKKTILHSTN-OWHBQTKESA-N -1 3 707.719 3.020 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(F)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000082175861 562741689 /nfs/dbraw/zinc/74/16/89/562741689.db2.gz MIWPHKKTILHSTN-RTOKGZNSSA-N -1 3 707.719 3.020 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(F)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000082175865 562741694 /nfs/dbraw/zinc/74/16/94/562741694.db2.gz MIWPHKKTILHSTN-YKILCQELSA-N -1 3 707.719 3.020 1 0 KGAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H]([N-]S(=O)(=O)c3sc(NC(C)=O)nc3C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000082182052 562742021 /nfs/dbraw/zinc/74/20/21/562742021.db2.gz KIMKHWDDLIMYNQ-QQJYNPJZSA-N -1 3 631.685 3.119 1 0 KGAFHM COC(=O)c1ccc([O-])c([C@H]2C3=C(O[C@H]2C(C)(C)O)[C@@H](C(=O)CCc2ccccc2)[C@@H](O)C=C3OC)c1 ZINC000084154073 291786367 /nfs/dbraw/zinc/78/63/67/291786367.db2.gz BUYHVQYKLADDJT-HZMCFHPPSA-N -1 3 508.567 3.409 1 0 biogenic,in-vitro KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccccc3Cl)C1=O)[N-]2 ZINC000084526844 562743263 /nfs/dbraw/zinc/74/32/63/562743263.db2.gz GTNNIUQMVQJTJS-NUGMEJGNSA-N -1 3 577.084 3.493 1 0 KGAFHM COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)C(=O)Nc2cccc(C)c2)cc1 ZINC000084541458 562743306 /nfs/dbraw/zinc/74/33/06/562743306.db2.gz BUKJGKBIYJOSDH-AHWVRZQESA-N -1 3 513.616 3.258 1 0 KGAFHM Cc1ccc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)cc1F ZINC000084544174 562743318 /nfs/dbraw/zinc/74/33/18/562743318.db2.gz UAEQDKSEMQSNNS-JMJIWTKESA-N -1 3 574.656 3.288 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3cc(F)ccc3F)C1=O)[N-]2 ZINC000084548949 562743297 /nfs/dbraw/zinc/74/32/97/562743297.db2.gz FHVHFBIAKSCACU-CQJTUVQWSA-N -1 3 578.619 3.118 1 0 KGAFHM Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c([N-]c2cc(CN3CCC[C@H](C)C3)ns2)n1 ZINC000084605162 562744364 /nfs/dbraw/zinc/74/43/64/562744364.db2.gz UEIDWGGSGUODLX-SFHVURJKSA-N -1 3 545.677 3.222 1 0 KGAFHM Cc1cn2c(-c3cnn(CC(=O)NN4CC=CC=N4)c3)cnc2c([N-]c2cc(CN3CCC[C@@H](C)C3)ns2)n1 ZINC000084605164 562744369 /nfs/dbraw/zinc/74/43/69/562744369.db2.gz UEIDWGGSGUODLX-GOSISDBHSA-N -1 3 545.677 3.222 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)[N-]2 ZINC000084610158 562744333 /nfs/dbraw/zinc/74/43/33/562744333.db2.gz POXSEBOSMJMBJD-NUGMEJGNSA-N -1 3 578.619 3.118 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000084655522 562747557 /nfs/dbraw/zinc/74/75/57/562747557.db2.gz OIXHVUKCOBIRBZ-JBOQNHBVSA-N -1 3 617.666 3.379 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000084655522 562747556 /nfs/dbraw/zinc/74/75/56/562747556.db2.gz OIXHVUKCOBIRBZ-JBOQNHBVSA-N -1 3 617.666 3.379 1 0 KGAFHM CC(=O)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000084669772 562748084 /nfs/dbraw/zinc/74/80/84/562748084.db2.gz VWDXNHLEXRACJL-QAXCHELISA-N -1 3 675.702 3.304 1 0 KGAFHM CC(=O)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000084669772 562748083 /nfs/dbraw/zinc/74/80/83/562748083.db2.gz VWDXNHLEXRACJL-QAXCHELISA-N -1 3 675.702 3.304 1 0 KGAFHM CC1(C)C[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)N(S(C)(=O)=O)C1 ZINC000084671500 562748574 /nfs/dbraw/zinc/74/85/74/562748574.db2.gz WYASJWPRGNYFKW-LEWJYISDSA-N -1 3 580.603 3.428 1 0 KGAFHM CC1(C)C[C@@H]([C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)N(S(C)(=O)=O)C1 ZINC000084671501 562748590 /nfs/dbraw/zinc/74/85/90/562748590.db2.gz WYASJWPRGNYFKW-SFTDATJTSA-N -1 3 580.603 3.428 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O ZINC000084707179 562750109 /nfs/dbraw/zinc/75/01/09/562750109.db2.gz JFVJHFHNKNJQPT-KWMCUTETSA-N -1 3 585.011 3.314 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O ZINC000084707184 562750061 /nfs/dbraw/zinc/75/00/61/562750061.db2.gz JFVJHFHNKNJQPT-WRHNGFHOSA-N -1 3 585.011 3.314 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O ZINC000084707188 562750081 /nfs/dbraw/zinc/75/00/81/562750081.db2.gz JFVJHFHNKNJQPT-XDBZFTIUSA-N -1 3 585.011 3.314 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4)C3)c(F)cc2c1=O ZINC000084707191 562750102 /nfs/dbraw/zinc/75/01/02/562750102.db2.gz JFVJHFHNKNJQPT-JMQGSBJISA-N -1 3 585.011 3.314 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O ZINC000084711744 562750703 /nfs/dbraw/zinc/75/07/03/562750703.db2.gz NDRRMCHQANHOKM-WVDZOPJMSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O ZINC000084711747 562750701 /nfs/dbraw/zinc/75/07/01/562750701.db2.gz NDRRMCHQANHOKM-HJWYETAXSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O ZINC000084711750 562750711 /nfs/dbraw/zinc/75/07/11/562750711.db2.gz NDRRMCHQANHOKM-DEXQXJORSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@](O)(Cn4cncn4)c4ccc(F)c(F)c4)C3)c(F)cc2c1=O ZINC000084711754 562750726 /nfs/dbraw/zinc/75/07/26/562750726.db2.gz NDRRMCHQANHOKM-OLRZCDJHSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O ZINC000084711768 562750705 /nfs/dbraw/zinc/75/07/05/562750705.db2.gz PQFDGMFYHVYEOD-WVDZOPJMSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O ZINC000084711770 562750699 /nfs/dbraw/zinc/75/06/99/562750699.db2.gz PQFDGMFYHVYEOD-HJWYETAXSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O ZINC000084711773 562750709 /nfs/dbraw/zinc/75/07/09/562750709.db2.gz PQFDGMFYHVYEOD-DEXQXJORSA-N -1 3 603.001 3.453 1 0 KGAFHM O=C([O-])c1cn(C2CC2)c2c(Cl)c(N3CC[C@H](NC[C@](O)(Cn4cncn4)c4ccc(F)cc4F)C3)c(F)cc2c1=O ZINC000084711775 562750724 /nfs/dbraw/zinc/75/07/24/562750724.db2.gz PQFDGMFYHVYEOD-OLRZCDJHSA-N -1 3 603.001 3.453 1 0 KGAFHM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(=O)[n-]cn1 ZINC000084724183 562751109 /nfs/dbraw/zinc/75/11/09/562751109.db2.gz AYBBBAJBBDEEQL-UHFFFAOYSA-N -1 3 511.542 3.136 1 0 KGAFHM CNCc1cc(OC)c(OC)c2c1[C@H]1[C@@H](O2)c2c3cc4c(c2O[C@H]1Cc1cccc(c1)Cc1ccc(O)cc1-3)N[C@@H]1C=C[C@]2(C(=O)[O-])O[C@@]1(O4)[C@H](O)[C@@H](O)[C@@H]2O ZINC000085488382 291785339 /nfs/dbraw/zinc/78/53/39/291785339.db2.gz XZIWQEPJAZISJK-XVGZJIIPSA-N -1 3 764.784 3.296 1 0 biogenic,in-vitro KGAFHM COc1c2c(ccc1OCNCCC(C)C)[C@@H]1COc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(-c4ccccc4)c3[C@@H]1O2 ZINC000085488626 565124418 /nfs/dbraw/zinc/12/44/18/565124418.db2.gz BGQMAPQPUKAUGC-BNJAHOAWSA-N -1 3 637.682 3.215 1 0 biogenic,in-vitro KGAFHM CCc1ccccc1/C=C/C[C@H](C)CC[NH2+]C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1ccc2c(c1)oc(C(N)=O)c(-c1ccc([O-])cc1)c2=O ZINC000085491243 291783027 /nfs/dbraw/zinc/78/30/27/291783027.db2.gz IEBZXOUZMARTNC-KPOBRPKFSA-N -1 3 702.757 3.187 1 0 biogenic,in-vitro KGAFHM COc1cc2cc(C3CCCC3)c(C(=O)C3CCCCC3)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592497 560065711 /nfs/dbraw/zinc/06/57/11/560065711.db2.gz OWZHDGZSYBSLHA-UQISNNMSSA-N -1 3 530.614 3.153 1 0 biogenic,in-vitro KGAFHM COc1cc2cc(C3CCCC3)c(C(=O)CCCC(C)C)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592502 560065856 /nfs/dbraw/zinc/06/58/56/560065856.db2.gz NXKGDWDBHBSBRC-YFTHNEECSA-N -1 3 532.630 3.399 1 0 biogenic,in-vitro KGAFHM CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085592548 560065692 /nfs/dbraw/zinc/06/56/92/560065692.db2.gz OEXSOEZSZACGFV-RPIXAJJHSA-N -1 3 540.609 3.025 1 0 biogenic,in-vitro KGAFHM COc1cc2cc(C)c(C(=O)C3CCCC3)c([O-])c2c(O[C@H]2O[C@H]([C@H](O)CCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592549 291788234 /nfs/dbraw/zinc/78/82/34/291788234.db2.gz QHFYYXMAEDXIRS-QGRMCIKPSA-N -1 3 566.647 3.415 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c(CCCO)c2O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595282 560063846 /nfs/dbraw/zinc/06/38/46/560063846.db2.gz OPJSOGCUCALULH-YLARBCNXSA-N -1 3 538.597 3.097 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(CCCO)c2O[C@@]1(C)CCc1ccc(N)nc1 ZINC000085595282 560063845 /nfs/dbraw/zinc/06/38/45/560063845.db2.gz OPJSOGCUCALULH-YLARBCNXSA-N -1 3 538.597 3.097 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c3c2O[C@@]1(C)CCCc1c(N)nccc1C3 ZINC000085595296 560063892 /nfs/dbraw/zinc/06/38/92/560063892.db2.gz GHRNHSKZXDJVHA-CVGLZXOCSA-N -1 3 506.555 3.467 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c3c2O[C@@]1(C)CCCc1c(N)nccc1C3 ZINC000085595296 560063890 /nfs/dbraw/zinc/06/38/90/560063890.db2.gz GHRNHSKZXDJVHA-CVGLZXOCSA-N -1 3 506.555 3.467 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c([C@H](CCO)c3ccnc(N)c3)c2OC1(C)C ZINC000085595297 560063942 /nfs/dbraw/zinc/06/39/42/560063942.db2.gz SWRFKKMHJZRRAZ-IODRWAEKSA-N -1 3 524.570 3.074 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c([C@H](CCO)c3ccnc(N)c3)c2OC1(C)C ZINC000085595297 560063940 /nfs/dbraw/zinc/06/39/40/560063940.db2.gz SWRFKKMHJZRRAZ-IODRWAEKSA-N -1 3 524.570 3.074 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c([C@H](CCCO)c3ccnc(N)c3)c2OC1(C)C ZINC000085595299 560063885 /nfs/dbraw/zinc/06/38/85/560063885.db2.gz JCBDWRRBOHDFJS-IHLDYDABSA-N -1 3 538.597 3.464 1 0 biogenic,in-vitro KGAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3c([C@H](CCCO)c3ccnc(N)c3)c2OC1(C)C ZINC000085595299 560063883 /nfs/dbraw/zinc/06/38/83/560063883.db2.gz JCBDWRRBOHDFJS-IHLDYDABSA-N -1 3 538.597 3.464 1 0 biogenic,in-vitro KGAFHM O=C([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2c(F)c(N3CCN(c4nc(NCCN5CCOCC5)nc(NCCN5CCOCC5)n4)CC3)c(F)cc2c1=O ZINC000095547926 562758971 /nfs/dbraw/zinc/75/89/71/562758971.db2.gz ZHIMTUWPJCXWMX-UHFFFAOYSA-N -1 3 802.806 3.045 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(I)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000095550554 562760266 /nfs/dbraw/zinc/76/02/66/562760266.db2.gz NKMNFFRSQATFHI-CPCREDONSA-N -1 3 815.625 3.486 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc(Cn3cc(I)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000095550555 562760261 /nfs/dbraw/zinc/76/02/61/562760261.db2.gz NKMNFFRSQATFHI-OWHBQTKESA-N -1 3 815.625 3.486 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(I)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000095550556 562760247 /nfs/dbraw/zinc/76/02/47/562760247.db2.gz NKMNFFRSQATFHI-RTOKGZNSSA-N -1 3 815.625 3.486 1 0 KGAFHM COc1ccc(C(OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2n2cc(Cn3cc(I)c(=O)[n-]c3=O)nn2)(c2ccccc2)c2ccccc2)cc1 ZINC000095550557 562760268 /nfs/dbraw/zinc/76/02/68/562760268.db2.gz NKMNFFRSQATFHI-YKILCQELSA-N -1 3 815.625 3.486 1 0 KGAFHM CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC[N-]C(=O)C(F)(F)F)S(=O)(=O)c1ccc(OC)cc1 ZINC000095552944 562760826 /nfs/dbraw/zinc/76/08/26/562760826.db2.gz KXVHHBRALMFARC-WDJPJFJCSA-N -1 3 603.660 3.109 1 0 KGAFHM COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095566608 562765147 /nfs/dbraw/zinc/76/51/47/562765147.db2.gz OWZXPDVXLJNLKX-IQLGONJTSA-N -1 3 645.800 3.274 1 0 KGAFHM COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095566872 562765286 /nfs/dbraw/zinc/76/52/86/562765286.db2.gz ZMMDKPDQHKDHMZ-GVNDJSPXSA-N -1 3 649.763 3.105 1 0 KGAFHM Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc([N-]S(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095566873 562765301 /nfs/dbraw/zinc/76/53/01/562765301.db2.gz LONDANACKWROGN-VDWGHMIBSA-N -1 3 615.774 3.266 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1 ZINC000095567329 562765667 /nfs/dbraw/zinc/76/56/67/562765667.db2.gz LPILWMFVJVLZEW-XMERXJNXSA-N -1 3 637.802 3.027 1 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1 ZINC000095568137 562766337 /nfs/dbraw/zinc/76/63/37/562766337.db2.gz CCERUAOHUBIFKB-IPVFLDMMSA-N -1 3 621.803 3.327 1 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C1=O ZINC000095568546 562766713 /nfs/dbraw/zinc/76/67/13/562766713.db2.gz IRMPOCWSMNNYEQ-CUMRGQLISA-N -1 3 623.700 3.306 1 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000095569643 562767579 /nfs/dbraw/zinc/76/75/79/562767579.db2.gz QUHWMHIEAURXFS-TYPXCFOJSA-N -1 3 601.747 3.337 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000095569684 562767591 /nfs/dbraw/zinc/76/75/91/562767591.db2.gz FKJHQXRSTKRGFV-GVNDJSPXSA-N -1 3 649.763 3.105 1 0 KGAFHM CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc([N-]S(=O)(=O)c4ccccc4C)cc3C(=O)N2C)O1 ZINC000095570895 562768618 /nfs/dbraw/zinc/76/86/18/562768618.db2.gz QLGZFZUBHHPYSN-WPYKKVEZSA-N -1 3 515.632 3.093 1 0 KGAFHM C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2CC1=O ZINC000095571343 562769003 /nfs/dbraw/zinc/76/90/03/562769003.db2.gz YFCVYZPKCSKPDI-UMQWNRPGSA-N -1 3 619.737 3.096 1 0 KGAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC[C@H]1C(=O)N(C)C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095572709 562769456 /nfs/dbraw/zinc/76/94/56/562769456.db2.gz IQOAMFFVHITITM-LIRRHRJNSA-N -1 3 559.586 3.088 1 0 KGAFHM CC[C@H](C)[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095573958 562769844 /nfs/dbraw/zinc/76/98/44/562769844.db2.gz HYPQUMPLSZWFKU-UDRYDWDBSA-N -1 3 605.556 3.276 1 0 KGAFHM CC[C@H](C)[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095573959 562769834 /nfs/dbraw/zinc/76/98/34/562769834.db2.gz HYPQUMPLSZWFKU-VTBJMMJKSA-N -1 3 605.556 3.276 1 0 KGAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCC(C)(C)C ZINC000095574067 562769875 /nfs/dbraw/zinc/76/98/75/562769875.db2.gz LOZGNRLMTKPQGD-GPDJSRIXSA-N -1 3 593.545 3.248 1 0 KGAFHM C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(=O)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095575028 562770140 /nfs/dbraw/zinc/77/01/40/562770140.db2.gz JCMNSQMODCXBBJ-ZDUSSCGKSA-N -1 3 516.517 3.200 1 0 KGAFHM C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(=O)CC1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095575029 562770151 /nfs/dbraw/zinc/77/01/51/562770151.db2.gz JCMNSQMODCXBBJ-CYBMUJFWSA-N -1 3 516.517 3.200 1 0 KGAFHM CCCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095575653 562770348 /nfs/dbraw/zinc/77/03/48/562770348.db2.gz VHXUMDFDTPHNJE-FUIIOXLASA-N -1 3 593.545 3.393 1 0 KGAFHM CCCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095575654 562770373 /nfs/dbraw/zinc/77/03/73/562770373.db2.gz VHXUMDFDTPHNJE-UHWLUGAPSA-N -1 3 593.545 3.393 1 0 KGAFHM CC(C)C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095575752 562770404 /nfs/dbraw/zinc/77/04/04/562770404.db2.gz SLTLNGBIZCVEHW-IFBLHDQESA-N -1 3 605.556 3.276 1 0 KGAFHM CC(C)C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095575753 562770452 /nfs/dbraw/zinc/77/04/52/562770452.db2.gz SLTLNGBIZCVEHW-INUUMLLBSA-N -1 3 605.556 3.276 1 0 KGAFHM O=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)NC1CCN(S(=O)(=O)c2ccccc2[O-])CC1 ZINC000095576228 562770598 /nfs/dbraw/zinc/77/05/98/562770598.db2.gz KOJJXOLRRLWLNJ-XMMPIXPASA-N -1 3 526.634 3.411 1 0 KGAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1Cc2ccccc2C1 ZINC000095576438 562770631 /nfs/dbraw/zinc/77/06/31/562770631.db2.gz PXGRAVSBFCSBGH-FADYRNSASA-N -1 3 639.573 3.370 1 0 KGAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1Cc2ccccc2C1 ZINC000095576439 562770615 /nfs/dbraw/zinc/77/06/15/562770615.db2.gz PXGRAVSBFCSBGH-UPOWBIQQSA-N -1 3 639.573 3.370 1 0 KGAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCc1ccccc1 ZINC000095576507 562770674 /nfs/dbraw/zinc/77/06/74/562770674.db2.gz BIOWRMNRHMERIO-XWVUVRNUSA-N -1 3 613.535 3.403 1 0 KGAFHM O=C(OCc1ccccc1)[C@H](Cc1ccccc1)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095576889 562770738 /nfs/dbraw/zinc/77/07/38/562770738.db2.gz POINEIDSWWNBDH-PDKZCKFXSA-N -1 3 639.573 3.472 1 0 KGAFHM O=C(OCc1ccccc1)[C@H](Cc1ccccc1)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1 ZINC000095576890 562770783 /nfs/dbraw/zinc/77/07/83/562770783.db2.gz POINEIDSWWNBDH-QBMDOCKLSA-N -1 3 639.573 3.472 1 0 KGAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1CCCC1 ZINC000095577478 562770991 /nfs/dbraw/zinc/77/09/91/562770991.db2.gz IOPCYSQMZZOCPY-ZDCBTSEDSA-N -1 3 591.529 3.145 1 0 KGAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1CCCC1 ZINC000095577479 562770956 /nfs/dbraw/zinc/77/09/56/562770956.db2.gz IOPCYSQMZZOCPY-IYMUNGCXSA-N -1 3 591.529 3.145 1 0 KGAFHM CCCCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095577581 562771043 /nfs/dbraw/zinc/77/10/43/562771043.db2.gz FBWAHRLAIKZOIW-MPRBZLRISA-N -1 3 579.518 3.002 1 0 KGAFHM CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nn[n-]n3)ccc21 ZINC000095581017 562772049 /nfs/dbraw/zinc/77/20/49/562772049.db2.gz HHBHBSKAIYFQLC-QHCPKHFHSA-N -1 3 508.586 3.231 1 0 KGAFHM CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[n-]3)ccc21 ZINC000095581017 562772048 /nfs/dbraw/zinc/77/20/48/562772048.db2.gz HHBHBSKAIYFQLC-QHCPKHFHSA-N -1 3 508.586 3.231 1 0 KGAFHM COc1cccc2c1c([N-]S(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1 ZINC000095583662 562772990 /nfs/dbraw/zinc/77/29/90/562772990.db2.gz BRKCAVQLAJCUTK-GOSISDBHSA-N -1 3 576.100 3.214 1 0 KGAFHM O=C1O[C@@H](C[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000095592811 562776070 /nfs/dbraw/zinc/77/60/70/562776070.db2.gz VUNFHFMYQDUQRO-INIZCTEOSA-N -1 3 504.367 3.273 1 0 KGAFHM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095595122 562776626 /nfs/dbraw/zinc/77/66/26/562776626.db2.gz FFYQWQOIWRIXMB-HHZPHCBESA-N -1 3 744.886 3.454 1 0 KGAFHM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NCc1ccccc1)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000095595123 562776624 /nfs/dbraw/zinc/77/66/24/562776624.db2.gz FFYQWQOIWRIXMB-DVWYUSIZSA-N -1 3 744.886 3.454 1 0 KGAFHM O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncn[n-]1 ZINC000095596265 562776927 /nfs/dbraw/zinc/77/69/27/562776927.db2.gz XTXCNHNANZALFA-VPKVUBIPSA-N -1 3 560.000 3.067 1 0 KGAFHM O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1nnc[n-]1 ZINC000095596265 562776926 /nfs/dbraw/zinc/77/69/26/562776926.db2.gz XTXCNHNANZALFA-VPKVUBIPSA-N -1 3 560.000 3.067 1 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc([N-]S(=O)(=O)c3cn(C)cn3)cc2CC1=O ZINC000095598847 562777591 /nfs/dbraw/zinc/77/75/91/562777591.db2.gz UNUBRXYGYPBDEV-XNSHOJTPSA-N -1 3 689.839 3.336 1 0 KGAFHM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C1=O ZINC000095599062 562777737 /nfs/dbraw/zinc/77/77/37/562777737.db2.gz IRMPOCWSMNNYEQ-BATDWUPUSA-N -1 3 623.700 3.306 1 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CC1=O ZINC000095599149 562777837 /nfs/dbraw/zinc/77/78/37/562777837.db2.gz LNOVPNDSNHOZQV-GTNJKRJXSA-N -1 3 619.737 3.096 1 0 KGAFHM O=C(C[C@H]1C[C@@H]2c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCCc1ccccc1 ZINC000095599189 562777812 /nfs/dbraw/zinc/77/78/12/562777812.db2.gz XQIKAWRGYKBNCI-DZXBDMBVSA-N -1 3 540.613 3.370 1 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2CC1=O ZINC000095599198 562777805 /nfs/dbraw/zinc/77/78/05/562777805.db2.gz YFCVYZPKCSKPDI-GTNJKRJXSA-N -1 3 619.737 3.096 1 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000095599538 562778159 /nfs/dbraw/zinc/77/81/59/562778159.db2.gz MGSCZTDFMFVTBN-BOSRLCDASA-N -1 3 615.774 3.266 1 0 KGAFHM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C1=O ZINC000095599747 562778299 /nfs/dbraw/zinc/77/82/99/562778299.db2.gz OSRSQIVQCQDSHH-OWOAZTCBSA-N -1 3 605.710 3.167 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1 ZINC000095599935 562778463 /nfs/dbraw/zinc/77/84/63/562778463.db2.gz SNIGNKPVDZVDAT-ZRLASMASSA-N -1 3 645.800 3.274 1 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000095600074 562778549 /nfs/dbraw/zinc/77/85/49/562778549.db2.gz DMUNWDRJYSJGNH-KERYWQKISA-N -1 3 633.764 3.405 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)O3)cc1 ZINC000095600411 562778851 /nfs/dbraw/zinc/77/88/51/562778851.db2.gz SNIGNKPVDZVDAT-BURCIIJTSA-N -1 3 645.800 3.274 1 0 KGAFHM Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095600849 562779248 /nfs/dbraw/zinc/77/92/48/562779248.db2.gz VJLRAPUULLUHLH-IEOSBIPESA-N -1 3 633.764 3.405 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000095602342 562780056 /nfs/dbraw/zinc/78/00/56/562780056.db2.gz FKJHQXRSTKRGFV-FONBTEPMSA-N -1 3 649.763 3.105 1 0 KGAFHM O=C(C[C@@H]1C[C@@H]2c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccccc1F ZINC000095603062 562780374 /nfs/dbraw/zinc/78/03/74/562780374.db2.gz VXTHGKJYEDSEDF-RRNWOQQDSA-N -1 3 544.576 3.467 1 0 KGAFHM COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 ZINC000095603758 562780648 /nfs/dbraw/zinc/78/06/48/562780648.db2.gz CRNISVWSFUFTQR-MSUVVHHUSA-N -1 3 556.612 3.336 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000095604052 562780827 /nfs/dbraw/zinc/78/08/27/562780827.db2.gz FKJHQXRSTKRGFV-WURXVLGASA-N -1 3 649.763 3.105 1 0 KGAFHM C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2c([N-]S(C)(=O)=O)cccc2C1=O ZINC000095604097 562780892 /nfs/dbraw/zinc/78/08/92/562780892.db2.gz GHSBNWVRWBOOLF-DRSNIGMVSA-N -1 3 543.608 3.429 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1 ZINC000095604853 562781192 /nfs/dbraw/zinc/78/11/92/562781192.db2.gz LPILWMFVJVLZEW-DYLHXGEVSA-N -1 3 637.802 3.027 1 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1 ZINC000095604867 562781220 /nfs/dbraw/zinc/78/12/20/562781220.db2.gz LPILWMFVJVLZEW-UNVFRBQDSA-N -1 3 637.802 3.027 1 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000095605208 562781442 /nfs/dbraw/zinc/78/14/42/562781442.db2.gz MGSCZTDFMFVTBN-CTWZREHQSA-N -1 3 615.774 3.266 1 0 KGAFHM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc([N-]S(=O)(=O)c4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095605670 562781704 /nfs/dbraw/zinc/78/17/04/562781704.db2.gz LONDANACKWROGN-CTWZREHQSA-N -1 3 615.774 3.266 1 0 KGAFHM CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)[C@@H](C)OCc1ccccc1)C(C)C ZINC000095606997 562782572 /nfs/dbraw/zinc/78/25/72/562782572.db2.gz MSVCDURWFSLHBU-XGBZBDDZSA-N -1 3 768.912 3.180 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000095615793 562787524 /nfs/dbraw/zinc/78/75/24/562787524.db2.gz FZSSGIILDGKZIA-OYFGVDPJSA-N -1 3 744.550 3.378 1 0 KGAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1 ZINC000095615793 562787523 /nfs/dbraw/zinc/78/75/23/562787523.db2.gz FZSSGIILDGKZIA-OYFGVDPJSA-N -1 3 744.550 3.378 1 0 KGAFHM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000095855376 562789626 /nfs/dbraw/zinc/78/96/26/562789626.db2.gz ZPKIBRRZDOWINY-CUVVAGTFSA-N -1 3 546.624 3.384 1 0 KGAFHM C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000095862273 562789723 /nfs/dbraw/zinc/78/97/23/562789723.db2.gz ZPKIBRRZDOWINY-GOHWNWGWSA-N -1 3 546.624 3.384 1 0 KGAFHM Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(CCO)CC4)nc3)nc12 ZINC000096167800 562790604 /nfs/dbraw/zinc/79/06/04/562790604.db2.gz UIXLUYUSWPIVAZ-UHFFFAOYSA-N -1 3 519.993 3.248 1 0 KGAFHM Cc1cc(-c2cc(O)ccc2Cl)cc2nnc([N-]c3cc(N4CCN(CCO)CC4)nc(C)n3)nc12 ZINC000096167810 562790553 /nfs/dbraw/zinc/79/05/53/562790553.db2.gz LHCSZZXSPJVIRZ-UHFFFAOYSA-N -1 3 506.998 3.316 1 0 KGAFHM COCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000096270964 562793623 /nfs/dbraw/zinc/79/36/23/562793623.db2.gz TZDQUJKVEDFIHZ-ZDUSSCGKSA-N -1 3 507.506 3.446 1 0 KGAFHM COCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000096270965 562793579 /nfs/dbraw/zinc/79/35/79/562793579.db2.gz TZDQUJKVEDFIHZ-CYBMUJFWSA-N -1 3 507.506 3.446 1 0 KGAFHM CCOCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000096270966 562793605 /nfs/dbraw/zinc/79/36/05/562793605.db2.gz FRAKKZHPHPSOEH-ZDUSSCGKSA-N -1 3 507.506 3.446 1 0 KGAFHM CCOCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@H](C)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000096270967 562793619 /nfs/dbraw/zinc/79/36/19/562793619.db2.gz FRAKKZHPHPSOEH-CYBMUJFWSA-N -1 3 507.506 3.446 1 0 KGAFHM O=C(c1cc(Cl)c([O-])cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1)N1CC[C@H](O)C1 ZINC000096271622 562793801 /nfs/dbraw/zinc/79/38/01/562793801.db2.gz XWVFBOZRYAJUFX-OALUTQOASA-N -1 3 537.440 3.115 1 0 KGAFHM O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)Cc1nc2c(c(=O)[n-]1)COCC2 ZINC000096283569 562794904 /nfs/dbraw/zinc/79/49/04/562794904.db2.gz JDRRUNIVJVAXBH-UHFFFAOYSA-N -1 3 518.589 3.105 1 0 KGAFHM O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)N(Cc1cccs1)Cc1nc2c(c(=O)[n-]1)COCC2 ZINC000096283570 562794915 /nfs/dbraw/zinc/79/49/15/562794915.db2.gz SUKHPNUTRMBUST-UHFFFAOYSA-N -1 3 524.618 3.167 1 0 in-vitro KGAFHM CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(C(=O)[O-])ccc32)c2ccccc2OC12CCOCC2 ZINC000096285024 562795380 /nfs/dbraw/zinc/79/53/80/562795380.db2.gz PXBQMHIHZVFKSD-HFJWLAOPSA-N -1 3 547.608 3.114 1 0 in-vitro KGAFHM Cc1cc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@H]3CCC[C@H]32)ccc1F ZINC000096901362 562797066 /nfs/dbraw/zinc/79/70/66/562797066.db2.gz BNEUYRHJGBBXMZ-QFBILLFUSA-N -1 3 548.618 3.042 1 0 KGAFHM CC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)Nc2ccc(NS(=O)(=O)CCN3CCOCC3)cc2)c1[O-] ZINC000096926939 562802413 /nfs/dbraw/zinc/80/24/13/562802413.db2.gz FBDONAAIZSSTRK-UHFFFAOYSA-N -1 3 573.672 3.303 1 0 KGAFHM O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(N=C3CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057640 562806479 /nfs/dbraw/zinc/80/64/79/562806479.db2.gz KLOOZQSECCCWDS-AZGAKELHSA-N -1 3 543.624 3.027 1 0 KGAFHM O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)c2cccc(N=C3CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057643 562806463 /nfs/dbraw/zinc/80/64/63/562806463.db2.gz KLOOZQSECCCWDS-AHWVRZQESA-N -1 3 543.624 3.027 1 0 KGAFHM O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(N=C3CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057646 562806470 /nfs/dbraw/zinc/80/64/70/562806470.db2.gz KLOOZQSECCCWDS-AOYPEHQESA-N -1 3 543.624 3.027 1 0 KGAFHM O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)c2cccc(N=C3CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057652 562806492 /nfs/dbraw/zinc/80/64/92/562806492.db2.gz KLOOZQSECCCWDS-RSXGOPAZSA-N -1 3 543.624 3.027 1 0 KGAFHM O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)c2cccc(N=C3CCCCN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057687 562806476 /nfs/dbraw/zinc/80/64/76/562806476.db2.gz KJPHGQJPYFOXPD-QFIPXVFZSA-N -1 3 520.586 3.236 1 0 KGAFHM O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccc(N=C3CCCCN3)c2)CC1)c1ccc2c(c1)OCO2 ZINC000100057689 562806502 /nfs/dbraw/zinc/80/65/02/562806502.db2.gz KJPHGQJPYFOXPD-JOCHJYFZSA-N -1 3 520.586 3.236 1 0 KGAFHM CC(C)CC[C@]1(C)CN(C2CCC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095112 562806775 /nfs/dbraw/zinc/80/67/75/562806775.db2.gz XLKQWBFTCKFXAH-HSZRJFAPSA-N -1 3 524.665 3.220 1 0 KGAFHM C[C@]1(CC2CC2)CN(Cc2ccc(F)cc2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095140 562806804 /nfs/dbraw/zinc/80/68/04/562806804.db2.gz MTIOXJYTRCVZOZ-VWLOTQADSA-N -1 3 562.645 3.371 1 0 KGAFHM CC(C)CC[C@@H]1CN(C2CCCC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095175 562806810 /nfs/dbraw/zinc/80/68/10/562806810.db2.gz DBZZSGYNYUOAMB-OAHLLOKOSA-N -1 3 524.665 3.220 1 0 KGAFHM CC(C)(C)CC[C@]1(C)CN(C2CC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095198 562806820 /nfs/dbraw/zinc/80/68/20/562806820.db2.gz QVVASGCIHVPYBO-HSZRJFAPSA-N -1 3 524.665 3.220 1 0 KGAFHM C[C@@]1(CCC2CC2)CN(C2CCCC2)C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O ZINC000100095205 562806818 /nfs/dbraw/zinc/80/68/18/562806818.db2.gz ZYXABLXGQHYMMC-XMMPIXPASA-N -1 3 536.676 3.364 1 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000100329855 562806883 /nfs/dbraw/zinc/80/68/83/562806883.db2.gz MGSCZTDFMFVTBN-VDWGHMIBSA-N -1 3 615.774 3.266 1 0 KGAFHM CC(C)CCn1nc(-c2ccccc2)c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1[O-] ZINC000100424910 562807020 /nfs/dbraw/zinc/80/70/20/562807020.db2.gz PQKZAMZNEBXXRF-UHFFFAOYSA-N -1 3 530.628 3.231 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCC[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000100425148 562807061 /nfs/dbraw/zinc/80/70/61/562807061.db2.gz KMSYAEIZBCDWRW-IEBWSBKVSA-N -1 3 548.618 3.123 1 0 KGAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCC[C@H]21 ZINC000100425193 562807059 /nfs/dbraw/zinc/80/70/59/562807059.db2.gz QTDPGMAKDPBABE-DOTOQJQBSA-N -1 3 524.665 3.220 1 0 KGAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCC[C@@H]21 ZINC000100425198 562807044 /nfs/dbraw/zinc/80/70/44/562807044.db2.gz QTDPGMAKDPBABE-RDJZCZTQSA-N -1 3 524.665 3.220 1 0 KGAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCC[C@H]21 ZINC000100425200 562807037 /nfs/dbraw/zinc/80/70/37/562807037.db2.gz QTDPGMAKDPBABE-NVXWUHKLSA-N -1 3 524.665 3.220 1 0 KGAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCC[C@@H]21 ZINC000100425204 562807035 /nfs/dbraw/zinc/80/70/35/562807035.db2.gz QTDPGMAKDPBABE-WBVHZDCISA-N -1 3 524.665 3.220 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(Cc3ccc(Cl)cc3)C1=O)[N-]2 ZINC000100425446 562807029 /nfs/dbraw/zinc/80/70/29/562807029.db2.gz AKUPKUSPTUSPRT-WMZOPIPTSA-N -1 3 551.046 3.247 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(Cc3ccc(Cl)cc3)C1=O)[N-]2 ZINC000100425450 562807074 /nfs/dbraw/zinc/80/70/74/562807074.db2.gz AKUPKUSPTUSPRT-SJLPKXTDSA-N -1 3 551.046 3.247 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCC[C@@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425558 562807115 /nfs/dbraw/zinc/80/71/15/562807115.db2.gz QGCLCTDPCULJRD-AEFFLSMTSA-N -1 3 522.649 3.117 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCC[C@@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425565 562807099 /nfs/dbraw/zinc/80/70/99/562807099.db2.gz QGCLCTDPCULJRD-WMZOPIPTSA-N -1 3 522.649 3.117 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCC[C@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425570 562807113 /nfs/dbraw/zinc/80/71/13/562807113.db2.gz QGCLCTDPCULJRD-SJLPKXTDSA-N -1 3 522.649 3.117 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCC[C@H]3N(C3CCCCC3)C1=O)[N-]2 ZINC000100425578 562807108 /nfs/dbraw/zinc/80/71/08/562807108.db2.gz QGCLCTDPCULJRD-FUHWJXTLSA-N -1 3 522.649 3.117 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3F)C1=O)[N-]2 ZINC000100752401 562807335 /nfs/dbraw/zinc/80/73/35/562807335.db2.gz GDINTAKFCYSGKE-KBEHYWLWSA-N -1 3 574.656 3.369 1 0 KGAFHM CC[C@@H](Nc1c(=O)c(=O)c1Nc1cccc(C(=O)N(C)C)c1[O-])c1cc(CCCCN2CCOCC2)co1 ZINC000101117276 562809315 /nfs/dbraw/zinc/80/93/15/562809315.db2.gz GOXKLDRNSZHYPN-HXUWFJFHSA-N -1 3 524.618 3.245 1 0 KGAFHM CC[C@@H](Nc1c(=O)c(=O)c1Nc1cccc(C(=O)N2CCN(C(=O)c3ccccn3)CC2)c1[O-])c1ccccc1 ZINC000101278172 562810138 /nfs/dbraw/zinc/81/01/38/562810138.db2.gz ZMNORWFHJKAYEU-OAQYLSRUSA-N -1 3 539.592 3.288 1 0 KGAFHM CC(C)(C)[C@H]1C([O-])=C(C2=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)N1Cc1ccccc1 ZINC000101294365 562810247 /nfs/dbraw/zinc/81/02/47/562810247.db2.gz ALABQWJNSWBAKG-JOCHJYFZSA-N -1 3 517.629 3.368 1 0 KGAFHM CN(C)CCNC(=O)NCc1cccc(-c2cc(CC(=O)[O-])cc(-c3cc4nc(N)ccc4[nH]3)c2O)c1 ZINC000101413783 562810616 /nfs/dbraw/zinc/81/06/16/562810616.db2.gz STZWMWWXPDYJGG-UHFFFAOYSA-N -1 3 502.575 3.124 1 0 KGAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)[C@H]1CC[C@@H](N2CCOCC2)CC1 ZINC000101464548 562810847 /nfs/dbraw/zinc/81/08/47/562810847.db2.gz WBJUSOOZBVTJQV-QAQDUYKDSA-N -1 3 500.596 3.455 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)[N-]2 ZINC000101683396 562811709 /nfs/dbraw/zinc/81/17/09/562811709.db2.gz TVJFHOCUQOABGG-KBXCAEBGSA-N -1 3 569.036 3.387 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccc(F)c3F)C1=O)[N-]2 ZINC000101981641 562812465 /nfs/dbraw/zinc/81/24/65/562812465.db2.gz KQWSBCPJAUWKHF-MNKIOEDSSA-N -1 3 578.619 3.118 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccccc3Cl)C1=O)[N-]2 ZINC000101981645 562812469 /nfs/dbraw/zinc/81/24/69/562812469.db2.gz GTNNIUQMVQJTJS-VQXITPLLSA-N -1 3 577.084 3.493 1 0 KGAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21 ZINC000101995064 562812482 /nfs/dbraw/zinc/81/24/82/562812482.db2.gz AVIHKVSTIDETJB-MKKLKVPQSA-N -1 3 536.676 3.076 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)[N-]2 ZINC000101995623 562812524 /nfs/dbraw/zinc/81/25/24/562812524.db2.gz USFZOLURMHXLJU-LZWBKRQXSA-N -1 3 548.687 3.220 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(F)c3)C1=O)[N-]2 ZINC000101996603 562812526 /nfs/dbraw/zinc/81/25/26/562812526.db2.gz SLSWEFIKXQPHSJ-PXQYLUNASA-N -1 3 574.656 3.369 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3)C1=O)[N-]2 ZINC000101996622 562812540 /nfs/dbraw/zinc/81/25/40/562812540.db2.gz QWZBWNVJMCEMGE-YBWWRTOPSA-N -1 3 556.666 3.230 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3C4CCC(CC4)[C@@H]3N(CC3CCCC3)C1=O)[N-]2 ZINC000102005350 562812509 /nfs/dbraw/zinc/81/25/09/562812509.db2.gz MYZAZEDEMKYXIJ-ZFMWPEAZSA-N -1 3 548.687 3.220 1 0 KGAFHM Nc1nc(=O)[n-]c2c1[C@@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000102007325 562812513 /nfs/dbraw/zinc/81/25/13/562812513.db2.gz TZROBATUYWZMRJ-CYBMUJFWSA-N -1 3 502.965 3.139 1 0 KGAFHM Nc1nc(=O)[n-]c2c1[C@H](c1ccc(Cl)cc1)c1sc(Nc3ccc(S(N)(=O)=O)cc3)nc1O2 ZINC000102007330 562812507 /nfs/dbraw/zinc/81/25/07/562812507.db2.gz TZROBATUYWZMRJ-ZDUSSCGKSA-N -1 3 502.965 3.139 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)cc3F)C1=O)[N-]2 ZINC000102009034 562812556 /nfs/dbraw/zinc/81/25/56/562812556.db2.gz GJOJVESSCGZFEI-CQJTUVQWSA-N -1 3 578.619 3.118 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)[N-]2 ZINC000102017462 562812577 /nfs/dbraw/zinc/81/25/77/562812577.db2.gz DZBBRFNKHHUSAM-GLIMWTOJSA-N -1 3 596.609 3.257 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)[N-]2 ZINC000102022391 562812552 /nfs/dbraw/zinc/81/25/52/562812552.db2.gz DZBBRFNKHHUSAM-YHNLMFTJSA-N -1 3 596.609 3.257 1 0 KGAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2C3CCC(CC3)[C@@H]21 ZINC000102024674 562812569 /nfs/dbraw/zinc/81/25/69/562812569.db2.gz HRDGQOZZSBFFNJ-SUNZTYGSSA-N -1 3 536.676 3.076 1 0 KGAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21 ZINC000102043953 562812586 /nfs/dbraw/zinc/81/25/86/562812586.db2.gz AVIHKVSTIDETJB-LOSGSANQSA-N -1 3 536.676 3.076 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)[N-]2 ZINC000102884862 562813448 /nfs/dbraw/zinc/81/34/48/562813448.db2.gz USFZOLURMHXLJU-HRSBRNJNSA-N -1 3 548.687 3.220 1 0 KGAFHM COc1cccc(CN2C(=O)C(=C3[N-]S(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)C(=O)[C@@H]3C4CCC(CC4)[C@@H]32)c1 ZINC000102903326 562813464 /nfs/dbraw/zinc/81/34/64/562813464.db2.gz RIKVJIIULMMMKZ-UGSPWLTQSA-N -1 3 586.692 3.239 1 0 KGAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)[C@H]1CC[C@H](N2CCOCC2)CC1 ZINC000102926947 562813516 /nfs/dbraw/zinc/81/35/16/562813516.db2.gz WBJUSOOZBVTJQV-CALCHBBNSA-N -1 3 500.596 3.455 1 0 KGAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)[N-]2 ZINC000102929062 562813556 /nfs/dbraw/zinc/81/35/56/562813556.db2.gz POXSEBOSMJMBJD-VQXITPLLSA-N -1 3 578.619 3.118 1 0 KGAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCC(C)(C)C ZINC000103067033 562814167 /nfs/dbraw/zinc/81/41/67/562814167.db2.gz LOZGNRLMTKPQGD-ZODRMABXSA-N -1 3 593.545 3.248 1 0 KGAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCc1ccccc1 ZINC000103070281 562814212 /nfs/dbraw/zinc/81/42/12/562814212.db2.gz BIOWRMNRHMERIO-UDXGLQINSA-N -1 3 613.535 3.403 1 0 KGAFHM CCCCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000103071714 562814198 /nfs/dbraw/zinc/81/41/98/562814198.db2.gz FBWAHRLAIKZOIW-HOIUCEFNSA-N -1 3 579.518 3.002 1 0 KGAFHM COc1ccc([C@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc(C)[n-]c(=O)c32)cc1OC ZINC000103209518 562816613 /nfs/dbraw/zinc/81/66/13/562816613.db2.gz CZXACKDNJGCENX-QGZVFWFLSA-N -1 3 527.584 3.229 1 0 KGAFHM COc1ccc([C@@H]2c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3Oc3nc(C)[n-]c(=O)c32)cc1OC ZINC000103209521 562816592 /nfs/dbraw/zinc/81/65/92/562816592.db2.gz CZXACKDNJGCENX-KRWDZBQOSA-N -1 3 527.584 3.229 1 0 KGAFHM Cc1cc(S(=O)(=O)[N-]C(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl ZINC000103226201 562817805 /nfs/dbraw/zinc/81/78/05/562817805.db2.gz YXCICDFDWQAFDO-UHFFFAOYSA-N -1 3 606.151 3.432 1 0 KGAFHM CC[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccccc1 ZINC000103234360 562818587 /nfs/dbraw/zinc/81/85/87/562818587.db2.gz FEDCNVUXAYQQJI-ALTZYDRJSA-N -1 3 621.654 3.042 1 0 KGAFHM CC[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccccc1 ZINC000103234360 562818586 /nfs/dbraw/zinc/81/85/86/562818586.db2.gz FEDCNVUXAYQQJI-ALTZYDRJSA-N -1 3 621.654 3.042 1 0 KGAFHM COc1cc(C(=O)N[C@H](C)c2ccccc2)nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)c1 ZINC000103234376 562818598 /nfs/dbraw/zinc/81/85/98/562818598.db2.gz VLPCRJFYFUBAMX-OBBJCRILSA-N -1 3 620.670 3.102 1 0 KGAFHM COc1cc(C(=O)N[C@H](C)c2ccccc2)nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)c1 ZINC000103234376 562818597 /nfs/dbraw/zinc/81/85/97/562818597.db2.gz VLPCRJFYFUBAMX-OBBJCRILSA-N -1 3 620.670 3.102 1 0 KGAFHM C[C@@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[n-]1)C(=O)N(CCN(C)C)C3=O ZINC000113834025 562826830 /nfs/dbraw/zinc/82/68/30/562826830.db2.gz NQAMVBJCWLPNJI-AWEZNQCLSA-N -1 3 520.540 3.397 1 0 KGAFHM C[C@H](Cc1cc(F)ccc1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[n-]1)C(=O)N(CCN(C)C)C3=O ZINC000113834248 562826857 /nfs/dbraw/zinc/82/68/57/562826857.db2.gz NQAMVBJCWLPNJI-CQSZACIVSA-N -1 3 520.540 3.397 1 0 KGAFHM O=C1[N-]C(=O)C2(CN(Cc3ccc(-c4noc(COCC5(c6ccc(Cl)cc6)CCC5)n4)cc3)C2)N1 ZINC000113875819 562826891 /nfs/dbraw/zinc/82/68/91/562826891.db2.gz PNXFPHPTKJLANH-UHFFFAOYSA-N -1 3 507.978 3.422 1 0 KGAFHM O=C([O-])COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@H](O)CO4)CC2)ccc1Br ZINC000115368363 562828774 /nfs/dbraw/zinc/82/87/74/562828774.db2.gz PBYSDJPXQGOXIM-OAQYLSRUSA-N -1 3 518.404 3.346 1 0 KGAFHM O=C([O-])COc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)[C@@H](O)CO4)CC2)ccc1Br ZINC000115368364 562828793 /nfs/dbraw/zinc/82/87/93/562828793.db2.gz PBYSDJPXQGOXIM-NRFANRHFSA-N -1 3 518.404 3.346 1 0 KGAFHM CNC(=O)c1cc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCc5c(cccc5-c5ccccn5)C4)c[n-]c32)n[nH]1 ZINC000116492754 562829391 /nfs/dbraw/zinc/82/93/91/562829391.db2.gz ICUHAQXRTXCCMY-UHFFFAOYSA-N -1 3 535.564 3.151 1 0 KGAFHM COc1cnc(-c2cc(CO)[nH]n2)c2[n-]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c21 ZINC000116494702 562829423 /nfs/dbraw/zinc/82/94/23/562829423.db2.gz SHMVVPSWWQOBQW-UHFFFAOYSA-N -1 3 508.538 3.284 1 0 KGAFHM COc1cnc(-c2cc(C(=O)N(C)C)[nH]n2)c2[n-]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c21 ZINC000116495678 562829404 /nfs/dbraw/zinc/82/94/04/562829404.db2.gz WFGRLEQEQQNTBN-UHFFFAOYSA-N -1 3 549.591 3.493 1 0 KGAFHM O=C([N-]c1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2c1OC1(CCS(=O)(=O)CC1)O2 ZINC000116878947 562829602 /nfs/dbraw/zinc/82/96/02/562829602.db2.gz XMIOVXNHWDNUGJ-UHFFFAOYSA-N -1 3 511.286 3.157 1 0 KGAFHM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN(CCO)CCO)c2ccccc12 ZINC000117483979 562829765 /nfs/dbraw/zinc/82/97/65/562829765.db2.gz QBISNYGDFHPMOY-UHFFFAOYSA-N -1 3 601.722 3.004 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(C(F)(F)F)c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1 ZINC000138384813 562831885 /nfs/dbraw/zinc/83/18/85/562831885.db2.gz CDBJMQGDUGLIIL-HXUWFJFHSA-N -1 3 554.573 3.477 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1 ZINC000138505716 562831990 /nfs/dbraw/zinc/83/19/90/562831990.db2.gz UEHPFWNLRUDPQR-HXUWFJFHSA-N -1 3 521.021 3.112 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(-c3cnccn3)cc2)CC1 ZINC000138540642 562832043 /nfs/dbraw/zinc/83/20/43/562832043.db2.gz NQVFARZMEKKTRH-HXUWFJFHSA-N -1 3 521.021 3.112 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1 ZINC000138540798 562832027 /nfs/dbraw/zinc/83/20/27/562832027.db2.gz ZSGNHJPWFJETNC-LJQANCHMSA-N -1 3 539.011 3.251 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(-c3cncnc3)cc2)CC1 ZINC000138577612 562832052 /nfs/dbraw/zinc/83/20/52/562832052.db2.gz XKSDYUASFCBQLI-HXUWFJFHSA-N -1 3 521.021 3.112 1 0 KGAFHM COc1ncc(-c2ccc(N3CCN(C(=O)CN4CC[C@@H](C(=O)Nc5ccc([O-])c(Cl)c5)C4)CC3)cc2)cn1 ZINC000138577748 562832035 /nfs/dbraw/zinc/83/20/35/562832035.db2.gz AUGMYYRPPRWMQS-HXUWFJFHSA-N -1 3 551.047 3.120 1 0 KGAFHM Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1 ZINC000141685730 562833707 /nfs/dbraw/zinc/83/37/07/562833707.db2.gz JSDWCARVVZTNCH-NZQKXSOJSA-N -1 3 537.469 3.471 1 0 KGAFHM Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](NC=O)CC3)c1 ZINC000141685920 562833725 /nfs/dbraw/zinc/83/37/25/562833725.db2.gz JSDWCARVVZTNCH-REWPJTCUSA-N -1 3 537.469 3.471 1 0 KGAFHM Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@H](NC=O)CC3)c1 ZINC000141686138 562833684 /nfs/dbraw/zinc/83/36/84/562833684.db2.gz JSDWCARVVZTNCH-NFBKMPQASA-N -1 3 537.469 3.471 1 0 KGAFHM Cn1cnc(S(=O)(=O)[N-]CCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](NC=O)CC3)c1 ZINC000141686340 562833744 /nfs/dbraw/zinc/83/37/44/562833744.db2.gz JSDWCARVVZTNCH-OFNKIYASSA-N -1 3 537.469 3.471 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(Br)cc2)CC1 ZINC000142449975 562834211 /nfs/dbraw/zinc/83/42/11/562834211.db2.gz KPKZCYYTVDFXPA-MRXNPFEDSA-N -1 3 521.843 3.417 1 0 KGAFHM O=S1(=O)CCC2(CC1)Oc1c(c(C([O-])=Cc3c(Cl)c[n+]([O-])cc3Cl)ccc1OC(F)F)O2 ZINC000142633616 562834263 /nfs/dbraw/zinc/83/42/63/562834263.db2.gz ZININGNRPUGNSL-UHFFFAOYSA-N -1 3 510.298 3.330 1 0 KGAFHM Cc1ccc(N2CCN(C(=O)[C@H]([N-]S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)c3ccccc3)CC2)cc1 ZINC000142900001 562834421 /nfs/dbraw/zinc/83/44/21/562834421.db2.gz NWNTVXCJXSIQMG-HHHXNRCGSA-N -1 3 518.639 3.248 1 0 KGAFHM Cc1ccc(N2CCN(C(=O)[C@@H]([N-]S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)c3ccccc3)CC2)cc1 ZINC000142900228 562834404 /nfs/dbraw/zinc/83/44/04/562834404.db2.gz NWNTVXCJXSIQMG-MHZLTWQESA-N -1 3 518.639 3.248 1 0 KGAFHM CO[C@H]1CN(c2nc(-c3cnc(N4CCN[C@H](C)C4)cn3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000144970236 562836744 /nfs/dbraw/zinc/83/67/44/562836744.db2.gz ZRDRLRRPIFKROC-XPKDYRNWSA-N -1 3 609.540 3.063 1 0 KGAFHM CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cc[nH]c(=O)c4)cc2)c([O-])c13 ZINC000147218930 562839248 /nfs/dbraw/zinc/83/92/48/562839248.db2.gz WJRDBMPSRMAQBU-KVXGTOJUSA-N -1 3 527.621 3.114 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(-c3nn[n-]n3)cc(Cl)c2F)c2ccccc12 ZINC000148061557 562840058 /nfs/dbraw/zinc/84/00/58/562840058.db2.gz IHUMDXPGVKEJGR-IERDGZPVSA-N -1 3 541.946 3.072 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cc(-c3nnn[n-]3)cc(Cl)c2F)c2ccccc12 ZINC000148061557 562840057 /nfs/dbraw/zinc/84/00/57/562840057.db2.gz IHUMDXPGVKEJGR-IERDGZPVSA-N -1 3 541.946 3.072 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(-c3nn[n-]n3)ccc12 ZINC000148105008 562840218 /nfs/dbraw/zinc/84/02/18/562840218.db2.gz IQNILIVDEDCVPK-IERDGZPVSA-N -1 3 541.946 3.072 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(-c3nnn[n-]3)ccc12 ZINC000148105008 562840217 /nfs/dbraw/zinc/84/02/17/562840217.db2.gz IQNILIVDEDCVPK-IERDGZPVSA-N -1 3 541.946 3.072 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(-c3nn[n-]n3)ccc12 ZINC000148305038 562840938 /nfs/dbraw/zinc/84/09/38/562840938.db2.gz LFRPVUKZMOAYAL-CNDZOEFASA-N -1 3 535.967 3.122 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(-c3nnn[n-]3)ccc12 ZINC000148305038 562840937 /nfs/dbraw/zinc/84/09/37/562840937.db2.gz LFRPVUKZMOAYAL-CNDZOEFASA-N -1 3 535.967 3.122 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cc(-c3nn[n-]n3)cc(Cl)c2F)c2ccccc12 ZINC000148358910 562841171 /nfs/dbraw/zinc/84/11/71/562841171.db2.gz POXRXCOJQCSXIG-ZLUZWTFRSA-N -1 3 535.967 3.122 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cc(-c3nnn[n-]3)cc(Cl)c2F)c2ccccc12 ZINC000148358910 562841170 /nfs/dbraw/zinc/84/11/70/562841170.db2.gz POXRXCOJQCSXIG-ZLUZWTFRSA-N -1 3 535.967 3.122 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000148733713 562841676 /nfs/dbraw/zinc/84/16/76/562841676.db2.gz FBTSKWSQTLDOFN-MRXNPFEDSA-N -1 3 500.024 3.265 1 0 KGAFHM O=C(CN1CC[C@@H](C(=O)Nc2ccc([O-])c(Cl)c2)C1)N1CCN(c2ccc(-c3cnco3)cc2)CC1 ZINC000148736114 562841720 /nfs/dbraw/zinc/84/17/20/562841720.db2.gz HMDUWHWFAVYNPC-LJQANCHMSA-N -1 3 509.994 3.310 1 0 KGAFHM O=C(CNc1ncnc2ccc(C(F)(F)F)cc21)NC1CN([C@H]2CC[C@H](C[N-]C(=O)C(F)(F)F)CC2)C1 ZINC000149209282 562842485 /nfs/dbraw/zinc/84/24/85/562842485.db2.gz PZAJTNBPLDMBFE-AKAXFMLLSA-N -1 3 532.489 3.098 1 0 KGAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1)c1ccc(Cl)cc1 ZINC000150594170 562846476 /nfs/dbraw/zinc/84/64/76/562846476.db2.gz ODUYIYLBCITWDI-BBSHIGFISA-N -1 3 642.072 3.305 1 0 KGAFHM C[C@@H](NC(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1)c1ccc(Cl)cc1 ZINC000150594170 562846475 /nfs/dbraw/zinc/84/64/75/562846475.db2.gz ODUYIYLBCITWDI-BBSHIGFISA-N -1 3 642.072 3.305 1 0 KGAFHM CCOc1cc(C(=O)N[C@H](C)c2ccccc2)nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)c1 ZINC000150594178 562846518 /nfs/dbraw/zinc/84/65/18/562846518.db2.gz MIUFGSCWHBSFMX-ZWSIWDSVSA-N -1 3 634.697 3.492 1 0 KGAFHM CCOc1cc(C(=O)N[C@H](C)c2ccccc2)nc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)c1 ZINC000150594178 562846517 /nfs/dbraw/zinc/84/65/17/562846517.db2.gz MIUFGSCWHBSFMX-ZWSIWDSVSA-N -1 3 634.697 3.492 1 0 KGAFHM COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)NC(C)(C)c2ccccc2)c1 ZINC000150594190 562846482 /nfs/dbraw/zinc/84/64/82/562846482.db2.gz RGMGZLIJQJZVFZ-WNJJXGMVSA-N -1 3 634.697 3.276 1 0 KGAFHM COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)NC(C)(C)c2ccccc2)c1 ZINC000150594190 562846481 /nfs/dbraw/zinc/84/64/81/562846481.db2.gz RGMGZLIJQJZVFZ-WNJJXGMVSA-N -1 3 634.697 3.276 1 0 KGAFHM CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594205 562846473 /nfs/dbraw/zinc/84/64/73/562846473.db2.gz VHDWPJBFJNLMRE-XTHXZNCLSA-N -1 3 662.707 3.172 1 0 KGAFHM CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594205 562846472 /nfs/dbraw/zinc/84/64/72/562846472.db2.gz VHDWPJBFJNLMRE-XTHXZNCLSA-N -1 3 662.707 3.172 1 0 KGAFHM CSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594211 562846509 /nfs/dbraw/zinc/84/65/09/562846509.db2.gz OWFMIDKWOVWZNT-DEIHTGSNSA-N -1 3 664.748 3.496 1 0 KGAFHM CSc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594211 562846508 /nfs/dbraw/zinc/84/65/08/562846508.db2.gz OWFMIDKWOVWZNT-DEIHTGSNSA-N -1 3 664.748 3.496 1 0 KGAFHM Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594224 562846479 /nfs/dbraw/zinc/84/64/79/562846479.db2.gz OTNAAKQLTBFSDU-DEIHTGSNSA-N -1 3 632.681 3.082 1 0 KGAFHM Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594224 562846478 /nfs/dbraw/zinc/84/64/78/562846478.db2.gz OTNAAKQLTBFSDU-DEIHTGSNSA-N -1 3 632.681 3.082 1 0 KGAFHM C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc([O-])c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 ZINC000150611451 562848459 /nfs/dbraw/zinc/84/84/59/562848459.db2.gz QMYRWKWZINECMT-PLTBGDKISA-N -1 3 641.547 3.320 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc([N-]S(C)(=O)=O)c2F)n1 ZINC000169137165 562851634 /nfs/dbraw/zinc/85/16/34/562851634.db2.gz NKKOLHWQHWBPAP-ZDUSSCGKSA-N -1 3 517.587 3.387 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(C)cc([N-]S(C)(=O)=O)c2F)n1 ZINC000169137165 562851633 /nfs/dbraw/zinc/85/16/33/562851633.db2.gz NKKOLHWQHWBPAP-ZDUSSCGKSA-N -1 3 517.587 3.387 1 0 KGAFHM CN1c2c(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O ZINC000169308558 562854137 /nfs/dbraw/zinc/85/41/37/562854137.db2.gz BJYBHGGRPQGFEY-UHFFFAOYSA-N -1 3 541.586 3.441 1 0 KGAFHM CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169319701 562856290 /nfs/dbraw/zinc/85/62/90/562856290.db2.gz WMCAEQASQDNTCO-HNXJGGLFSA-N -1 3 796.917 3.456 1 0 KGAFHM CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169319996 562856320 /nfs/dbraw/zinc/85/63/20/562856320.db2.gz ZZWUQYGFPYGYRB-GYQLDPEDSA-N -1 3 798.933 3.248 1 0 KGAFHM CC[C@H](C)[C@H]([N-]C(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000169320589 562856463 /nfs/dbraw/zinc/85/64/63/562856463.db2.gz ZZWUQYGFPYGYRB-LXGYDSHWSA-N -1 3 798.933 3.248 1 0 KGAFHM N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000169321185 562856592 /nfs/dbraw/zinc/85/65/92/562856592.db2.gz CGBQRXRCNKJLDW-NSGJQZOKSA-N -1 3 609.683 3.340 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc([N-]S(C)(=O)=O)c2F)n1 ZINC000169694653 562865451 /nfs/dbraw/zinc/86/54/51/562865451.db2.gz GKCIDSIFAMSUJW-LBPRGKRZSA-N -1 3 503.560 3.078 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc([N-]S(C)(=O)=O)c2F)n1 ZINC000169694653 562865450 /nfs/dbraw/zinc/86/54/50/562865450.db2.gz GKCIDSIFAMSUJW-LBPRGKRZSA-N -1 3 503.560 3.078 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc([N-]S(C)(=O)=O)c2F)n1 ZINC000169694654 562865549 /nfs/dbraw/zinc/86/55/49/562865549.db2.gz HFOSTMUUQSEZEJ-NSHDSACASA-N -1 3 521.550 3.217 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc([N-]S(C)(=O)=O)c2F)n1 ZINC000169694654 562865548 /nfs/dbraw/zinc/86/55/48/562865548.db2.gz HFOSTMUUQSEZEJ-NSHDSACASA-N -1 3 521.550 3.217 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C(C)(C)C)nc2-c2cccc([N-]S(C)(=O)=O)c2F)n1 ZINC000169694689 562865604 /nfs/dbraw/zinc/86/56/04/562865604.db2.gz OMFUVCBTRDTPKX-ZDUSSCGKSA-N -1 3 519.603 3.498 1 0 KGAFHM COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C(C)(C)C)[nH]c2-c2cccc([N-]S(C)(=O)=O)c2F)n1 ZINC000169694689 562865603 /nfs/dbraw/zinc/86/56/03/562865603.db2.gz OMFUVCBTRDTPKX-ZDUSSCGKSA-N -1 3 519.603 3.498 1 0 KGAFHM CCC(CC)[C@@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C([O-])C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694819 562865625 /nfs/dbraw/zinc/86/56/25/562865625.db2.gz FRUGYWQPFGZXNP-BJKOFHAPSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@@H]1C(=C([O-])c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694819 562865624 /nfs/dbraw/zinc/86/56/24/562865624.db2.gz FRUGYWQPFGZXNP-BJKOFHAPSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C([O-])C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694820 562865597 /nfs/dbraw/zinc/86/55/97/562865597.db2.gz FRUGYWQPFGZXNP-ZEQRLZLVSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@H]1C(=C([O-])c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694820 562865596 /nfs/dbraw/zinc/86/55/96/562865596.db2.gz FRUGYWQPFGZXNP-ZEQRLZLVSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C([O-])C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694821 562865585 /nfs/dbraw/zinc/86/55/85/562865585.db2.gz FRUGYWQPFGZXNP-DNQXCXABSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@@H]1C(=C([O-])c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694821 562865584 /nfs/dbraw/zinc/86/55/84/562865584.db2.gz FRUGYWQPFGZXNP-DNQXCXABSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@H]1C(C(=O)c2ccc(C(=O)NCCO)cc2)=C([O-])C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694822 562865678 /nfs/dbraw/zinc/86/56/78/562865678.db2.gz FRUGYWQPFGZXNP-RPWUZVMVSA-N -1 3 503.555 3.283 1 0 KGAFHM CCC(CC)[C@H]1C(=C([O-])c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 ZINC000169694822 562865677 /nfs/dbraw/zinc/86/56/77/562865677.db2.gz FRUGYWQPFGZXNP-RPWUZVMVSA-N -1 3 503.555 3.283 1 0 KGAFHM N=C(CCCCc1nnc(NC(=O)Cc2cccc(OCCO)c2)s1)SC(=N)[N-]C(=O)Cc1cccc(OCCO)c1 ZINC000169698050 562866874 /nfs/dbraw/zinc/86/68/74/562866874.db2.gz TWWOUNYTWFQEGN-UHFFFAOYSA-N -1 3 614.750 3.178 1 0 KGAFHM N=C(CCSCC(=N)SC(=N)NC(=O)[C@@H](CO)c1ccccc1)SC(=N)[N-]C(=O)[C@@H](CO)c1ccccc1 ZINC000169698054 562866853 /nfs/dbraw/zinc/86/68/53/562866853.db2.gz XPPRJYUINCGVHM-OALUTQOASA-N -1 3 574.754 3.185 1 0 KGAFHM N=C(CCSCC(=N)SC(=N)[N-]C(=O)[C@@H](CO)c1ccccc1)SC(=N)NC(=O)[C@@H](CO)c1ccccc1 ZINC000169698054 562866852 /nfs/dbraw/zinc/86/68/52/562866852.db2.gz XPPRJYUINCGVHM-OALUTQOASA-N -1 3 574.754 3.185 1 0 KGAFHM CN(C)c1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1 ZINC000169703431 562868751 /nfs/dbraw/zinc/86/87/51/562868751.db2.gz QILDCXIKUWECFZ-UHFFFAOYSA-N -1 3 552.719 3.479 1 0 KGAFHM CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)[N-]c3ccc(N4CCOCC4)cc3)c2)CC1 ZINC000169703432 562868760 /nfs/dbraw/zinc/86/87/60/562868760.db2.gz QBVMNKUHILADBF-UHFFFAOYSA-N -1 3 594.756 3.249 1 0 KGAFHM COC(=O)Nc1ccc2c(c1)[N-]S(=O)(=O)C/C=C\C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 ZINC000203918122 562874198 /nfs/dbraw/zinc/87/41/98/562874198.db2.gz XHWQKGIVCANTGE-NQXQVIJLSA-N -1 3 610.056 3.456 1 0 KGAFHM Cc1ccc([C@H](Nc2c(=O)c(=O)c2Nc2cccc(C(=O)N(C)CC(F)(F)F)c2[O-])C2(C)COC2)o1 ZINC000207367228 562876713 /nfs/dbraw/zinc/87/67/13/562876713.db2.gz MRHPZVNAGXMSIH-NRFANRHFSA-N -1 3 507.465 3.457 1 0 KGAFHM O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccccc1[O-] ZINC000299826134 562883796 /nfs/dbraw/zinc/88/37/96/562883796.db2.gz FKQAJONEHXBWAI-DXIQSLLYSA-N -1 3 596.438 3.063 1 0 KGAFHM CO[C@H]1CN(c2nc(-c3cncc(OCCN(C)C)n3)c(C(=O)[O-])s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl ZINC000299833962 562886324 /nfs/dbraw/zinc/88/63/24/562886324.db2.gz PWKDBGBWAKLUKV-HIFRSBDPSA-N -1 3 598.513 3.206 1 0 KGAFHM CC(=O)Nc1nc2ccc(-c3cc([N-]S(=O)(=O)c4ccc(F)cc4)c(Cl)c(C(N)=O)c3)cn2n1 ZINC000299835306 562886799 /nfs/dbraw/zinc/88/67/99/562886799.db2.gz DDGHNKWHABYBJV-UHFFFAOYSA-N -1 3 502.915 3.047 1 0 KGAFHM O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccc([O-])cc1 ZINC000299838707 562887940 /nfs/dbraw/zinc/88/79/40/562887940.db2.gz QVOYKPGHRLCTID-NWSQWKLXSA-N -1 3 596.438 3.063 1 0 KGAFHM CO[N-]C(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)OC(C)(C)C ZINC000299839095 562888037 /nfs/dbraw/zinc/88/80/37/562888037.db2.gz PVFVRXQTPLRMPV-KCHLEUMXSA-N -1 3 691.834 3.429 1 0 KGAFHM CO[N-]C(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C(C)C)[nH]1)NC(=O)OC(C)(C)C ZINC000299839095 562888036 /nfs/dbraw/zinc/88/80/36/562888036.db2.gz PVFVRXQTPLRMPV-KCHLEUMXSA-N -1 3 691.834 3.429 1 0 KGAFHM CO[N-]C(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c(C(C)C)n1)NC(=O)OC(C)(C)C ZINC000299839095 562888035 /nfs/dbraw/zinc/88/80/35/562888035.db2.gz PVFVRXQTPLRMPV-KCHLEUMXSA-N -1 3 691.834 3.429 1 0 KGAFHM C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc([O-])c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1 ZINC000299844307 562889268 /nfs/dbraw/zinc/88/92/68/562889268.db2.gz QMYRWKWZINECMT-BONQCBAJSA-N -1 3 641.547 3.320 1 0 KGAFHM C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc([O-])c(I)c2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1 ZINC000299844308 562889285 /nfs/dbraw/zinc/88/92/85/562889285.db2.gz QMYRWKWZINECMT-KIRXDXJASA-N -1 3 641.547 3.320 1 0 KGAFHM C/C1=C/[C@H](C)C[C@H](C)OC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc([O-])c(I)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)C1 ZINC000299844309 562889281 /nfs/dbraw/zinc/88/92/81/562889281.db2.gz QMYRWKWZINECMT-XTTLWWQWSA-N -1 3 641.547 3.320 1 0 KGAFHM O=C1Nc2ccc(I)cc2[C@@]12c1c(n[nH]c1-c1ccccc1)Nc1[nH]c(=O)[n-]c(=O)c12 ZINC000299867206 562894793 /nfs/dbraw/zinc/89/47/93/562894793.db2.gz PXLFNERNUNZKAL-NRFANRHFSA-N -1 3 524.278 3.226 1 0 KGAFHM O=C1Nc2ccc(I)cc2[C@]12c1c(n[nH]c1-c1ccccc1)Nc1[nH]c(=O)[n-]c(=O)c12 ZINC000299867208 562894815 /nfs/dbraw/zinc/89/48/15/562894815.db2.gz PXLFNERNUNZKAL-OAQYLSRUSA-N -1 3 524.278 3.226 1 0 KGAFHM CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCS(C)(=O)=O)csc4n3)cc2)[n-]o1 ZINC000473112044 562898639 /nfs/dbraw/zinc/89/86/39/562898639.db2.gz CKXVBFFBNWSINA-UHFFFAOYSA-N -1 3 530.632 3.189 1 0 KGAFHM CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCN5CCOCC5)csc4n3)cc2)[n-]o1 ZINC000473113090 562898751 /nfs/dbraw/zinc/89/87/51/562898751.db2.gz HPGYZALSHPCTBC-UHFFFAOYSA-N -1 3 537.646 3.476 1 0 KGAFHM O=C([O-])CN1CCN(c2cc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn43)ccn2)CC1 ZINC000473132703 562900271 /nfs/dbraw/zinc/90/02/71/562900271.db2.gz UQKLTKAHTNLXPA-JOCHJYFZSA-N -1 3 501.566 3.479 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cc(Br)cc(-c3nn[n-]n3)c2)c2ccccc12 ZINC000473159127 562902675 /nfs/dbraw/zinc/90/26/75/562902675.db2.gz JLZIJQGRTPCORE-ZLUZWTFRSA-N -1 3 548.401 3.415 1 0 KGAFHM CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cc(Br)cc(-c3nnn[n-]3)c2)c2ccccc12 ZINC000473159127 562902674 /nfs/dbraw/zinc/90/26/74/562902674.db2.gz JLZIJQGRTPCORE-ZLUZWTFRSA-N -1 3 548.401 3.415 1 0 KGAFHM Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1[O-] ZINC000653662290 562905891 /nfs/dbraw/zinc/90/58/91/562905891.db2.gz WCUSMKPGBOFBGV-SFHVURJKSA-N -1 3 524.643 3.290 1 0 KGAFHM O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000653708468 562907948 /nfs/dbraw/zinc/90/79/48/562907948.db2.gz LKSPPCNHWCHCRG-XUVXKRRUSA-N -1 3 549.342 3.298 1 0 KGAFHM COc1c([N-]S(=O)(=O)CCCN(CCO)CCO)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000653727831 562909235 /nfs/dbraw/zinc/90/92/35/562909235.db2.gz OFCBUOPABBUCIE-UHFFFAOYSA-N -1 3 714.882 3.097 1 0 KGAFHM CCOC(=O)[N-]C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c2cccc3Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000653733733 562909548 /nfs/dbraw/zinc/90/95/48/562909548.db2.gz WWGZZCPJSMTJKK-XDXGNBCUSA-N -1 3 558.031 3.199 1 0 KGAFHM CCOC(=O)N=C([O-])NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c2cccc3Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000653733733 562909547 /nfs/dbraw/zinc/90/95/47/562909547.db2.gz WWGZZCPJSMTJKK-XDXGNBCUSA-N -1 3 558.031 3.199 1 0 KGAFHM CCOC([O-])=NC(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c2cccc3Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000653733733 562909546 /nfs/dbraw/zinc/90/95/46/562909546.db2.gz WWGZZCPJSMTJKK-XDXGNBCUSA-N -1 3 558.031 3.199 1 0 KGAFHM COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1 ZINC000653739239 562910059 /nfs/dbraw/zinc/91/00/59/562910059.db2.gz IHSCARUWXDIMKC-FUYSTECTSA-N -1 3 587.494 3.051 1 0 KGAFHM COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)OC(C)(C)C)Oc1ccccc1 ZINC000653739240 562910076 /nfs/dbraw/zinc/91/00/76/562910076.db2.gz IHSCARUWXDIMKC-RUTFWEKKSA-N -1 3 587.494 3.051 1 0 KGAFHM CCC(=O)N(C[C@H]1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)[O-])c1ccccc1 ZINC000653759935 562911190 /nfs/dbraw/zinc/91/11/90/562911190.db2.gz CPLFVGPHVVDKDM-UWNIGBEWSA-N -1 3 784.955 3.157 1 0 KGAFHM CCC(=O)N(C[C@@H]1CCCCN1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)[O-])c1ccccc1 ZINC000653759936 562911194 /nfs/dbraw/zinc/91/11/94/562911194.db2.gz CPLFVGPHVVDKDM-YWWQWBMYSA-N -1 3 784.955 3.157 1 0 KGAFHM Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc([C@@H]3CCN(C[C@H](N)C(=O)[O-])C3)nc(N)n2)C(F)(F)F)n1 ZINC000653799644 562913332 /nfs/dbraw/zinc/91/33/32/562913332.db2.gz BLWIZPVHQXWZSA-JOTOCRJQSA-N -1 3 539.946 3.090 1 0 KGAFHM COc1ccc(-c2cc(OC)c([O-])c(Oc3c(OC)cc([C@@H](O)[C@H](O)CO)cc3OC)c2)c(OC)c1 ZINC000653801561 562913395 /nfs/dbraw/zinc/91/33/95/562913395.db2.gz AWQUIUPGPKDQID-HOYKHHGWSA-N -1 3 502.516 3.281 1 0 KGAFHM CCCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000653813158 562913896 /nfs/dbraw/zinc/91/38/96/562913896.db2.gz IVOVVNBGRKUBOC-DXXRHUJXSA-N -1 3 524.522 3.446 1 0 KGAFHM CCCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000653813159 562913924 /nfs/dbraw/zinc/91/39/24/562913924.db2.gz IVOVVNBGRKUBOC-HBMTYJCASA-N -1 3 524.522 3.446 1 0 KGAFHM CCCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000653813160 562913906 /nfs/dbraw/zinc/91/39/06/562913906.db2.gz IVOVVNBGRKUBOC-QWMXJGQVSA-N -1 3 524.522 3.446 1 0 KGAFHM CCCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000653813161 562913927 /nfs/dbraw/zinc/91/39/27/562913927.db2.gz IVOVVNBGRKUBOC-WIABGLAMSA-N -1 3 524.522 3.446 1 0 KGAFHM CCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000653813194 562913912 /nfs/dbraw/zinc/91/39/12/562913912.db2.gz TYURBSBSKJOJHD-DQTXXJETSA-N -1 3 510.495 3.056 1 0 KGAFHM CCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000653813195 562913919 /nfs/dbraw/zinc/91/39/19/562913919.db2.gz TYURBSBSKJOJHD-LHIMOPHOSA-N -1 3 510.495 3.056 1 0 KGAFHM CCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)[C@@H](O)C2=O ZINC000653813196 562913903 /nfs/dbraw/zinc/91/39/03/562913903.db2.gz TYURBSBSKJOJHD-WOTGAKFBSA-N -1 3 510.495 3.056 1 0 KGAFHM CCOc1cc([O-])c2c(c1)O[C@H](c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)[C@@H](O)C2=O ZINC000653813197 562913909 /nfs/dbraw/zinc/91/39/09/562913909.db2.gz TYURBSBSKJOJHD-WWUMMRACSA-N -1 3 510.495 3.056 1 0 KGAFHM CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)N1CCC(Nc2ccc3c(c2)OCO3)CC1 ZINC000653833221 562914576 /nfs/dbraw/zinc/91/45/76/562914576.db2.gz HUVNHFWPFANRLN-CJFMBICVSA-N -1 3 530.666 3.393 1 0 KGAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCc3ccccc3)OCc3ccccc3F)O2)cc1F ZINC000653875502 562916633 /nfs/dbraw/zinc/91/66/33/562916633.db2.gz BHLVQDNDIBSPCF-FESXGPQGSA-N -1 3 523.429 3.007 1 0 KGAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCc3ccccc3)OCc3ccccc3F)O2)cc1F ZINC000653875503 562916606 /nfs/dbraw/zinc/91/66/06/562916606.db2.gz BHLVQDNDIBSPCF-LDNGWJHISA-N -1 3 523.429 3.007 1 0 KGAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCc3ccccc3)OCc3cccc(F)c3)O2)cc1F ZINC000653875555 562916630 /nfs/dbraw/zinc/91/66/30/562916630.db2.gz XAIAHHJSODZSNY-FESXGPQGSA-N -1 3 523.429 3.007 1 0 KGAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCc3ccccc3)OCc3cccc(F)c3)O2)cc1F ZINC000653875556 562916641 /nfs/dbraw/zinc/91/66/41/562916641.db2.gz XAIAHHJSODZSNY-LDNGWJHISA-N -1 3 523.429 3.007 1 0 KGAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCc3ccccc3)OCc3ccc(F)cc3)O2)cc1F ZINC000653882168 562916802 /nfs/dbraw/zinc/91/68/02/562916802.db2.gz VACFQSMSNTVHIK-FESXGPQGSA-N -1 3 523.429 3.007 1 0 KGAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(NCc3ccccc3)OCc3ccc(F)cc3)O2)cc1F ZINC000653882169 562916833 /nfs/dbraw/zinc/91/68/33/562916833.db2.gz VACFQSMSNTVHIK-LDNGWJHISA-N -1 3 523.429 3.007 1 0 KGAFHM Cc1ccccc1CO[P@@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000653884756 562916937 /nfs/dbraw/zinc/91/69/37/562916937.db2.gz KTTPEYDPMBXBSP-CBRVWVTRSA-N -1 3 519.466 3.176 1 0 KGAFHM Cc1ccccc1CO[P@](=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000653884757 562916955 /nfs/dbraw/zinc/91/69/55/562916955.db2.gz KTTPEYDPMBXBSP-VOTWIEJMSA-N -1 3 519.466 3.176 1 0 KGAFHM Cc1cccc(CO[P@@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(=O)[n-]c3=O)C[C@@H]2O)c1 ZINC000653887496 562917018 /nfs/dbraw/zinc/91/70/18/562917018.db2.gz IVTLNJLXSVQLAS-CBRVWVTRSA-N -1 3 519.466 3.176 1 0 KGAFHM Cc1cccc(CO[P@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(=O)[n-]c3=O)C[C@@H]2O)c1 ZINC000653887499 562917046 /nfs/dbraw/zinc/91/70/46/562917046.db2.gz IVTLNJLXSVQLAS-VOTWIEJMSA-N -1 3 519.466 3.176 1 0 KGAFHM Cc1ccc(CO[P@@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(=O)[n-]c3=O)C[C@@H]2O)cc1 ZINC000653887547 562917063 /nfs/dbraw/zinc/91/70/63/562917063.db2.gz PDSHWQLVEZYJSF-CBRVWVTRSA-N -1 3 519.466 3.176 1 0 KGAFHM Cc1ccc(CO[P@](=O)(NCc2ccccc2)OC[C@H]2O[C@@H](n3cc(F)c(=O)[n-]c3=O)C[C@@H]2O)cc1 ZINC000653887550 562917088 /nfs/dbraw/zinc/91/70/88/562917088.db2.gz PDSHWQLVEZYJSF-VOTWIEJMSA-N -1 3 519.466 3.176 1 0 KGAFHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000003318327 561681778 /nfs/dbraw/zinc/68/17/78/561681778.db2.gz QVUOMTCXKNUSCN-UHFFFAOYSA-N -1 3 503.602 3.112 3 0 KGAFHM Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C ZINC000006144241 561702728 /nfs/dbraw/zinc/70/27/28/561702728.db2.gz IQHXEPTZLFGNRW-KRWDZBQOSA-N -1 3 573.027 3.393 3 0 KGAFHM Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCc3ccco3)c2)c(=O)n(-c2ccccc2)n1C ZINC000006144242 561702733 /nfs/dbraw/zinc/70/27/33/561702733.db2.gz IQHXEPTZLFGNRW-QGZVFWFLSA-N -1 3 573.027 3.393 3 0 KGAFHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c2)cc1 ZINC000008686941 561707579 /nfs/dbraw/zinc/70/75/79/561707579.db2.gz ABQYLHOVDFNHIS-UHFFFAOYSA-N -1 3 559.666 3.386 3 0 KGAFHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)[N-]c3ccc(OC)cc3)ccc2O)cc1 ZINC000017546298 561756350 /nfs/dbraw/zinc/75/63/50/561756350.db2.gz BDOYXDAAMLHNJB-UHFFFAOYSA-N -1 3 591.664 3.028 3 0 KGAFHM Cc1cc(C)c(CN2CCN(C(=O)Cn3ccc([N-]C(=O)OCc4ccccc4)nc3=O)CC2)c(C)c1 ZINC000036389472 562060574 /nfs/dbraw/zinc/06/05/74/562060574.db2.gz UTVFGNVHJRURPS-UHFFFAOYSA-N -1 3 503.603 3.262 3 0 KGAFHM O=C(C[C@@H]1C[C@@H]2c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 ZINC000061922812 562703394 /nfs/dbraw/zinc/70/33/94/562703394.db2.gz SGAJFFANPLXWDT-JFXHBBLLSA-N -1 3 518.607 3.460 3 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NC(=O)C3CC3)cccc2C1=O ZINC000061947899 562704143 /nfs/dbraw/zinc/70/41/43/562704143.db2.gz JIVQHRCMRGEILI-HOOSLVGPSA-N -1 3 509.603 3.085 3 0 KGAFHM C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000064593940 562708819 /nfs/dbraw/zinc/70/88/19/562708819.db2.gz ZPKIBRRZDOWINY-XMERXJNXSA-N -1 3 546.624 3.384 3 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C1=O ZINC000066123075 562712423 /nfs/dbraw/zinc/71/24/23/562712423.db2.gz OSRSQIVQCQDSHH-ASHZAFPQSA-N -1 3 605.710 3.167 3 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C1=O ZINC000066124062 562712614 /nfs/dbraw/zinc/71/26/14/562712614.db2.gz AKYRYXHTEYSMKV-HOOSLVGPSA-N -1 3 611.739 3.229 3 0 KGAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000066129136 562712864 /nfs/dbraw/zinc/71/28/64/562712864.db2.gz MGSCZTDFMFVTBN-SGQNLQFHSA-N -1 3 615.774 3.266 3 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C1=O ZINC000066136446 562713118 /nfs/dbraw/zinc/71/31/18/562713118.db2.gz IRMPOCWSMNNYEQ-DSNGTPCMSA-N -1 3 623.700 3.306 3 0 KGAFHM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O ZINC000066156269 562713760 /nfs/dbraw/zinc/71/37/60/562713760.db2.gz RHIGXZRNAAHAOD-DGUDUIIESA-N -1 3 523.630 3.014 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)O3)cc1 ZINC000066156282 562713772 /nfs/dbraw/zinc/71/37/72/562713772.db2.gz ZRKVOTAGVGLVGH-BALWLHIASA-N -1 3 617.746 3.037 3 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O ZINC000066156460 562713770 /nfs/dbraw/zinc/71/37/70/562713770.db2.gz ZPKIBRRZDOWINY-OUDXUNEISA-N -1 3 546.624 3.384 3 0 KGAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CC1=O ZINC000066156845 562713827 /nfs/dbraw/zinc/71/38/27/562713827.db2.gz MPBVMMWROKAOHT-WZOHSFFVSA-N -1 3 607.776 3.019 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1 ZINC000066166652 562714126 /nfs/dbraw/zinc/71/41/26/562714126.db2.gz UCZKSCNKTZTGQZ-OSWQYVSFSA-N -1 3 623.775 3.098 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2c(C)noc2C)O3)cc1 ZINC000072105023 562720660 /nfs/dbraw/zinc/72/06/60/562720660.db2.gz SQFHAFIJNNOCTF-CUAXAMRHSA-N -1 3 615.709 3.485 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2cccc3c2O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000072121514 562724260 /nfs/dbraw/zinc/72/42/60/562724260.db2.gz BMHNYADWPKGQNT-FYQCMVGJSA-N -1 3 568.696 3.243 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000072126821 562725459 /nfs/dbraw/zinc/72/54/59/562725459.db2.gz FKJHQXRSTKRGFV-LRZFZUCMSA-N -1 3 649.763 3.105 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000072127727 562725919 /nfs/dbraw/zinc/72/59/19/562725919.db2.gz GUXLWMYCELUXAD-TWUWCHPWSA-N -1 3 635.736 3.176 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1 ZINC000072127752 562725946 /nfs/dbraw/zinc/72/59/46/562725946.db2.gz GUXLWMYCELUXAD-JVAKCPTJSA-N -1 3 635.736 3.176 3 0 KGAFHM COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000072134173 562727241 /nfs/dbraw/zinc/72/72/41/562727241.db2.gz BIWNHCYYAWPRMW-TWUWCHPWSA-N -1 3 635.736 3.176 3 0 KGAFHM C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CC1=O ZINC000072136157 562727776 /nfs/dbraw/zinc/72/77/76/562727776.db2.gz ALGTYRAGJZQKOC-WENCSYSZSA-N -1 3 552.697 3.163 3 0 KGAFHM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O ZINC000072136599 562728071 /nfs/dbraw/zinc/72/80/71/562728071.db2.gz SAZGMMZFLXOKSB-OSOCVKALSA-N -1 3 546.624 3.384 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)O3)cc1 ZINC000072136626 562728066 /nfs/dbraw/zinc/72/80/66/562728066.db2.gz ZYJWUVAGQMLIFK-BNJCFXFUSA-N -1 3 647.772 3.045 3 0 KGAFHM CC(C)NC(=O)N(C)C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000072137797 562728430 /nfs/dbraw/zinc/72/84/30/562728430.db2.gz HQJOFRMQAQJUMZ-XHNVNVPESA-N -1 3 581.135 3.340 3 0 KGAFHM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc([N-]S(=O)(=O)c4ccccc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000072138591 562728838 /nfs/dbraw/zinc/72/88/38/562728838.db2.gz LONDANACKWROGN-AFKLWXAFSA-N -1 3 615.774 3.266 3 0 KGAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@H](C)O3)cc1 ZINC000095567234 562765647 /nfs/dbraw/zinc/76/56/47/562765647.db2.gz HRANYFDCXZEPRE-TXHDDHBJSA-N -1 3 721.899 3.346 3 0 KGAFHM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc3c(c1)OCO3)O2 ZINC000095570470 562768210 /nfs/dbraw/zinc/76/82/10/562768210.db2.gz DTEXLAAZNSIQKQ-KMVLGAPJSA-N -1 3 600.694 3.173 3 0 KGAFHM CC(C)[C@H]([N-]S(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl ZINC000095601347 562779590 /nfs/dbraw/zinc/77/95/90/562779590.db2.gz HDMQPYABMQUTEH-UNMCSNQZSA-N -1 3 528.021 3.271 3 0 KGAFHM CN1C(=O)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21 ZINC000095662747 562788134 /nfs/dbraw/zinc/78/81/34/562788134.db2.gz FVXBGMBMLZPPSG-LKUPVBHCSA-N -1 3 559.538 3.076 3 0 KGAFHM