smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)[C@H]2C=C[C@H]3[C@H](Cc4ccnc(N)c4)CC[C@@]3(O)C2)[C@H](O)C1 ZINC000085492587 291930413 /nfs/dbraw/zinc/93/04/13/291930413.db2.gz UTZBTFPWHTXQPR-OWSXAVIOSA-N -1 1 568.799 5.685 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000101107108 551089959 /nfs/dbraw/zinc/08/99/59/551089959.db2.gz NPMZBYQQJWHAEW-NHCICSSKSA-N -1 1 585.631 6.477 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000101107108 551089960 /nfs/dbraw/zinc/08/99/60/551089960.db2.gz NPMZBYQQJWHAEW-NHCICSSKSA-N -1 1 585.631 6.477 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000254010652 551091085 /nfs/dbraw/zinc/09/10/85/551091085.db2.gz HDEDHPBSKOEMPW-AQYVVDRMSA-N -1 1 567.616 6.582 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000254010652 551091087 /nfs/dbraw/zinc/09/10/87/551091087.db2.gz HDEDHPBSKOEMPW-AQYVVDRMSA-N -1 1 567.616 6.582 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000001485700 561675957 /nfs/dbraw/zinc/67/59/57/561675957.db2.gz AJPKIPJBVMYDNN-NFQMXDRXSA-N -1 1 533.650 5.158 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000003815639 561682887 /nfs/dbraw/zinc/68/28/87/561682887.db2.gz UDNCOTKJZZVWPV-FWUCURJTSA-N -1 1 580.706 6.973 1 0 KKAFMM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3c3n[n-]c(=S)[nH]3)cc2)c2ccccc2n1 ZINC000003948917 561690297 /nfs/dbraw/zinc/69/02/97/561690297.db2.gz WUGZBWFREMAISJ-LADGPHEKSA-N -1 1 560.680 5.036 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000003960214 561691070 /nfs/dbraw/zinc/69/10/70/561691070.db2.gz BTHIALRARVMMLP-UHFFFAOYSA-N -1 1 571.604 5.768 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000003960214 561691071 /nfs/dbraw/zinc/69/10/71/561691071.db2.gz BTHIALRARVMMLP-UHFFFAOYSA-N -1 1 571.604 5.768 1 0 KKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3cnc4ccccc4c3)c2)cc2c(Cl)n[nH]c21 ZINC000013531385 561717614 /nfs/dbraw/zinc/71/76/14/561717614.db2.gz VWGAVQDXGOWXAM-UHFFFAOYSA-N -1 1 506.031 6.300 1 0 KKAFMM Cc1cc(-c2cccc(S(=O)(=O)[N-]c3cc4c(Cl)n[nH]c4c(NCC(C)C)c3)c2)ccc1Cl ZINC000013531403 561717617 /nfs/dbraw/zinc/71/76/17/561717617.db2.gz VISYVVLIERMOFU-UHFFFAOYSA-N -1 1 503.455 6.714 1 0 KKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(C34CCC(CC3)CC4)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674742 561723835 /nfs/dbraw/zinc/72/38/35/561723835.db2.gz BXSYWNFICYSSKM-UHFFFAOYSA-N -1 1 501.671 6.731 1 0 KKAFMM CCCCCNC(=O)Nc1c([N-]S(C)(=O)=O)cccc1OCCCn1cnc(-c2ccccc2)c1C ZINC000013827630 561733009 /nfs/dbraw/zinc/73/30/09/561733009.db2.gz ARIBSXNMHLBQAA-UHFFFAOYSA-N -1 1 513.664 5.011 1 0 KKAFMM CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1OC(=O)c1ccncc1 ZINC000013835886 561734307 /nfs/dbraw/zinc/73/43/07/561734307.db2.gz HOXBECSJXLCJKY-HXEFLRPXSA-N -1 1 510.030 6.467 1 0 KKAFMM CC(C)=CCc1c2c(ccc1O)[C@@]1(CC=C(C)C)Oc3cc([O-])c(CC=C(C)C)c(O)c3C(=O)[C@@]1(O)O2 ZINC000014712294 561739936 /nfs/dbraw/zinc/73/99/36/561739936.db2.gz NVONLTGCBHODBW-LOYHVIPDSA-N -1 1 506.595 5.729 1 0 biogenic,in-vitro KKAFMM O=C1NCc2c(-c3ccccc3Cl)nc(=NN3CCOCC3)[n-]c2N1c1c(Cl)cccc1Cl ZINC000014962970 561748684 /nfs/dbraw/zinc/74/86/84/561748684.db2.gz VNHLWZGSTYGYHE-UHFFFAOYSA-N -1 1 505.793 5.124 1 0 KKAFMM O=C1NCc2c(nc(=NN3CCOCC3)[n-]c2-c2ccccc2Cl)N1c1c(Cl)cccc1Cl ZINC000014962970 561748686 /nfs/dbraw/zinc/74/86/86/561748686.db2.gz VNHLWZGSTYGYHE-UHFFFAOYSA-N -1 1 505.793 5.124 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](Oc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000025994761 561764934 /nfs/dbraw/zinc/76/49/34/561764934.db2.gz RTQPUJJWJXJJNN-HPUMGSKDSA-N -1 1 725.798 7.140 1 0 KKAFMM CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc([O-])c(Cl)c2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O ZINC000026577076 561800920 /nfs/dbraw/zinc/80/09/20/561800920.db2.gz CEQSRRDKTKNWOJ-KGEMCQPZSA-N -1 1 639.189 5.394 1 0 KKAFMM O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)c([O-])c1)c1ccccc1-c1ccccc1 ZINC000026653471 561808786 /nfs/dbraw/zinc/80/87/86/561808786.db2.gz NFFXHMGFNMFNEE-VWLOTQADSA-N -1 1 535.669 5.889 1 0 KKAFMM CO[P@](=O)([N-]C(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)Oc1c(C(C)C)cccc1C(C)C ZINC000026744081 561818499 /nfs/dbraw/zinc/81/84/99/561818499.db2.gz QTFIQNRPNXCKLC-PSXMRANNSA-N -1 1 515.675 8.796 1 0 KKAFMM CCc1ccc([C@@H](CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)cc1 ZINC000026749579 561819512 /nfs/dbraw/zinc/81/95/12/561819512.db2.gz FIBKNKOHOLWVRI-PGUFJCEWSA-N -1 1 651.804 7.086 1 0 KKAFMM Cc1ccc(C[C@@H](CNC(=S)NCc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)COC(=O)C(C)(C)C)cc1C ZINC000026839030 561825206 /nfs/dbraw/zinc/82/52/06/561825206.db2.gz YOZFMWWEGMPFQN-SANMLTNESA-N -1 1 581.804 5.517 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)CCc1ccccc1)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026991343 561832567 /nfs/dbraw/zinc/83/25/67/561832567.db2.gz FIAWMYOFRLETPB-DSPMFFIESA-N -1 1 628.814 5.120 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](CC(C)C)c2ccccc2)cc1 ZINC000027194852 561844042 /nfs/dbraw/zinc/84/40/42/561844042.db2.gz HFWWOBMAMIJJEP-OSCFFGAZSA-N -1 1 544.648 5.169 1 0 KKAFMM COCCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](c2ccccc2)C(C)(C)C)cc1 ZINC000027194878 561844056 /nfs/dbraw/zinc/84/40/56/561844056.db2.gz WOQBGOSNHKHPRH-XFDURZHPSA-N -1 1 588.701 5.185 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1 ZINC000027197719 561844673 /nfs/dbraw/zinc/84/46/73/561844673.db2.gz JYYUWMLSDGSJDK-DMOWINQSSA-N -1 1 592.692 5.788 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 ZINC000027199159 561844777 /nfs/dbraw/zinc/84/47/77/561844777.db2.gz WYLRXEBBERTKHN-VDIWUUCDSA-N -1 1 578.665 5.479 1 0 KKAFMM CC(=O)[C@H]1CC[C@@H]2[C@H]3[C@H](Sc4ccc(NC(=O)[N-]S(=O)(=O)c5ccc(C)cc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027315639 561851463 /nfs/dbraw/zinc/85/14/63/561851463.db2.gz YSNVGHNSFPEGCP-MNNVXXRPSA-N -1 1 634.864 7.518 1 0 KKAFMM CC(=O)[C@H]1CC[C@@H]2[C@H]3[C@H](Sc4ccc(NC([O-])=NS(=O)(=O)c5ccc(C)cc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027315639 561851464 /nfs/dbraw/zinc/85/14/64/561851464.db2.gz YSNVGHNSFPEGCP-MNNVXXRPSA-N -1 1 634.864 7.518 1 0 KKAFMM CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1OC(=O)Cc1ccccn1 ZINC000027413901 561856839 /nfs/dbraw/zinc/85/68/39/561856839.db2.gz KMIXJVWUFBDWHJ-BVSZBTBXSA-N -1 1 524.057 6.396 1 0 KKAFMM CCCCC1=NC(c2ccccc2)=C(C(=O)OCC)[C@H](C)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027546558 561866956 /nfs/dbraw/zinc/86/69/56/561866956.db2.gz XFLHXDDFBMSVHA-QFIPXVFZSA-N -1 1 510.634 6.819 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(Cl)cc3Cl)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028527823 561932626 /nfs/dbraw/zinc/93/26/26/561932626.db2.gz IKLIYBRSBSSGBK-UHFFFAOYSA-N -1 1 556.498 6.176 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(Cl)cc3Cl)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028527823 561932627 /nfs/dbraw/zinc/93/26/27/561932627.db2.gz IKLIYBRSBSSGBK-UHFFFAOYSA-N -1 1 556.498 6.176 1 0 KKAFMM C[C@@H]1CN([C@H](c2ccc3c(c2)CN(C(=O)c2ccccc2C(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[N@H+]1Cc1ccccc1 ZINC000028570400 561938761 /nfs/dbraw/zinc/93/87/61/561938761.db2.gz WHLHPAOIEWMCRA-ISVMRZDUSA-N -1 1 575.709 5.931 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(N)nc3)c2s1 ZINC000028710598 561951442 /nfs/dbraw/zinc/95/14/42/561951442.db2.gz GOGHOAGNMRNYLQ-UHFFFAOYSA-N -1 1 567.693 5.061 1 0 KKAFMM Cc1ccc(S(=O)(=O)Oc2c3ccc([O-])c(C)c3oc(=O)c2NC(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 ZINC000028868744 561973769 /nfs/dbraw/zinc/97/37/69/561973769.db2.gz CWUUFRRUDHQROT-UHFFFAOYSA-N -1 1 549.601 5.239 1 0 KKAFMM COc1ccccc1N1CCN(CCCOc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2OCc2ccccc2)CC1 ZINC000029339496 562014870 /nfs/dbraw/zinc/01/48/70/562014870.db2.gz LFOMPXLJSNZKDY-UHFFFAOYSA-N -1 1 653.776 6.361 1 0 KKAFMM CC(C)(C(=O)[O-])c1cc(Br)c([O-])c(-c2[nH]c3ccc(C(N)=[NH2+])cc3c2Cc2ccccc2)c1 ZINC000029477308 562026536 /nfs/dbraw/zinc/02/65/36/562026536.db2.gz RHERGFOYZXTLSI-UHFFFAOYSA-N -1 1 506.400 5.540 1 0 KKAFMM FC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nnn[n-]5)cnn4c3C3CCCCC3)cc2)c1 ZINC000034819958 562043635 /nfs/dbraw/zinc/04/36/35/562043635.db2.gz SEQGESVGNSIXJG-UHFFFAOYSA-N -1 1 519.531 6.222 1 0 KKAFMM FC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[n-]n5)cnn4c3C3CCCCC3)cc2)c1 ZINC000034819958 562043637 /nfs/dbraw/zinc/04/36/37/562043637.db2.gz SEQGESVGNSIXJG-UHFFFAOYSA-N -1 1 519.531 6.222 1 0 KKAFMM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088600 562046386 /nfs/dbraw/zinc/04/63/86/562046386.db2.gz AWCLHLGSQOIWDA-NSOVKSMOSA-N -1 1 621.140 5.036 1 0 KKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@H](COc1ccc(CC(=O)OC)cc1)c1ccccc1 ZINC000038149598 562065982 /nfs/dbraw/zinc/06/59/82/562065982.db2.gz DCMCTSPBOPLCIX-XMMPIXPASA-N -1 1 589.960 7.014 1 0 KKAFMM COc1c([O-])c(CCc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO ZINC000103533191 560050870 /nfs/dbraw/zinc/05/08/70/560050870.db2.gz HNRDLPRDKLFDFF-UHFFFAOYSA-N -1 1 550.587 5.847 1 0 biogenic,in-vitro KKAFMM COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000095914933 560055341 /nfs/dbraw/zinc/05/53/41/560055341.db2.gz RCENZFSDCKZBLJ-JIYSQGDMSA-N -1 1 584.577 5.395 1 0 biogenic,in-vitro KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)CC[C@H](Cc3ccnc(N)c3)C2)[C@H](O)C1 ZINC000085492627 560075101 /nfs/dbraw/zinc/07/51/01/560075101.db2.gz CZPDMRFCRFSYIT-VLCROGMXSA-N -1 1 544.777 5.663 1 0 biogenic,in-vitro KKAFMM COc1cc(OC)c2cc3c(c(-c4ccc5cc6c(c([O-])c5c4O)C(=O)C[C@@](C)(O)C6)c2c1)C[C@@H](C)O[C@H]3C ZINC000004098438 560195662 /nfs/dbraw/zinc/19/56/62/560195662.db2.gz XFQXBYAOHZIDSQ-DFMDNHFBSA-N -1 1 528.601 5.991 1 0 in-vitro KKAFMM O=C([O-])CCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043069944 562645512 /nfs/dbraw/zinc/64/55/12/562645512.db2.gz LGRLMXKAPOROQF-GXDHUFHOSA-N -1 1 536.075 7.285 1 0 KKAFMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC[C@@]1(C)CCc2c(C)c(OCC=C(C)C)c(C)c(C)c2O1 ZINC000043532413 562649342 /nfs/dbraw/zinc/64/93/42/562649342.db2.gz XREAOSPRSJIUMX-COLOQVOQSA-N -1 1 551.705 6.842 1 0 KKAFMM COc1cc([O-])c([C@@H](/C=C/c2ccc(O)cc2)C[C@@H](O)CCc2ccc(O)cc2)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000044351631 562654776 /nfs/dbraw/zinc/65/47/76/562654776.db2.gz LQWWCAPEPBPSDD-FTKBQBEKSA-N -1 1 582.649 6.405 1 0 KKAFMM COc1cc([O-])c([C@@H](/C=C/c2ccc(O)cc2)C[C@@H](O)CCc2ccc(O)cc2)c2c1C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000044351629 562654788 /nfs/dbraw/zinc/65/47/88/562654788.db2.gz LQWWCAPEPBPSDD-PGWKKJPOSA-N -1 1 582.649 6.405 1 0 KKAFMM O=S(=O)(c1cc2ccccc2s1)N(CCC([O-])(C(F)(F)F)C(F)(F)F)Cc1cccc(O)c1 ZINC000045167872 562658113 /nfs/dbraw/zinc/65/81/13/562658113.db2.gz IWMYMFCCGXQNFO-UHFFFAOYSA-N -1 1 513.481 5.044 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC=C(C)C ZINC000049694815 562669804 /nfs/dbraw/zinc/66/98/04/562669804.db2.gz IFEIUFUMDATZMQ-BFGHFXMOSA-N -1 1 616.663 6.443 1 0 KKAFMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)cc1 ZINC000049776986 562679472 /nfs/dbraw/zinc/67/94/72/562679472.db2.gz GXDVOEBCFUAPIE-UHFFFAOYSA-N -1 1 567.608 7.949 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)c3cc4cc(Br)cc(Br)c4oc3=O)cc2)cc1 ZINC000049777844 562680587 /nfs/dbraw/zinc/68/05/87/562680587.db2.gz SLYXYUBZUYFVNA-UHFFFAOYSA-N -1 1 577.250 5.658 1 0 KKAFMM CC1(C)C[C@@H](NC(=O)CC([O-])(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 ZINC000049784776 562683764 /nfs/dbraw/zinc/68/37/64/562683764.db2.gz OYKSVNSOTXGKJN-HXUWFJFHSA-N -1 1 641.823 8.340 1 0 KKAFMM O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc(O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc(O)c3)cc2c1 ZINC000049833275 562687641 /nfs/dbraw/zinc/68/76/41/562687641.db2.gz IXGUFRNFJCNGSS-UHFFFAOYSA-N -1 1 654.726 6.650 1 0 KKAFMM C[C@H]1CCCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049889377 562692039 /nfs/dbraw/zinc/69/20/39/562692039.db2.gz UQPGEMRGMILDTH-LJAQVGFWSA-N -1 1 714.328 7.588 1 0 KKAFMM CC(C)(C)c1ccc(CN2CCN(c3cc(Oc4ccc(C[C@@](C)(Oc5ccccc5)C(=O)[O-])cc4)nc(N)n3)CC2)cc1 ZINC000056836655 562697812 /nfs/dbraw/zinc/69/78/12/562697812.db2.gz XSDHUMOXIOLBPZ-PGUFJCEWSA-N -1 1 595.744 5.936 1 0 KKAFMM CC(C)=CCC/C=C(\C)Cc1c(OC/C=C(\C)CCC=C(C)C)cc(=O)c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000064532217 562707468 /nfs/dbraw/zinc/70/74/68/562707468.db2.gz USQHIFXIVOMDSO-JSGBIKOVSA-N -1 1 526.717 9.472 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1 ZINC000066099355 562711049 /nfs/dbraw/zinc/71/10/49/562711049.db2.gz NEHBDABNFNVIPZ-UHFFFAOYSA-N -1 1 589.456 5.828 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1cccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)c1 ZINC000066099355 562711050 /nfs/dbraw/zinc/71/10/50/562711050.db2.gz NEHBDABNFNVIPZ-UHFFFAOYSA-N -1 1 589.456 5.828 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cc2cnn(-c3ccc(OC(F)(F)F)cc3)c2C2CCCCC2)cc1 ZINC000066111802 562711835 /nfs/dbraw/zinc/71/18/35/562711835.db2.gz ATAZDKCXHQDNAJ-UHFFFAOYSA-N -1 1 511.508 5.175 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cc2cnn(-c3ccc(OC(F)(F)F)cc3)c2C2CCCCC2)cc1 ZINC000066111802 562711836 /nfs/dbraw/zinc/71/18/36/562711836.db2.gz ATAZDKCXHQDNAJ-UHFFFAOYSA-N -1 1 511.508 5.175 1 0 KKAFMM C[C@H](CCC(=O)OCc1cn(CC(=O)c2ccc([O-])cc2)nn1)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000072135800 562727564 /nfs/dbraw/zinc/72/75/64/562727564.db2.gz HYJWCUSVAZNZOW-MWKUEUFZSA-N -1 1 607.792 5.317 3 0 KKAFMM O=c1c(OCc2cccc(Cl)c2)ccc2oc(OCc3cccc(I)c3)cc([O-])c1-2 ZINC000073137901 562733373 /nfs/dbraw/zinc/73/33/73/562733373.db2.gz KCYDQQDAAPRUOO-UHFFFAOYSA-N -1 1 534.733 5.915 1 0 KKAFMM O=c1cc(OCc2cccc(I)c2)oc2ccc(OCc3cccc(Cl)c3)c([O-])c12 ZINC000073137901 562733374 /nfs/dbraw/zinc/73/33/74/562733374.db2.gz KCYDQQDAAPRUOO-UHFFFAOYSA-N -1 1 534.733 5.915 1 0 KKAFMM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000082157755 562740995 /nfs/dbraw/zinc/74/09/95/562740995.db2.gz ZNSZIDSFZCBJQV-UHFFFAOYSA-N -1 1 547.029 5.099 1 0 KKAFMM COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)[O-])cc4Cl)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084712350 562750766 /nfs/dbraw/zinc/75/07/66/562750766.db2.gz LZELSEPAXCUBKS-UHFFFAOYSA-N -1 1 613.074 5.215 1 0 KKAFMM N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@@](=O)([O-])Oc1ccccc1Cl ZINC000095544110 562757619 /nfs/dbraw/zinc/75/76/19/562757619.db2.gz ODQFILDYJXXRLP-ZLHGTEGGSA-N -1 1 764.304 8.113 1 0 KKAFMM CCCC[N@@H+](Cc1nc(-c2cccc(Br)c2)oc1C)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000095559796 562762871 /nfs/dbraw/zinc/76/28/71/562762871.db2.gz OAOLPFIZBHMQTQ-UHFFFAOYSA-N -1 1 515.448 6.457 1 0 KKAFMM CCCCN(Cc1nc(-c2cccc(Br)c2)oc1C)Cc1ccc(OC(C)(C)C(=O)[O-])cc1 ZINC000095559796 562762872 /nfs/dbraw/zinc/76/28/72/562762872.db2.gz OAOLPFIZBHMQTQ-UHFFFAOYSA-N -1 1 515.448 6.457 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095568110 562766343 /nfs/dbraw/zinc/76/63/43/562766343.db2.gz IHUBGYDSKTXKJL-XASJVRKQSA-N -1 1 651.185 5.678 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C1=O ZINC000095570106 562767931 /nfs/dbraw/zinc/76/79/31/562767931.db2.gz KGRCCNJIZHJYBK-MZXQNBQBSA-N -1 1 778.010 6.311 1 0 KKAFMM Cc1cc(S(=O)(=O)[N-]c2cccc(-c3cc(C)c(C(=O)N[C@@H](CC[NH+](C)C)C(=O)[O-])c(C)c3)c2)c(C)cc1Cl ZINC000095577426 562770903 /nfs/dbraw/zinc/77/09/03/562770903.db2.gz RCMKEHGKPIDYSM-VWLOTQADSA-N -1 1 572.127 5.176 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600086 562778641 /nfs/dbraw/zinc/77/86/41/562778641.db2.gz FFJPSURNVMPYDI-FMNMDZGISA-N -1 1 719.276 6.239 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600487 562778983 /nfs/dbraw/zinc/77/89/83/562778983.db2.gz FFJPSURNVMPYDI-RUJGDQLBSA-N -1 1 719.276 6.239 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095601249 562779491 /nfs/dbraw/zinc/77/94/91/562779491.db2.gz SSJOUEQPGSKUQN-RUJGDQLBSA-N -1 1 769.283 7.119 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095603077 562780381 /nfs/dbraw/zinc/78/03/81/562780381.db2.gz UNHQPQAZOJFQIT-RUJGDQLBSA-N -1 1 756.771 5.910 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095603384 562780522 /nfs/dbraw/zinc/78/05/22/562780522.db2.gz SSJOUEQPGSKUQN-XHJPHHBRSA-N -1 1 769.283 7.119 1 0 KKAFMM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(Cc5ccc(OCc6ccccc6)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000095607326 562782732 /nfs/dbraw/zinc/78/27/32/562782732.db2.gz JVFRIJCADGYYCX-UHFFFAOYSA-N -1 1 768.816 5.436 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@H](Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000095611094 562784812 /nfs/dbraw/zinc/78/48/12/562784812.db2.gz PFVKUKWMVXMJNL-DNEHSOCJSA-N -1 1 780.944 7.440 1 0 KKAFMM CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000096915303 562800970 /nfs/dbraw/zinc/80/09/70/562800970.db2.gz DCHCMYGTGBETAU-ZLHGTEGGSA-N -1 1 615.755 6.950 1 0 KKAFMM O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)c1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000096939216 562804709 /nfs/dbraw/zinc/80/47/09/562804709.db2.gz MCIAHRKWZYZRHS-UHFFFAOYSA-N -1 1 569.370 7.885 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000103154670 562814559 /nfs/dbraw/zinc/81/45/59/562814559.db2.gz SPUKSKIBIOTREC-QCENPCRXSA-N -1 1 508.625 7.545 1 0 KKAFMM Cc1cc2c(c(Sc3ccc(C)c([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O ZINC000103236923 562818923 /nfs/dbraw/zinc/81/89/23/562818923.db2.gz LJBOULIACRCCKK-UHFFFAOYSA-N -1 1 516.044 5.308 1 0 KKAFMM O=c1cc(OCCCCCCO[N+](=O)[O-])cc2oc(-c3ccc(OCCCCCCO[N+](=O)[O-])cc3)cc([O-])c1-2 ZINC000103259851 562821154 /nfs/dbraw/zinc/82/11/54/562821154.db2.gz KSLDFFYMKBZZOH-UHFFFAOYSA-N -1 1 560.556 5.461 1 0 KKAFMM O=c1cc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)oc2cc(OCCCCCCO[N+](=O)[O-])cc([O-])c12 ZINC000103259851 562821155 /nfs/dbraw/zinc/82/11/55/562821155.db2.gz KSLDFFYMKBZZOH-UHFFFAOYSA-N -1 1 560.556 5.461 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(C(C)C)c2)cc1OC(C)=O ZINC000103274747 562823152 /nfs/dbraw/zinc/82/31/52/562823152.db2.gz VUSQDNFBIFRNJS-BMRADRMJSA-N -1 1 586.666 6.267 1 0 KKAFMM CCCc1ccccc1[N-]S(=O)(=O)c1cccc2c(NC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)cccc21 ZINC000103280049 562823427 /nfs/dbraw/zinc/82/34/27/562823427.db2.gz HHBKZAXBISQMKB-HTXNQAPBSA-N -1 1 586.666 6.096 1 0 KKAFMM CCc1ccc([N-]S(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)cccc32)cc1 ZINC000103280046 562823433 /nfs/dbraw/zinc/82/34/33/562823433.db2.gz FJBFETQICBTOAE-NBVRZTHBSA-N -1 1 572.639 5.706 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C)cc2)cc1OC(C)=O ZINC000103292682 562824314 /nfs/dbraw/zinc/82/43/14/562824314.db2.gz JSQLBALKZCRVAN-GHRIWEEISA-N -1 1 558.612 5.452 1 0 KKAFMM O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1cc(Cl)ccc1[O-] ZINC000139934925 562832819 /nfs/dbraw/zinc/83/28/19/562832819.db2.gz MAWRMNHXMWZATN-UHFFFAOYSA-N -1 1 544.605 6.946 1 0 KKAFMM CC(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000140246713 562832971 /nfs/dbraw/zinc/83/29/71/562832971.db2.gz IAQIMCJCSHASIS-WZZFPTNTSA-N -1 1 638.644 7.178 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cn(-c5cccc6c5OCCO6)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 ZINC000144617543 562836511 /nfs/dbraw/zinc/83/65/11/562836511.db2.gz HCKLUDGPQGUPAR-UHFFFAOYSA-N -1 1 620.584 5.417 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000146522530 562838660 /nfs/dbraw/zinc/83/86/60/562838660.db2.gz LGQRYHJFERLFNG-MHZLTWQESA-N -1 1 543.982 6.027 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000150536680 562843951 /nfs/dbraw/zinc/84/39/51/562843951.db2.gz UNHQPQAZOJFQIT-CVBAWMJOSA-N -1 1 756.771 5.910 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1 ZINC000164591839 562849616 /nfs/dbraw/zinc/84/96/16/562849616.db2.gz ITSLAZZKGMATKG-HKBQPEDESA-N -1 1 680.642 7.489 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c1 ZINC000164592103 562849649 /nfs/dbraw/zinc/84/96/49/562849649.db2.gz JMPKDJGMMZUDBG-LJAQVGFWSA-N -1 1 638.605 7.498 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000164843573 562849785 /nfs/dbraw/zinc/84/97/85/562849785.db2.gz SRRYEWKQTKBUQA-GDLZYMKVSA-N -1 1 638.605 7.498 1 0 KKAFMM Cc1cc2nc(-c3c(F)c(F)c(-c4ccccc4OCc4ccccc4)c(F)c3F)[nH]c2c(C(=O)[O-])c1 ZINC000168574116 562851495 /nfs/dbraw/zinc/85/14/95/562851495.db2.gz BBTZKEVGRYBKFG-UHFFFAOYSA-N -1 1 506.455 7.039 1 0 KKAFMM O=S(=O)([N-]c1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccncn2)c1Cl)c1c(F)cccc1F ZINC000169131881 562851644 /nfs/dbraw/zinc/85/16/44/562851644.db2.gz VDVHEBQEJCHLCN-UHFFFAOYSA-N -1 1 505.909 5.283 1 0 KKAFMM CC(=O)O[C@H]1C[C@]2(CO)[C@@H]3CC[C@]4(C)[C@@H](C)C([O-])=CC(=O)[C@H]4[C@]3(C)CC[C@@]2(C)[C@@H]2CC(C)(C)CC[C@]12C ZINC000169301472 562852904 /nfs/dbraw/zinc/85/29/04/562852904.db2.gz LGNUPYROIAIKBW-JTNLDXCZSA-N -1 1 514.747 6.150 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000169312975 562855525 /nfs/dbraw/zinc/85/55/25/562855525.db2.gz WUASEUOFVJFICE-YUDZBJCPSA-N -1 1 651.778 7.280 1 0 KKAFMM CCCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc43)c(=O)[n-]c2=S)cc1 ZINC000169321936 562856753 /nfs/dbraw/zinc/85/67/53/562856753.db2.gz XDJKFCAPOPZAHL-UHFFFAOYSA-N -1 1 508.643 6.860 1 0 KKAFMM CCn1c(CCCc2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000169343888 562861312 /nfs/dbraw/zinc/86/13/12/562861312.db2.gz LRJPHECSAGPJKE-UHFFFAOYSA-N -1 1 714.932 8.729 1 0 KKAFMM O=C(NCCc1c(Br)[nH]c2cc(Br)cc([O-])c21)c1cc(Br)c(Br)[nH]1 ZINC000169352637 562863178 /nfs/dbraw/zinc/86/31/78/562863178.db2.gz ZJNDPULCKBZNSJ-UHFFFAOYSA-N -1 1 584.888 5.224 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)on1 ZINC000169695875 562865898 /nfs/dbraw/zinc/86/58/98/562865898.db2.gz VMCGWPHGXNFOMY-PKTZIBPZSA-N -1 1 500.473 5.437 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169696003 562865914 /nfs/dbraw/zinc/86/59/14/562865914.db2.gz ARKSTEFJRVTLLL-RPWUZVMVSA-N -1 1 515.553 6.511 1 0 KKAFMM CC(C)(C)c1[nH]nc2c1[C@@H](c1ccccc1OCc1nn[n-]n1)N(c1ccc(-c3ccsc3)cc1)C2=O ZINC000169696910 562866348 /nfs/dbraw/zinc/86/63/48/562866348.db2.gz ODRDXISBDWRQIB-XMMPIXPASA-N -1 1 511.611 5.278 1 0 KKAFMM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)OCc1ccccc1 ZINC000205774774 562875908 /nfs/dbraw/zinc/87/59/08/562875908.db2.gz CUPKWSGZEKNROE-ODZSYRHHSA-N -1 1 781.866 5.804 1 0 KKAFMM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000219059669 562877962 /nfs/dbraw/zinc/87/79/62/562877962.db2.gz XAEPMFMCFFIZDH-FUMQJTLXSA-N -1 1 666.650 5.122 1 0 in-vitro KKAFMM COc1ccccc1-n1nc2c(c1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCc1nn[n-]n1)C2=O ZINC000224075548 562880296 /nfs/dbraw/zinc/88/02/96/562880296.db2.gz LXVKCNFEVHJFNO-MUUNZHRXSA-N -1 1 590.471 6.153 1 0 KKAFMM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CC[NH2+]CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843483 562889019 /nfs/dbraw/zinc/88/90/19/562889019.db2.gz ZARCYRCSIPWCIF-INRAJTFZSA-N -1 1 822.978 5.068 1 0 KKAFMM COc1cc(CN(CC(=O)[O-])Cc2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000473149129 562901506 /nfs/dbraw/zinc/90/15/06/562901506.db2.gz HPRIUWLWOASUAA-UHFFFAOYSA-N -1 1 624.561 7.872 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc(C(F)(F)F)ccc2C(F)(F)F)cc1 ZINC000653679374 562906259 /nfs/dbraw/zinc/90/62/59/562906259.db2.gz LWANOOQLXUIBNR-UHFFFAOYSA-N -1 1 533.428 6.439 1 0 KKAFMM CN(Cc1cccc2cccnc21)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653679823 562906317 /nfs/dbraw/zinc/90/63/17/562906317.db2.gz WDPNYXUDDXRSAK-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM CN(Cc1ccnc2ccccc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653682824 562906391 /nfs/dbraw/zinc/90/63/91/562906391.db2.gz CMQRMPNDUKKYDW-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM CCCCCOc1cc([O-])c2c(=O)c(OCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653691276 562906800 /nfs/dbraw/zinc/90/68/00/562906800.db2.gz WCJSOTNEVAXCRM-NDKRRWIDSA-N -1 1 620.695 6.891 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000653701033 562907417 /nfs/dbraw/zinc/90/74/17/562907417.db2.gz GQPSVVAMVNMEAC-JOMNFKBKSA-N -1 1 570.550 5.038 1 0 KKAFMM COC(=O)[C@@H](N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)C(C)C ZINC000653710322 562908140 /nfs/dbraw/zinc/90/81/40/562908140.db2.gz VMFPTASZMSMPND-UGOHAPBYSA-N -1 1 523.478 5.519 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3cccs3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653747996 562910499 /nfs/dbraw/zinc/91/04/99/562910499.db2.gz QTUKYQAPKFQRDT-UHFFFAOYSA-N -1 1 585.085 6.355 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653754938 562910846 /nfs/dbraw/zinc/91/08/46/562910846.db2.gz YMRTUWQUOKUKQF-UHFFFAOYSA-N -1 1 585.707 5.855 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCCCC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653754910 562910874 /nfs/dbraw/zinc/91/08/74/562910874.db2.gz LJWVQRUPOYQFFI-UHFFFAOYSA-N -1 1 557.672 5.490 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2ccc[nH]2)[C@H](O)C1 ZINC000085492547 565127309 /nfs/dbraw/zinc/12/73/09/565127309.db2.gz QUQOFQHXHZVRJT-KZJQEOCHSA-N -1 1 622.871 6.246 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253697708 551089449 /nfs/dbraw/zinc/08/94/49/551089449.db2.gz CHYPABFSTPTACZ-QFZWGZQFSA-N -1 1 599.658 6.867 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253697708 551089450 /nfs/dbraw/zinc/08/94/50/551089450.db2.gz CHYPABFSTPTACZ-QFZWGZQFSA-N -1 1 599.658 6.867 1 0 KKAFMM CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000003953116 561690711 /nfs/dbraw/zinc/69/07/11/561690711.db2.gz JMWQBPRIANCZRQ-MLWJCNIFSA-N -1 1 530.621 5.029 1 0 KKAFMM CN(C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@](=O)([O-])O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000003986099 561692771 /nfs/dbraw/zinc/69/27/71/561692771.db2.gz XUJQPDQURBZEGJ-LHEWISCISA-N -1 1 670.702 7.625 1 0 in-vitro KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@H]4c4ccccc4)n3)cc2)ccc1Cl ZINC000005579508 561696821 /nfs/dbraw/zinc/69/68/21/561696821.db2.gz ZJTNBKYRMYDMIO-LMKMVOKYSA-N -1 1 572.133 6.440 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@@H]4c4ccccc4)n3)cc2)ccc1Cl ZINC000005579514 561696956 /nfs/dbraw/zinc/69/69/56/561696956.db2.gz ZJTNBKYRMYDMIO-IVCQMTBJSA-N -1 1 572.133 6.440 1 0 KKAFMM CCCCCCN(CCCCCC)C(=O)C=Cc1ccc(-c2nc[nH]c2-c2ccc(C=CC(=O)[O-])cc2)cc1 ZINC000013863073 561735009 /nfs/dbraw/zinc/73/50/09/561735009.db2.gz FTEFEBULCAAQCL-YHARCJFQSA-N -1 1 527.709 7.844 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@H]2CCC[N@@H+]2CC2CCCCC2)ccc2c1CCCC2 ZINC000014964628 561749344 /nfs/dbraw/zinc/74/93/44/561749344.db2.gz WJKUUVHLJCAMEU-XMMPIXPASA-N -1 1 539.742 5.911 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@H]2CCC[N@H+]2CC2CCCCC2)ccc2c1CCCC2 ZINC000014964628 561749345 /nfs/dbraw/zinc/74/93/45/561749345.db2.gz WJKUUVHLJCAMEU-XMMPIXPASA-N -1 1 539.742 5.911 1 0 KKAFMM COc1cc([C@H](C)C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000014973191 561751878 /nfs/dbraw/zinc/75/18/78/561751878.db2.gz ITXHLTBQNZPKSS-RBBKRZOGSA-N -1 1 560.757 5.032 1 0 KKAFMM CC[C@@H](c1cc(I)c([O-])c(I)c1)[C@H](CC)c1ccc(O)cc1 ZINC000025965192 561763044 /nfs/dbraw/zinc/76/30/44/561763044.db2.gz XSNGJBZHZLOGBN-CABCVRRESA-N -1 1 522.164 5.994 1 0 KKAFMM CC[C@H](c1cc(Br)c([O-])c(Br)c1)[C@H](CC)c1cc(Br)c(O)c(Br)c1 ZINC000025965690 561763105 /nfs/dbraw/zinc/76/31/05/561763105.db2.gz DQKVXTQTHINZKZ-VXGBXAGGSA-N -1 1 585.956 7.835 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](OCc2ccccc2-c2ccccc2)CN1C(=O)c1cccc(C(=O)c2ccccc2)c1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000025994323 561764929 /nfs/dbraw/zinc/76/49/29/561764929.db2.gz DAVJMHALHVVXBS-QBSJFJIVSA-N -1 1 721.835 7.138 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](OCc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccccc1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000025994006 561764973 /nfs/dbraw/zinc/76/49/73/561764973.db2.gz SWCLXBYKQXAJGN-JIZJIGLTSA-N -1 1 721.835 7.138 1 0 KKAFMM CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2Cc2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026376269 561782024 /nfs/dbraw/zinc/78/20/24/561782024.db2.gz DNJLUNFRGIXFIU-JGCGQSQUSA-N -1 1 652.803 6.363 1 0 KKAFMM Cn1c([C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)cc2ccccc21 ZINC000026383189 561783694 /nfs/dbraw/zinc/78/36/94/561783694.db2.gz ZBQMJMAWFWQVBB-DEOSSOPVSA-N -1 1 534.512 5.232 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1 ZINC000026482486 561791827 /nfs/dbraw/zinc/79/18/27/561791827.db2.gz WJFRXADPCMCUSX-WVXBCFDCSA-N -1 1 508.618 6.200 1 0 KKAFMM O=C([O-])CO[C@@H](CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc2ccccc21 ZINC000026654626 561808993 /nfs/dbraw/zinc/80/89/93/561808993.db2.gz FAPSJGFCKZGHJR-IGYGKHONSA-N -1 1 515.053 6.043 1 0 KKAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@](=O)([O-])Oc1ccccc1Cl ZINC000026574695 561798933 /nfs/dbraw/zinc/79/89/33/561798933.db2.gz WFSUUCMFXNYGLO-SANMLTNESA-N -1 1 578.090 6.904 1 0 KKAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@](=O)([O-])Oc1ccccc1Cl ZINC000026576464 561800357 /nfs/dbraw/zinc/80/03/57/561800357.db2.gz WFSUUCMFXNYGLO-AREMUKBSSA-N -1 1 578.090 6.904 1 0 KKAFMM Cc1ccc(C[C@H](CNC(=S)NCc2ccc([N-]S(=O)(=O)c3ccccc3)cc2)COC(=O)C(C)(C)C)cc1C ZINC000026839033 561825154 /nfs/dbraw/zinc/82/51/54/561825154.db2.gz YOZFMWWEGMPFQN-AREMUKBSSA-N -1 1 581.804 5.517 1 0 KKAFMM CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OCC)c(F)c1 ZINC000026960147 561829558 /nfs/dbraw/zinc/82/95/58/561829558.db2.gz XZPNZRRCWPOWET-ZPJFYFFZSA-N -1 1 592.730 5.026 1 0 KKAFMM Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@@H]3CCC[C@H](C[N-]C(=O)C(F)(F)F)C3)o1)C(C)(C)CCC2(C)C ZINC000027094192 561837706 /nfs/dbraw/zinc/83/77/06/561837706.db2.gz IVJALXBXDAWLCM-RTWAWAEBSA-N -1 1 546.674 6.743 1 0 KKAFMM Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(C[N-]C(=O)C(F)(F)F)CC3)o1)C(C)(C)CCC2(C)C ZINC000027097332 561838116 /nfs/dbraw/zinc/83/81/16/561838116.db2.gz ZJWDXQCLOHFJQI-UHFFFAOYSA-N -1 1 546.674 6.743 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(c2ccccc2)c2ccccc2)cc1 ZINC000027198386 561844659 /nfs/dbraw/zinc/84/46/59/561844659.db2.gz XNUQKPOLJGKCNN-SJZCYFJVSA-N -1 1 578.665 5.214 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000027182862 561842037 /nfs/dbraw/zinc/84/20/37/561842037.db2.gz KDBAWDLTLXRONJ-KPURRNSFSA-N -1 1 560.691 6.477 1 0 KKAFMM CCCc1cccc(CCC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000027194349 561844065 /nfs/dbraw/zinc/84/40/65/561844065.db2.gz UJPMGYUNKDMJEA-FUKIBTTHSA-N -1 1 558.675 5.809 1 0 KKAFMM CC(C)(C)OC(=O)N[C@H](Cc1cnc[nH]1)C(=O)Nc1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000027517863 561861623 /nfs/dbraw/zinc/86/16/23/561861623.db2.gz DSHYGKAKVRNSRB-RSXGOPAZSA-N -1 1 576.694 5.344 1 0 KKAFMM O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC[P@@](=O)([O-])O ZINC000027558053 561870027 /nfs/dbraw/zinc/87/00/27/561870027.db2.gz GROHVXRLVZHFFW-MHZLTWQESA-N -1 1 528.545 5.248 1 0 KKAFMM O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]CP(=O)([O-])[O-] ZINC000027558053 561870029 /nfs/dbraw/zinc/87/00/29/561870029.db2.gz GROHVXRLVZHFFW-MHZLTWQESA-N -1 1 528.545 5.248 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000028525844 561931755 /nfs/dbraw/zinc/93/17/55/561931755.db2.gz BBEVWACOHXBZRJ-UHFFFAOYSA-N -1 1 599.658 5.836 1 0 KKAFMM COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(OCc3ccccc3)c2)cc1 ZINC000028604254 561940625 /nfs/dbraw/zinc/94/06/25/561940625.db2.gz NOHBJOKDBWLNOZ-UHFFFAOYSA-N -1 1 595.471 5.868 1 0 KKAFMM CC(C)(C)c1ccc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1OC[C@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000028635702 561941131 /nfs/dbraw/zinc/94/11/31/561941131.db2.gz XKWSVDBYEJJHPM-HSZRJFAPSA-N -1 1 706.024 8.414 1 0 KKAFMM CCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)[O-])CC2)c2ccccc21 ZINC000028636675 561941465 /nfs/dbraw/zinc/94/14/65/561941465.db2.gz FAWAGJVGOIPRSX-UHFFFAOYSA-N -1 1 594.344 6.159 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4n(n3)S(=O)(=O)c3ccccc3N4c3ccccc3)cc2)cc1 ZINC000028948682 561980430 /nfs/dbraw/zinc/98/04/30/561980430.db2.gz ZTAVOZXOBXZWKQ-UHFFFAOYSA-N -1 1 543.630 5.075 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2cccc(O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037720 561988681 /nfs/dbraw/zinc/98/86/81/561988681.db2.gz LAGMRFZEFTXAGD-KAYWLYCHSA-N -1 1 628.694 5.707 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037744 561988734 /nfs/dbraw/zinc/98/87/34/561988734.db2.gz HLYOYBVEFIOLMM-KAYWLYCHSA-N -1 1 594.705 5.862 1 0 KKAFMM CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCCCC(=O)[O-])c1 ZINC000029038834 561989372 /nfs/dbraw/zinc/98/93/72/561989372.db2.gz RUBGVYPHZJSWTD-UHFFFAOYSA-N -1 1 545.708 5.146 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1 ZINC000034060233 562038266 /nfs/dbraw/zinc/03/82/66/562038266.db2.gz ZFUMXBYGBAFQDS-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1 ZINC000034060233 562038267 /nfs/dbraw/zinc/03/82/67/562038267.db2.gz ZFUMXBYGBAFQDS-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM CCCCN(Cc1cc(Cl)c(OC)c(Cl)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946802 562044053 /nfs/dbraw/zinc/04/40/53/562044053.db2.gz SOBZXBIGGHGORD-UHFFFAOYSA-N -1 1 504.298 7.121 1 0 KKAFMM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088611 562046349 /nfs/dbraw/zinc/04/63/49/562046349.db2.gz AWCLHLGSQOIWDA-VSGBNLITSA-N -1 1 621.140 5.036 1 0 KKAFMM CC(C)(C)c1cccc2nc([C@@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c21 ZINC000036748836 562061115 /nfs/dbraw/zinc/06/11/15/562061115.db2.gz WFKUERJADOZONT-LOYHVIPDSA-N -1 1 642.803 6.521 1 0 KKAFMM COc1ccc([C@@H]2c3c(ccc4ccccc43)Oc3nc(CCCc4ccccc4)[n-]c(=O)c32)cc1OC ZINC000038142902 562063557 /nfs/dbraw/zinc/06/35/57/562063557.db2.gz JUQVBCICXHPMGN-MUUNZHRXSA-N -1 1 504.586 6.402 1 0 KKAFMM CC(C)=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000038270559 562070814 /nfs/dbraw/zinc/07/08/14/562070814.db2.gz IUJIJQODANUBFH-WZMUHWBOSA-N -1 1 507.652 6.443 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12 ZINC000039274991 562072988 /nfs/dbraw/zinc/07/29/88/562072988.db2.gz KLPFPTSVYVEKOL-UHFFFAOYSA-N -1 1 617.772 6.056 1 0 in-vitro KKAFMM O=C(Nc1nnn[n-]1)c1ccc(CN(c2nc(-c3ccccc3)cs2)c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 ZINC000042804374 562088726 /nfs/dbraw/zinc/08/87/26/562088726.db2.gz RFUJVVZCTSUHLM-UHFFFAOYSA-N -1 1 614.518 8.013 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(CN(c2nc(-c3ccccc3)cs2)c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 ZINC000042804374 562088728 /nfs/dbraw/zinc/08/87/28/562088728.db2.gz RFUJVVZCTSUHLM-UHFFFAOYSA-N -1 1 614.518 8.013 1 0 KKAFMM CCc1cc2c([nH]1)CCc1c(CCc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc(O)cc5)oc34)cccc1-2 ZINC000103533206 560050898 /nfs/dbraw/zinc/05/08/98/560050898.db2.gz ZEONGJMDOAOEKU-UHFFFAOYSA-N -1 1 580.657 5.868 1 0 biogenic,in-vitro KKAFMM O=C(c1c(-c2ccc(O)cc2)oc2c1c([O-])cc1c2C(=O)C[C@@H](c2ccc(O)cc2)O1)c1ccc(O)cc1O ZINC000085762853 560066834 /nfs/dbraw/zinc/06/68/34/560066834.db2.gz VYUVLJWXZLJZFE-QHCPKHFHSA-N -1 1 524.481 5.565 1 0 biogenic,in-vitro KKAFMM C=C/C(=C\C)O[C@H](C=C(C)C)c1c(-c2ccc(OC)cc2)oc2c3c(cc([O-])c2c1=O)OC(C)(C)C=C3 ZINC000034602748 560086915 /nfs/dbraw/zinc/08/69/15/560086915.db2.gz AWRBKJWQZPOTFN-OXTYKBQQSA-N -1 1 500.591 7.472 1 0 biogenic,in-vitro KKAFMM C=C/C(=C\C)O[C@H](C=C(C)C)c1c([O-])c2c(=O)cc3c(c-2oc1-c1ccc(OC)cc1)C=CC(C)(C)O3 ZINC000034602748 560086918 /nfs/dbraw/zinc/08/69/18/560086918.db2.gz AWRBKJWQZPOTFN-OXTYKBQQSA-N -1 1 500.591 7.472 1 0 biogenic,in-vitro KKAFMM COc1cc(OC)c2cc3c(c(-c4ccc5cc6c(c([O-])c5c4O)C(=O)C[C@@](C)(O)C6)c2c1)C[C@H](C)O[C@H]3C ZINC000000899599 560179447 /nfs/dbraw/zinc/17/94/47/560179447.db2.gz XFQXBYAOHZIDSQ-QYCFERPMSA-N -1 1 528.601 5.991 1 0 in-vitro KKAFMM O=C([O-])CCN1CCc2c(c3ccccc3n2Cc2cccc(OCc3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043065492 562645385 /nfs/dbraw/zinc/64/53/85/562645385.db2.gz UGFDLXGVQIZUGJ-UHFFFAOYSA-N -1 1 526.036 6.303 1 0 KKAFMM Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1 ZINC000043171688 562646557 /nfs/dbraw/zinc/64/65/57/562646557.db2.gz RJFWKMUAMBANKC-MHZLTWQESA-N -1 1 514.670 5.069 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000043196246 562646785 /nfs/dbraw/zinc/64/67/85/562646785.db2.gz UIZSEGRNMFTFEN-RUZDIDTESA-N -1 1 604.544 5.349 1 0 KKAFMM CC(C)c1cc(Oc2c(I)cc(OC[P@](=O)([O-])O)cc2I)ccc1O ZINC000044361285 562655703 /nfs/dbraw/zinc/65/57/03/562655703.db2.gz RDLLRWXCZWZHEC-UHFFFAOYSA-N -1 1 590.088 5.031 1 0 KKAFMM Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(Br)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000045351858 562661747 /nfs/dbraw/zinc/66/17/47/562661747.db2.gz YPGBBRAPZOBWGF-UHFFFAOYSA-N -1 1 513.244 5.469 1 0 KKAFMM COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)sc2n1 ZINC000049695099 562670162 /nfs/dbraw/zinc/67/01/62/562670162.db2.gz JBPRBDOCDYFVCJ-QFIPXVFZSA-N -1 1 536.679 5.803 1 0 KKAFMM COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)sc2n1 ZINC000049695101 562670173 /nfs/dbraw/zinc/67/01/73/562670173.db2.gz JBPRBDOCDYFVCJ-JOCHJYFZSA-N -1 1 536.679 5.803 1 0 KKAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)C=Cc2ccc(Cl)cc2)ccc1O ZINC000049757272 562675805 /nfs/dbraw/zinc/67/58/05/562675805.db2.gz NIYHQUIWIATXSH-MTVXKIMJSA-N -1 1 647.032 5.280 1 0 KKAFMM O=C(Nc1ccccc1)N(CC1=C[C@@](Cc2ccccc2)([N-]C(=O)C(Cl)(Cl)Cl)CC1)c1cccc(OCCN2CCOCC2)c1 ZINC000049778327 562681184 /nfs/dbraw/zinc/68/11/84/562681184.db2.gz DPBURRXPRULCQN-MGBGTMOVSA-N -1 1 672.053 6.624 1 0 KKAFMM CC1(C)C[C@H](NC(=O)CC([O-])(C(F)(F)F)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1 ZINC000049802255 562685586 /nfs/dbraw/zinc/68/55/86/562685586.db2.gz OYKSVNSOTXGKJN-FQEVSTJZSA-N -1 1 641.823 8.340 1 0 KKAFMM O=S(=O)([N-]c1ccc2c(c1)Cc1cc(NS(=O)(=O)c3cccc(Br)c3)ccc1-2)c1cccc(Br)c1 ZINC000049872334 562689945 /nfs/dbraw/zinc/68/99/45/562689945.db2.gz FKXGJVSVJAUPEU-UHFFFAOYSA-N -1 1 634.371 6.384 1 0 KKAFMM Cc1cc(=O)n(-c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)[n-]1 ZINC000058603199 562700888 /nfs/dbraw/zinc/70/08/88/562700888.db2.gz WDXPXCNLGDABKZ-UHFFFAOYSA-N -1 1 552.226 5.690 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc([O-])c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1C(C)=O ZINC000064521423 562706592 /nfs/dbraw/zinc/70/65/92/562706592.db2.gz PSWSTXGMIVXLSF-UBKHCGOPSA-N -1 1 576.862 11.060 1 0 KKAFMM C[C@H](c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)n1)c1ccc(Cl)cc1 ZINC000066100074 562711186 /nfs/dbraw/zinc/71/11/86/562711186.db2.gz LOWIAACKVUYBBV-INIZCTEOSA-N -1 1 567.959 6.068 1 0 KKAFMM C[C@H](c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)n1)c1ccc(Cl)cc1 ZINC000066100074 562711187 /nfs/dbraw/zinc/71/11/87/562711187.db2.gz LOWIAACKVUYBBV-INIZCTEOSA-N -1 1 567.959 6.068 1 0 KKAFMM CCc1oc2cc(O)c(Br)cc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000071318761 562718649 /nfs/dbraw/zinc/71/86/49/562718649.db2.gz PWXOHBHYWAQZIE-UHFFFAOYSA-N -1 1 518.983 5.925 1 0 KKAFMM CN1CC[C@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccccn2)c3C2CCCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000071341142 562719889 /nfs/dbraw/zinc/71/98/89/562719889.db2.gz CTDKNICFSSBXEM-KSSBTCCXSA-N -1 1 605.739 5.829 1 0 KKAFMM C[C@H](c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)cc1 ZINC000072123766 562724964 /nfs/dbraw/zinc/72/49/64/562724964.db2.gz HRWAXAAOUGKTAB-FQEVSTJZSA-N -1 1 644.057 7.735 1 0 KKAFMM C[C@H](c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)cc1 ZINC000072123766 562724965 /nfs/dbraw/zinc/72/49/65/562724965.db2.gz HRWAXAAOUGKTAB-FQEVSTJZSA-N -1 1 644.057 7.735 1 0 KKAFMM CC(C)=CCC/C(C)=C/COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2c(C/C=C(\C)CCC=C(C)C)c1OC/C=C(\C)CCC=C(C)C ZINC000072129934 562726622 /nfs/dbraw/zinc/72/66/22/562726622.db2.gz AKRUBPNAGFPFMZ-SIJAYTPOSA-N -1 1 678.954 12.544 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000073139883 562733564 /nfs/dbraw/zinc/73/35/64/562733564.db2.gz FUIJBKHVFIBTKM-UHFFFAOYSA-N -1 1 535.818 7.519 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000073140219 562733583 /nfs/dbraw/zinc/73/35/83/562733583.db2.gz UUIFTVPJXMQLLR-UHFFFAOYSA-N -1 1 569.370 7.885 1 0 KKAFMM CC(C)c1nnc2ccc(Sc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(Cl)c([O-])c3)cn21 ZINC000073223236 562736451 /nfs/dbraw/zinc/73/64/51/562736451.db2.gz RNQGTJSGIUOXSP-UHFFFAOYSA-N -1 1 590.153 7.168 1 0 KKAFMM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000082158483 562741120 /nfs/dbraw/zinc/74/11/20/562741120.db2.gz TXUOHRIWXDQNGI-UHFFFAOYSA-N -1 1 547.029 5.099 1 0 KKAFMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1 ZINC000084615246 562744416 /nfs/dbraw/zinc/74/44/16/562744416.db2.gz XDDLWPYEPRDQSO-UHFFFAOYSA-N -1 1 502.493 6.154 1 0 KKAFMM Nc1nc(-c2ccc(Br)cc2)cc(-c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2[O-])n1 ZINC000084672362 562748768 /nfs/dbraw/zinc/74/87/68/562748768.db2.gz JEDMRWBEMGIGCR-UHFFFAOYSA-N -1 1 608.294 5.842 1 0 KKAFMM CC[C@H](c1cc(I)c([O-])c(I)c1)[C@H](CC)c1cc(I)c(O)c(I)c1 ZINC000095535852 562753868 /nfs/dbraw/zinc/75/38/68/562753868.db2.gz HOKKKDLMPLLHOL-VXGBXAGGSA-N -1 1 773.956 7.204 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536706 562754025 /nfs/dbraw/zinc/75/40/25/562754025.db2.gz DRQHEEXWOUGFAE-JYBRNLSSSA-N -1 1 774.779 6.405 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](OCc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000095546424 562758453 /nfs/dbraw/zinc/75/84/53/562758453.db2.gz XIFSVBFIGYYBRP-YWQLYGLQSA-N -1 1 739.825 7.278 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)CCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000095550222 562760025 /nfs/dbraw/zinc/76/00/25/562760025.db2.gz POBOHZCDKWMMOO-VGNZMWFESA-N -1 1 807.048 7.186 1 0 KKAFMM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)OCCCC[C@@H](C)O2 ZINC000095568335 562766538 /nfs/dbraw/zinc/76/65/38/562766538.db2.gz UDNMVFFCDRYNMO-DEMOTUPJSA-N -1 1 790.984 5.854 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccc(F)cn2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095571702 562769222 /nfs/dbraw/zinc/76/92/22/562769222.db2.gz DQRYCLTYGSAKID-QHFHFLNUSA-N -1 1 609.702 5.578 1 0 KKAFMM Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)cn1 ZINC000095572923 562769538 /nfs/dbraw/zinc/76/95/38/562769538.db2.gz DZUUAGRAWTUDGI-YHNZGHQASA-N -1 1 605.739 5.747 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2csc(-c4ccccc4)n2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095573264 562769625 /nfs/dbraw/zinc/76/96/25/562769625.db2.gz ZLPQBXNPPSMBHW-NROLHNTRSA-N -1 1 673.839 7.167 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(Br)ccc3[O-])[C@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 ZINC000095578424 562771236 /nfs/dbraw/zinc/77/12/36/562771236.db2.gz DBDRBYXXQIPHKK-NDEPHWFRSA-N -1 1 557.444 6.734 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccncc2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095578494 562771239 /nfs/dbraw/zinc/77/12/39/562771239.db2.gz OGURUXYKEOMFHB-AJPIAVEZSA-N -1 1 591.712 5.439 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599592 562778169 /nfs/dbraw/zinc/77/81/69/562778169.db2.gz FFJPSURNVMPYDI-GZZJDKGESA-N -1 1 719.276 6.239 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095601306 562779510 /nfs/dbraw/zinc/77/95/10/562779510.db2.gz NUAKBWXMSMHBBB-WTRZPYMOSA-N -1 1 707.334 5.910 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095601278 562779514 /nfs/dbraw/zinc/77/95/14/562779514.db2.gz UNHQPQAZOJFQIT-OEDABOJWSA-N -1 1 756.771 5.910 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@H](Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000095611093 562784795 /nfs/dbraw/zinc/78/47/95/562784795.db2.gz PFVKUKWMVXMJNL-GSRHYOMDSA-N -1 1 780.944 7.440 1 0 KKAFMM O=C([O-])c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1 ZINC000096285361 562795526 /nfs/dbraw/zinc/79/55/26/562795526.db2.gz QKHYIMUJIVRLOX-YTTGMZPUSA-N -1 1 553.703 6.953 1 0 KKAFMM CCc1nc(Oc2ccc(C(=O)[O-])cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1 ZINC000096285391 562795605 /nfs/dbraw/zinc/79/56/05/562795605.db2.gz FJAGYOZYOQUDEQ-HKBQPEDESA-N -1 1 584.717 5.757 1 0 KKAFMM O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000096939212 562804676 /nfs/dbraw/zinc/80/46/76/562804676.db2.gz ZOOITGLKRZNSBM-UHFFFAOYSA-N -1 1 584.385 8.277 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@@H](c1cccc([N-]S(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044651 562806371 /nfs/dbraw/zinc/80/63/71/562806371.db2.gz JTRAHTOCFOHECC-HHHXNRCGSA-N -1 1 520.651 5.767 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258654 562810083 /nfs/dbraw/zinc/81/00/83/562810083.db2.gz VFFLYJLYWKMAOD-NDEPHWFRSA-N -1 1 519.663 6.372 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@@H](c3c(C)[n-][nH]c3=O)c3c4cc(C)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103154661 562814547 /nfs/dbraw/zinc/81/45/47/562814547.db2.gz LTTPABZYUPJTFW-NYDCQLBNSA-N -1 1 538.651 7.554 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@@H](c3c(C)[n-][nH]c3=O)c3c4cc(Cl)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103163053 562814597 /nfs/dbraw/zinc/81/45/97/562814597.db2.gz JCZGNBXWBWAIFS-MVSFAKPFSA-N -1 1 559.069 7.899 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103163061 562814608 /nfs/dbraw/zinc/81/46/08/562814608.db2.gz MARQXRRFXWDEPF-OFSOJUDTSA-N -1 1 529.043 7.890 1 0 KKAFMM O=S(=O)([N-]c1ccc(Cl)nn1)c1ccc(NCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000103276506 562823198 /nfs/dbraw/zinc/82/31/98/562823198.db2.gz KDVNWGCDXNWZLT-SSEXGKCCSA-N -1 1 611.599 5.793 1 0 KKAFMM CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@H](O)C(C)(C)c1cc([O-])c(CCO)c(=O)o1)CO ZINC000103288330 562823927 /nfs/dbraw/zinc/82/39/27/562823927.db2.gz FFTOWXZOJFEINY-MVPUPDNKSA-N -1 1 504.708 5.573 1 0 KKAFMM CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(S(=O)(=O)[N-]C(F)(F)F)cc1 ZINC000103296935 562824585 /nfs/dbraw/zinc/82/45/85/562824585.db2.gz BPICHWHEATXJIM-QJOMJCCJSA-N -1 1 583.677 5.277 1 0 KKAFMM CN(C)Cc1ccc(Nc2c3cc(-c4cc(Cl)c([O-])c(Cl)c4)ccc3ncc2S(C)(=O)=O)cc1 ZINC000114035059 562826957 /nfs/dbraw/zinc/82/69/57/562826957.db2.gz DUQDUIGEUPGYQY-UHFFFAOYSA-N -1 1 516.450 6.123 1 0 KKAFMM CC(=O)c1cnc2ccc(-c3cc(Cl)c([O-])c(Cl)c3)cc2c1Nc1ccc(CN2CCN(C)CC2)cc1 ZINC000114037811 562827240 /nfs/dbraw/zinc/82/72/40/562827240.db2.gz MCXCGUUJSUETLW-UHFFFAOYSA-N -1 1 535.475 6.608 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(C(C)C)cc2)C1=O ZINC000114058299 562827416 /nfs/dbraw/zinc/82/74/16/562827416.db2.gz CQYKJVUODCCUQT-SANMLTNESA-N -1 1 588.589 6.701 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](CC)(c2ccc3c(c2)OCCO3)C1=O ZINC000114049696 562827418 /nfs/dbraw/zinc/82/74/18/562827418.db2.gz ZVBBQBPDJQNSCO-AREMUKBSSA-N -1 1 618.571 5.739 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccccc2OC)C1=O ZINC000114058590 562827446 /nfs/dbraw/zinc/82/74/46/562827446.db2.gz BBPQPDJLJSYDRC-XMMPIXPASA-N -1 1 576.534 5.586 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000114058635 562827509 /nfs/dbraw/zinc/82/75/09/562827509.db2.gz RKVUYLWNCWZIKP-XMMPIXPASA-N -1 1 590.517 5.306 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccccc2)C1=O ZINC000114058665 562827511 /nfs/dbraw/zinc/82/75/11/562827511.db2.gz HVYCXKDTGCMRAO-QHCPKHFHSA-N -1 1 546.508 5.578 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cn(-c5ccc6ccccc6c5)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 ZINC000144599221 562836478 /nfs/dbraw/zinc/83/64/78/562836478.db2.gz FIIBNYVVULXMOM-UHFFFAOYSA-N -1 1 612.608 6.799 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCCCC2 ZINC000146698737 562838757 /nfs/dbraw/zinc/83/87/57/562838757.db2.gz OUDFNHMFVLVOMJ-XMMPIXPASA-N -1 1 596.563 6.296 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000147372271 562839337 /nfs/dbraw/zinc/83/93/37/562839337.db2.gz ZMYPBFYALCUUCY-YUDZBJCPSA-N -1 1 601.771 6.400 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537527 562844026 /nfs/dbraw/zinc/84/40/26/562844026.db2.gz XDGDPJLHUMZQBN-OMGNGIFRSA-N -1 1 884.505 8.402 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000150538158 562844054 /nfs/dbraw/zinc/84/40/54/562844054.db2.gz AFIPPTVZZVNDIJ-DXCNDIKUSA-N -1 1 722.326 5.257 1 0 KKAFMM CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])cc1F ZINC000163718986 562849416 /nfs/dbraw/zinc/84/94/16/562849416.db2.gz CMJXJCGTPSKCLA-UHFFFAOYSA-N -1 1 669.804 6.330 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1 ZINC000164849922 562849779 /nfs/dbraw/zinc/84/97/79/562849779.db2.gz CINWDGRLSZBYBJ-PMERELPUSA-N -1 1 682.614 6.886 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1 ZINC000164845073 562849799 /nfs/dbraw/zinc/84/97/99/562849799.db2.gz QHZVQRNIGBTKBS-HKBQPEDESA-N -1 1 682.658 7.549 1 0 KKAFMM CCOc1ccc(Cn2c(=S)[n-]c(=O)c(Cc3c(Cc4ccccc4)ccc4ccccc43)c2-c2ccccc2)cc1 ZINC000169321922 562856766 /nfs/dbraw/zinc/85/67/66/562856766.db2.gz RKFDCZXXPSGURY-UHFFFAOYSA-N -1 1 568.742 8.355 1 0 KKAFMM CCCOc1ccc(Cn2c(=S)[n-]c(=O)c(Cc3c(Cc4ccccc4)ccc4ccccc43)c2-c2ccccc2)cc1 ZINC000169321925 562856779 /nfs/dbraw/zinc/85/67/79/562856779.db2.gz BPRPFOHKRUKKEQ-UHFFFAOYSA-N -1 1 582.769 8.745 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2-c2cc3cc(F)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169323481 562857051 /nfs/dbraw/zinc/85/70/51/562857051.db2.gz NZVNRYAESYFEHX-UHFFFAOYSA-N -1 1 552.624 6.241 1 0 KKAFMM O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2s1)c1ccc2ccccc2c1 ZINC000169326358 562857786 /nfs/dbraw/zinc/85/77/86/562857786.db2.gz ZAHFVZJLDHFICN-UHFFFAOYSA-N -1 1 574.627 7.124 1 0 KKAFMM Cc1c(C)c2c(c(C)c1CCCCCCNC(=O)OCc1ccccc1)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000169331811 562859056 /nfs/dbraw/zinc/85/90/56/562859056.db2.gz FVLRZXZIOCHORS-VSMIVIHISA-N -1 1 656.845 8.128 1 0 KKAFMM CCn1c(CCCc2ccc(-c3cccc([N-]S(=O)(=O)c4ccccc4)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000169343881 562861273 /nfs/dbraw/zinc/86/12/73/562861273.db2.gz ZYAPXPBOUNZXIZ-UHFFFAOYSA-N -1 1 608.808 7.054 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1C1CCCCC1)c1ccc(Br)cc1 ZINC000169694851 562865639 /nfs/dbraw/zinc/86/56/39/562865639.db2.gz LGLKQEOSBZQPJD-XZOQPEGZSA-N -1 1 507.384 5.468 1 0 KKAFMM O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@H](C2CCCCC2)C1=C([O-])c1ccc(OC(F)(F)F)cc1 ZINC000169694866 562865712 /nfs/dbraw/zinc/86/57/12/562865712.db2.gz AEJNJJVEZMZWMV-DHIUTWEWSA-N -1 1 512.484 5.604 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1C1CCCCC1)c1ccc(OC(F)(F)F)cc1 ZINC000169694866 562865713 /nfs/dbraw/zinc/86/57/13/562865713.db2.gz AEJNJJVEZMZWMV-DHIUTWEWSA-N -1 1 512.484 5.604 1 0 KKAFMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695135 562865746 /nfs/dbraw/zinc/86/57/46/562865746.db2.gz VCQDQFUCJBXYPR-RPBOFIJWSA-N -1 1 561.388 5.277 1 0 KKAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695135 562865747 /nfs/dbraw/zinc/86/57/47/562865747.db2.gz VCQDQFUCJBXYPR-RPBOFIJWSA-N -1 1 561.388 5.277 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695839 562865818 /nfs/dbraw/zinc/86/58/18/562865818.db2.gz DZRXXQCKCNGFIH-VXKWHMMOSA-N -1 1 501.526 6.120 1 0 KKAFMM CC(C)CC(=O)C1=C([O-])C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OC(F)(F)F ZINC000169695823 562865822 /nfs/dbraw/zinc/86/58/22/562865822.db2.gz WSHDHVOHIMZCSW-DHIUTWEWSA-N -1 1 501.526 6.202 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169695795 562865828 /nfs/dbraw/zinc/86/58/28/562865828.db2.gz AGQIFRRDOLHEFN-FGZHOGPDSA-N -1 1 501.526 6.120 1 0 KKAFMM CC(C)C[C@@]1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000169700285 562867686 /nfs/dbraw/zinc/86/76/86/562867686.db2.gz AMJNDQMIEUBXLA-HLADLETHSA-N -1 1 598.579 6.398 1 0 KKAFMM CC(=O)c1cnc2cc(C)c(-c3cc(Cl)c([O-])c(Cl)c3)cc2c1Nc1ccc(N2CCN(C)CC2)nc1 ZINC000203988606 562874298 /nfs/dbraw/zinc/87/42/98/562874298.db2.gz ACOKRCBMSBHNLP-UHFFFAOYSA-N -1 1 536.463 6.316 1 0 KKAFMM CO[C@@]1(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(=O)c2c(O)cc(C)c3c([O-])c(C)c(O)c(c32)C1=O ZINC000299828035 562884273 /nfs/dbraw/zinc/88/42/73/562884273.db2.gz GQARNKWPEKMBHX-MTXKEFDESA-N -1 1 540.653 5.313 1 0 KKAFMM O=C1CS[C@H](c2ccccc2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299832138 562885784 /nfs/dbraw/zinc/88/57/84/562885784.db2.gz RZGHJTZDLCYUBD-HSZRJFAPSA-N -1 1 528.490 6.492 1 0 KKAFMM O=C1CS[C@H](c2ccncc2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299832205 562885813 /nfs/dbraw/zinc/88/58/13/562885813.db2.gz SNTYVBIXAYIDNU-JOCHJYFZSA-N -1 1 529.478 5.887 1 0 KKAFMM COc1c([O-])c2c(C)cc(O)c3c2c(c1O)C(=O)[C@@](C)(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C3=O ZINC000299840990 562888688 /nfs/dbraw/zinc/88/86/88/562888688.db2.gz XFJLLRGDDBWUKY-PMSZGIBZSA-N -1 1 540.653 5.634 1 0 KKAFMM Cc1cc2ccc(F)cc2nc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653664885 562905947 /nfs/dbraw/zinc/90/59/47/562905947.db2.gz IDGBYHLKGFLWNN-MUUNZHRXSA-N -1 1 505.549 6.490 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653685366 562906436 /nfs/dbraw/zinc/90/64/36/562906436.db2.gz NQONOXVHKBUDCJ-WJOKGBTCSA-N -1 1 606.704 5.676 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653691248 562906717 /nfs/dbraw/zinc/90/67/17/562906717.db2.gz PDTFVEVNPHTRLA-HJIQQCSTSA-N -1 1 648.749 7.671 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3cc(OC)ccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653697647 562907083 /nfs/dbraw/zinc/90/70/83/562907083.db2.gz FOGGUCJFKCJKDQ-UHFFFAOYSA-N -1 1 658.763 5.768 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3cc(OC)ccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653697647 562907084 /nfs/dbraw/zinc/90/70/84/562907084.db2.gz FOGGUCJFKCJKDQ-UHFFFAOYSA-N -1 1 658.763 5.768 1 0 KKAFMM CCCCOc1cc([O-])c2c(=O)c(OCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653701035 562907437 /nfs/dbraw/zinc/90/74/37/562907437.db2.gz GSMSNEOZIULMAW-GRKNLSHJSA-N -1 1 592.641 6.111 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000653710287 562908115 /nfs/dbraw/zinc/90/81/15/562908115.db2.gz OQXQVCSKNJKVTL-FJGTVTJGSA-N -1 1 571.522 6.105 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653714289 562908401 /nfs/dbraw/zinc/90/84/01/562908401.db2.gz VDQVKSHPXITIDR-UHFFFAOYSA-N -1 1 628.737 5.759 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653714289 562908402 /nfs/dbraw/zinc/90/84/02/562908402.db2.gz VDQVKSHPXITIDR-UHFFFAOYSA-N -1 1 628.737 5.759 1 0 KKAFMM COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(F)(F)F)c([O-])cc3O)cc2)cc1 ZINC000653756242 562911011 /nfs/dbraw/zinc/91/10/11/562911011.db2.gz VRIUJSRPMPNMSV-UHFFFAOYSA-N -1 1 564.560 6.244 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)[C@@H]2C=C[C@H]3[C@@H](Cc4ccnc(N)c4)C[C@@H](Cc4ccc[nH]4)[C@@]3(O)C2)[C@H](O)C1 ZINC000085492484 565127352 /nfs/dbraw/zinc/12/73/52/565127352.db2.gz LBLSJISGWVUOAG-RPUMIODGSA-N -1 1 646.893 6.268 1 0 biogenic,in-vitro KKAFMM COc1c([O-])c([C@H](CCC(C)C)Cc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO ZINC000103533184 565194585 /nfs/dbraw/zinc/19/45/85/565194585.db2.gz KGZCQUAWBXTMMO-RUZDIDTESA-N -1 1 620.722 7.824 1 0 biogenic,in-vitro KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2[C@H](O)c2ccc[nH]2)[C@H](O)C1 ZINC000085492464 291930321 /nfs/dbraw/zinc/93/03/21/291930321.db2.gz OXGOPPDMKVTQGD-PZSFZQKLSA-N -1 1 638.870 5.737 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCOc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000261187013 551089343 /nfs/dbraw/zinc/08/93/43/551089343.db2.gz XTOBAVZIBVVXLS-LEDOBFOHSA-N -1 1 601.630 6.313 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCOc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000261187013 551089344 /nfs/dbraw/zinc/08/93/44/551089344.db2.gz XTOBAVZIBVVXLS-LEDOBFOHSA-N -1 1 601.630 6.313 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000150548735 551090774 /nfs/dbraw/zinc/09/07/74/551090774.db2.gz VIJRPPVGXZJVDJ-JYUHDHNASA-N -1 1 634.541 5.732 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000150548735 551090777 /nfs/dbraw/zinc/09/07/77/551090777.db2.gz VIJRPPVGXZJVDJ-JYUHDHNASA-N -1 1 634.541 5.732 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1 ZINC000003963178 551090823 /nfs/dbraw/zinc/09/08/23/551090823.db2.gz WQWMRDGYOCXAEA-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1 ZINC000003963178 551090824 /nfs/dbraw/zinc/09/08/24/551090824.db2.gz WQWMRDGYOCXAEA-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM O=C(Nc1cc(Cl)c(Cl)cc1NC(=O)c1cccc(-c2ccccc2)c1O)c1cccc(-c2ccccc2)c1[O-] ZINC000002009013 561680535 /nfs/dbraw/zinc/68/05/35/561680535.db2.gz KWGQGSAFGFSQSG-UHFFFAOYSA-N -1 1 569.444 8.243 1 0 KKAFMM CC(C)C[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943453 561741738 /nfs/dbraw/zinc/74/17/38/561741738.db2.gz NFHZJXYEEPTVBN-RUZDIDTESA-N -1 1 546.689 6.531 1 0 KKAFMM O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000014955267 561747387 /nfs/dbraw/zinc/74/73/87/561747387.db2.gz FHGPNSZZDVEKMB-UNMCSNQZSA-N -1 1 571.606 5.478 1 0 KKAFMM COc1cc([C@H](C)C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000014973183 561751870 /nfs/dbraw/zinc/75/18/70/561751870.db2.gz ITXHLTBQNZPKSS-UNMCSNQZSA-N -1 1 560.757 5.032 1 0 KKAFMM COc1cc([C@@H](C)C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000014973187 561751895 /nfs/dbraw/zinc/75/18/95/561751895.db2.gz ITXHLTBQNZPKSS-IFMALSPDSA-N -1 1 560.757 5.032 1 0 KKAFMM CC[C@@H](c1ccc(O)c(I)c1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965174 561763032 /nfs/dbraw/zinc/76/30/32/561763032.db2.gz UJNOMSBKKJBHLS-QWHCGFSZSA-N -1 1 648.060 6.599 1 0 KKAFMM CC[C@H](c1ccc(O)c(I)c1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965169 561763047 /nfs/dbraw/zinc/76/30/47/561763047.db2.gz UJNOMSBKKJBHLS-CHWSQXEVSA-N -1 1 648.060 6.599 1 0 KKAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(N)n(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cc2)cc1 ZINC000026386587 561784610 /nfs/dbraw/zinc/78/46/10/561784610.db2.gz HPZYEBZKBSAFGC-UHFFFAOYSA-N -1 1 556.488 5.969 1 0 KKAFMM O=C([O-])CO[C@@H](CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc2ccccc21 ZINC000026654617 561809023 /nfs/dbraw/zinc/80/90/23/561809023.db2.gz FAPSJGFCKZGHJR-SMCANUKXSA-N -1 1 515.053 6.043 1 0 KKAFMM N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@](=O)([O-])Oc1ccccc1Cl ZINC000026577040 561800939 /nfs/dbraw/zinc/80/09/39/561800939.db2.gz YTPXBTPVDSLXFC-QWOOXDRHSA-N -1 1 725.267 7.632 1 0 KKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(OCc3nc4cccnc4n3Cc3ccc(-c4ccccc4)cc3)cc2)S1 ZINC000026824290 561821729 /nfs/dbraw/zinc/82/17/29/561821729.db2.gz ZCMCAEBEAGDPIZ-AREMUKBSSA-N -1 1 520.614 5.620 1 0 KKAFMM CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026674750 561813562 /nfs/dbraw/zinc/81/35/62/561813562.db2.gz LJZUIVDUKOZJED-YUDQIZAISA-N -1 1 598.677 5.935 1 0 KKAFMM CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026734203 561817125 /nfs/dbraw/zinc/81/71/25/561817125.db2.gz UZLGCGLUDIIKAU-NLGDKJDOSA-N -1 1 607.732 6.731 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)c2ccc(CC(C)C)cc2)CC1 ZINC000026745557 561818793 /nfs/dbraw/zinc/81/87/93/561818793.db2.gz UGTTXMJFJCQFGL-QNGWXLTQSA-N -1 1 679.858 7.722 1 0 KKAFMM CCCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)c(F)c1 ZINC000026973882 561830695 /nfs/dbraw/zinc/83/06/95/561830695.db2.gz WELUHUKTVXHVBY-ZPJFYFFZSA-N -1 1 592.730 5.026 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](CC(C)(C)C)c2ccccc2)cc1 ZINC000027196061 561844265 /nfs/dbraw/zinc/84/42/65/561844265.db2.gz GQPZSZRJZWLIAV-KPLXGGORSA-N -1 1 558.675 5.559 1 0 KKAFMM CCc1cc(F)cc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000027187379 561842781 /nfs/dbraw/zinc/84/27/81/561842781.db2.gz GAICYMPBDZVZOU-MLWJCNIFSA-N -1 1 548.611 5.168 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](c2ccccc2)C(C)(C)C)cc1 ZINC000027199881 561844942 /nfs/dbraw/zinc/84/49/42/561844942.db2.gz NSVNTHSZOXQBPE-QIJSHVLRSA-N -1 1 544.648 5.169 1 0 KKAFMM CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000027518092 561861834 /nfs/dbraw/zinc/86/18/34/561861834.db2.gz DSHYGKAKVRNSRB-AZGAKELHSA-N -1 1 576.694 5.344 1 0 KKAFMM O=C([O-])C[C@@H]1c2ccccc2C(=O)N(CC(=O)NCc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c2ccccc21 ZINC000027519759 561863297 /nfs/dbraw/zinc/86/32/97/561863297.db2.gz VMJJAYVWERGZRL-RUZDIDTESA-N -1 1 565.029 5.767 1 0 KKAFMM CN(CC(=O)NC1CCN(C(=O)c2ccc3ccccc3c2)CC1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027870713 561888209 /nfs/dbraw/zinc/88/82/09/561888209.db2.gz AHCKCCPZYZNBRQ-FAIXQHPJSA-N -1 1 727.754 6.741 1 0 KKAFMM COc1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000027990129 561892974 /nfs/dbraw/zinc/89/29/74/561892974.db2.gz LPUFQFYKVOVESA-UHFFFAOYSA-N -1 1 557.672 6.298 1 0 KKAFMM CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000028528589 561933175 /nfs/dbraw/zinc/93/31/75/561933175.db2.gz VSGDYFXFEPKTGU-UHFFFAOYSA-N -1 1 559.593 5.990 1 0 KKAFMM CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000028528589 561933176 /nfs/dbraw/zinc/93/31/76/561933176.db2.gz VSGDYFXFEPKTGU-UHFFFAOYSA-N -1 1 559.593 5.990 1 0 KKAFMM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2 ZINC000028640130 561942766 /nfs/dbraw/zinc/94/27/66/561942766.db2.gz DCNULJNZQBUQFV-QGZVFWFLSA-N -1 1 519.019 5.404 1 0 KKAFMM CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028640130 561942768 /nfs/dbraw/zinc/94/27/68/561942768.db2.gz DCNULJNZQBUQFV-QGZVFWFLSA-N -1 1 519.019 5.404 1 0 KKAFMM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2 ZINC000028640923 561943037 /nfs/dbraw/zinc/94/30/37/561943037.db2.gz DCNULJNZQBUQFV-KRWDZBQOSA-N -1 1 519.019 5.404 1 0 KKAFMM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028640923 561943038 /nfs/dbraw/zinc/94/30/38/561943038.db2.gz DCNULJNZQBUQFV-KRWDZBQOSA-N -1 1 519.019 5.404 1 0 KKAFMM CC(C)(C)C(=O)CN1c2ccccc2C(C2CCCCC2)=NN(CC(=O)Nc2cccc(SCc3nn[n-]n3)c2)C1=O ZINC000028655857 561946824 /nfs/dbraw/zinc/94/68/24/561946824.db2.gz NNMKTACSCZBLRL-UHFFFAOYSA-N -1 1 588.738 5.272 1 0 KKAFMM CN1c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824167 561969165 /nfs/dbraw/zinc/96/91/65/561969165.db2.gz UJXBRDITCXYNQI-UHFFFAOYSA-N -1 1 661.746 8.804 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2cccc(C(N)=O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037715 561988707 /nfs/dbraw/zinc/98/87/07/561988707.db2.gz ISGYEZYSDGYQME-KAYWLYCHSA-N -1 1 655.720 5.100 1 0 KKAFMM Nc1cccc2cccc(NC(=O)CCCCSc3nc(-c4ccc(-c5ccccc5)cc4)cc(=O)[n-]3)c12 ZINC000029053009 561994752 /nfs/dbraw/zinc/99/47/52/561994752.db2.gz ZIQAMOLDEYFRQQ-UHFFFAOYSA-N -1 1 520.658 6.740 1 0 KKAFMM Cc1c2c(c(C)c(OCc3ccccc3)c1C)[C@H](COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000029561267 562033163 /nfs/dbraw/zinc/03/31/63/562033163.db2.gz KULVWOKZVOLTQA-OENGVYFNSA-N -1 1 529.658 6.848 1 0 KKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@@H](COc1ccc(C(=O)OC)cc1)c1ccccc1 ZINC000038149599 562065998 /nfs/dbraw/zinc/06/59/98/562065998.db2.gz QGRQWRDAMFVQJV-QHCPKHFHSA-N -1 1 575.933 7.085 1 0 KKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@@H](COc1ccc(CCC(=O)OC)cc1)c1ccccc1 ZINC000038149595 562066030 /nfs/dbraw/zinc/06/60/30/562066030.db2.gz UUUSQFKWCMPEFI-VWLOTQADSA-N -1 1 603.987 7.404 1 0 KKAFMM CC(C)=CCC/C(C)=C/Cc1c([O-])c2c(=O)c3c(oc2c2c1OC(C)(C)C=C2)-c1c2c(c(O)cc1O)OC(C)(C)[C@H]2C3 ZINC000042803161 562088078 /nfs/dbraw/zinc/08/80/78/562088078.db2.gz UJHMTIUPFDVYQA-VLBBBODESA-N -1 1 570.682 7.807 1 0 KKAFMM COc1ccc2c(c1)n(Cc1cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c1)c1c2CN(CCC(=O)[O-])CC1 ZINC000043071713 562645551 /nfs/dbraw/zinc/64/55/51/562645551.db2.gz LLZPGNOIRWPCIK-WEVVVXLNSA-N -1 1 552.074 6.903 1 0 KKAFMM COc1cccc(S(=O)(=O)[N-]c2cccc(N3C[C@@H](c4ccc(OC)c(OC5CCCC5)c4)CC3=O)c2)c1 ZINC000043524515 562649027 /nfs/dbraw/zinc/64/90/27/562649027.db2.gz BJZGRNPTRCMLEI-NRFANRHFSA-N -1 1 536.650 5.347 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC/C=C/c1ccccc1)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000043524444 562649068 /nfs/dbraw/zinc/64/90/68/562649068.db2.gz RVKMYQJUHQQVNG-YOMGVGAOSA-N -1 1 555.696 7.191 1 0 KKAFMM O=S(=O)([N-]c1ccccc1)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1 ZINC000049034922 562663544 /nfs/dbraw/zinc/66/35/44/562663544.db2.gz KITMBHWKRRKXPH-UHFFFAOYSA-N -1 1 511.500 6.651 1 0 KKAFMM CC(C)(C)c1cc2cc(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c(=O)oc2c(C(C)(C)C)c1 ZINC000049049509 562663774 /nfs/dbraw/zinc/66/37/74/562663774.db2.gz FNMWYMJZAKMSPL-UHFFFAOYSA-N -1 1 517.647 6.420 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC=C(C)C ZINC000049694817 562669826 /nfs/dbraw/zinc/66/98/26/562669826.db2.gz IFEIUFUMDATZMQ-KAODMTDESA-N -1 1 616.663 6.443 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)[N-]C(=O)Oc3ccccc3)c(C)c(C)c2O1 ZINC000049756481 562675017 /nfs/dbraw/zinc/67/50/17/562675017.db2.gz KEYVYWPMHBMOJR-YDNNPJCPSA-N -1 1 573.774 9.874 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OC(=O)[N-]C(=O)Oc3ccccc3)c(C)c(C)c2O1 ZINC000049757200 562675729 /nfs/dbraw/zinc/67/57/29/562675729.db2.gz UZNAPDDKUSQART-HFYOCIDQSA-N -1 1 587.801 10.182 1 0 KKAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)C=Cc2ccc(Cl)cc2)ccc1O ZINC000049757273 562675764 /nfs/dbraw/zinc/67/57/64/562675764.db2.gz NIYHQUIWIATXSH-QIXYNKMSSA-N -1 1 647.032 5.280 1 0 KKAFMM CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000049762447 562676567 /nfs/dbraw/zinc/67/65/67/562676567.db2.gz ABCFTPQXLRMWMM-YSZBQJHXSA-N -1 1 530.553 8.059 1 0 KKAFMM O=C(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000049777694 562680449 /nfs/dbraw/zinc/68/04/49/562680449.db2.gz PFSOFDYHKYKLKD-UHFFFAOYSA-N -1 1 563.223 5.350 1 0 KKAFMM C[C@H](OCCc1c2c3c(ccc(OCc4ccc(-c5ccccc5)cn4)c3C[C@@H](C)S2)n1Cc1ccc(Cl)cc1)c1nn[n-]n1 ZINC000049853635 562688999 /nfs/dbraw/zinc/68/89/99/562688999.db2.gz GKQYYVGEGDRSBE-PKTZIBPZSA-N -1 1 637.209 7.854 1 0 KKAFMM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CC(=O)N(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000059151571 562701774 /nfs/dbraw/zinc/70/17/74/562701774.db2.gz KYSKWYJBCHWKSD-QTHPMFNASA-N -1 1 575.772 5.432 1 0 KKAFMM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)OCc1cccc(OCc2c(-c3ccccc3)no[n+]2[O-])c1 ZINC000066074146 562709728 /nfs/dbraw/zinc/70/97/28/562709728.db2.gz STIWGCHGBRQJIK-UHFFFAOYSA-N -1 1 592.560 5.155 1 0 KKAFMM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cccc(OCc2c(-c3ccccc3)no[n+]2[O-])c1 ZINC000066074146 562709729 /nfs/dbraw/zinc/70/97/29/562709729.db2.gz STIWGCHGBRQJIK-UHFFFAOYSA-N -1 1 592.560 5.155 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c([N-]S(=O)(=O)c3cccs3)cccc2C1=O ZINC000066128970 562712798 /nfs/dbraw/zinc/71/27/98/562712798.db2.gz IMPBBHMDJCWLCX-HOOSLVGPSA-N -1 1 612.601 5.208 3 0 KKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1 ZINC000072109939 562721653 /nfs/dbraw/zinc/72/16/53/562721653.db2.gz LKRHXXBUVKOLIY-YSMPRRRNSA-N -1 1 634.654 5.208 1 0 KKAFMM O=C([O-])c1cn(-c2ccc(Br)cc2)c2ccc(Cc3cccc(Cl)c3F)c(=O)c-2c1O ZINC000072113411 562722331 /nfs/dbraw/zinc/72/23/31/562722331.db2.gz BCXSEBPRJZBPHN-UHFFFAOYSA-N -1 1 502.723 5.540 1 0 KKAFMM CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[O-])ccc1NC(=O)[C@@H](N)Cc1ccc(Cl)cc1 ZINC000072118816 562723631 /nfs/dbraw/zinc/72/36/31/562723631.db2.gz VXCKMIJYHAUZNM-YTMVLYRLSA-N -1 1 588.104 5.462 1 0 KKAFMM CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[O-])ccc1NC(=O)[C@@H](N)Cc1ccc2ccccc2c1 ZINC000072120360 562724066 /nfs/dbraw/zinc/72/40/66/562724066.db2.gz GREHXADRKQPQTP-WEZIJMHWSA-N -1 1 603.719 5.962 1 0 KKAFMM CCCNc1nc(NCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 ZINC000072129816 562726411 /nfs/dbraw/zinc/72/64/11/562726411.db2.gz NGUSPKKSUHXHRG-UHFFFAOYSA-N -1 1 660.648 5.200 1 0 KKAFMM CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](C)C(=O)[O-])N(C(=O)[C@@H](N)Cc3cc4ccccc4[nH]3)[C@H]1Nc1ccccc12 ZINC000072173236 562730865 /nfs/dbraw/zinc/73/08/65/562730865.db2.gz VDHLLBNNPXQYHD-FNGYRFQBSA-N -1 1 597.760 5.000 1 0 KKAFMM CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc([O-])c(Cl)cc2Cl)C1 ZINC000073138384 562733341 /nfs/dbraw/zinc/73/33/41/562733341.db2.gz JHFOPISWTBENTQ-UHFFFAOYSA-N -1 1 513.465 5.792 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000073295825 562737697 /nfs/dbraw/zinc/73/76/97/562737697.db2.gz BBFBMVNPMTVCAA-KJCDXQBQSA-N -1 1 539.650 6.412 1 0 KKAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCCc1c[nH]c2ccccc12 ZINC000084653044 562746724 /nfs/dbraw/zinc/74/67/24/562746724.db2.gz TUOKQLJVEIKFMD-QGRQJHSQSA-N -1 1 668.754 5.686 1 0 KKAFMM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)cc1)C(=O)N2c1nccnc1C ZINC000084728703 562751450 /nfs/dbraw/zinc/75/14/50/562751450.db2.gz NYAAHHZTIZKYSF-UHFFFAOYSA-N -1 1 576.657 5.170 1 0 KKAFMM C[C@]12CC[C@H]3[C@@](C)(CC[C@@H]4[C@]3(C)CC[C@@H]3O[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]1Cc1c2c(C=O)ccc1[O-] ZINC000084740688 562752104 /nfs/dbraw/zinc/75/21/04/562752104.db2.gz ZQBCRXQIMPQFBF-RUIJFDDTSA-N -1 1 546.836 9.031 1 0 KKAFMM COc1ccc(NC(=O)COc2cc([O-])c3c(c2)oc(-c2ccc4c(c2)O[C@@H](c2ccc(OCC(=O)Nc5ccc(OC)cc5)c(OC)c2)[C@@H](CO)O4)c(O)c3=O)cc1 ZINC000095536773 562754125 /nfs/dbraw/zinc/75/41/25/562754125.db2.gz KISBLJIONNDZHV-WGYIJZORSA-N -1 1 806.777 5.805 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536765 562754149 /nfs/dbraw/zinc/75/41/49/562754149.db2.gz VVMJPLHVXLEJDP-OMGNGIFRSA-N -1 1 815.615 7.095 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)CCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000095550221 562760027 /nfs/dbraw/zinc/76/00/27/562760027.db2.gz POBOHZCDKWMMOO-LNSSGTROSA-N -1 1 807.048 7.186 1 0 KKAFMM CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2[O-])n3Cc2ccc(OC)c(O)c2)n1 ZINC000095559529 562762780 /nfs/dbraw/zinc/76/27/80/562762780.db2.gz XSFCRCMRQKFOSZ-UHFFFAOYSA-N -1 1 591.668 6.190 1 0 KKAFMM CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2[O-])n3Cc2cc(C)c(=O)n(C)c2)n1 ZINC000095563015 562763847 /nfs/dbraw/zinc/76/38/47/562763847.db2.gz YGPWIOKFBFELNJ-UHFFFAOYSA-N -1 1 670.692 6.727 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccc(C(F)(F)F)cn2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095577654 562771078 /nfs/dbraw/zinc/77/10/78/562771078.db2.gz QMGSXNVOMQPGHK-QHFHFLNUSA-N -1 1 659.709 6.457 1 0 KKAFMM Cc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)cs1 ZINC000095578519 562771275 /nfs/dbraw/zinc/77/12/75/562771275.db2.gz YESQBMKZLNZJAE-JJWGZSDKSA-N -1 1 611.768 5.808 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccccn2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095579730 562771657 /nfs/dbraw/zinc/77/16/57/562771657.db2.gz HKEIFAYRXLUISG-FXIAJICWSA-N -1 1 591.712 5.439 1 0 KKAFMM O=S(=O)([N-]c1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnc(CN3CCC3)c2)cc1F ZINC000095585651 562773665 /nfs/dbraw/zinc/77/36/65/562773665.db2.gz WYJAEJBGQUZGFI-UHFFFAOYSA-N -1 1 549.024 5.936 1 0 KKAFMM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000095735878 562788787 /nfs/dbraw/zinc/78/87/87/562788787.db2.gz VVMLJOLDPBRLSP-VUYBWUDLSA-N -1 1 736.353 5.565 1 0 KKAFMM Cc1nc(Sc2ccc(C(=O)[O-])cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1 ZINC000096285408 562795625 /nfs/dbraw/zinc/79/56/25/562795625.db2.gz ILWQMZOJRMODQK-PMERELPUSA-N -1 1 586.758 5.862 1 0 KKAFMM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CCN(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000096888405 562796697 /nfs/dbraw/zinc/79/66/97/562796697.db2.gz IAJOBCOCHZRJMA-PBXPFDNHSA-N -1 1 561.789 5.906 1 0 KKAFMM C[C@@H](O)c1cc(F)ccc1Oc1nc2ccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2cc1Cc1ccccc1 ZINC000096907318 562799079 /nfs/dbraw/zinc/79/90/79/562799079.db2.gz VSBIAJSIMZQNER-LJQANCHMSA-N -1 1 596.602 7.630 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763717 562807672 /nfs/dbraw/zinc/80/76/72/562807672.db2.gz XHHYDBYLJJOWLO-DEOSSOPVSA-N -1 1 514.043 6.001 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764414 562807745 /nfs/dbraw/zinc/80/77/45/562807745.db2.gz FEGPWHLGQBDXBX-XMMPIXPASA-N -1 1 514.043 6.001 1 0 KKAFMM O=S(=O)(c1cccs1)N1CCN(c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CC2CCCCC2)C1 ZINC000103238899 562819225 /nfs/dbraw/zinc/81/92/25/562819225.db2.gz AUHIOBLFXMCJPQ-FQEVSTJZSA-N -1 1 570.621 5.910 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1OC(C)=O ZINC000103272854 562823068 /nfs/dbraw/zinc/82/30/68/562823068.db2.gz ABCNYUZHOQNNOZ-MHWRWJLKSA-N -1 1 612.582 6.162 1 0 KKAFMM CO[C@H]1c2cc3nc(-c4c(N[C@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)[n-]c3cc2C(=O)N1c1cccnc1 ZINC000113837197 562826849 /nfs/dbraw/zinc/82/68/49/562826849.db2.gz MSDSJOCXJMWGST-MUWSIPGASA-N -1 1 578.526 5.218 1 0 KKAFMM CO[C@H]1c2cc3[n-]c(-c4c(N[C@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc3cc2C(=O)N1c1cccnc1 ZINC000113837197 562826850 /nfs/dbraw/zinc/82/68/50/562826850.db2.gz MSDSJOCXJMWGST-MUWSIPGASA-N -1 1 578.526 5.218 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O ZINC000114059222 562827485 /nfs/dbraw/zinc/82/74/85/562827485.db2.gz DBJQILHOCMEXHJ-MHZLTWQESA-N -1 1 618.615 6.539 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O ZINC000114059744 562827499 /nfs/dbraw/zinc/82/74/99/562827499.db2.gz SGRHEZHVPGWMIH-DEOSSOPVSA-N -1 1 576.534 5.586 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1 ZINC000114361463 562828182 /nfs/dbraw/zinc/82/81/82/562828182.db2.gz IBLORGPXUFBDOZ-UHFFFAOYSA-N -1 1 561.997 6.491 1 0 KKAFMM Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc([C@@H]2C[C@@H]2c2ccc(-c3nn[n-]n3)nc2)c(Cl)c1 ZINC000115373709 562828848 /nfs/dbraw/zinc/82/88/48/562828848.db2.gz LLAYWKQGNBCRJZ-MOPGFXCFSA-N -1 1 579.875 7.604 1 0 KKAFMM CCCn1cc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)n1 ZINC000144553552 562836400 /nfs/dbraw/zinc/83/64/00/562836400.db2.gz NYKBQQNZSOYNGR-UHFFFAOYSA-N -1 1 528.531 5.067 1 0 KKAFMM Cc1cccn2c1nc(CN1CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC1)c2-c1cc(F)c(F)cc1F ZINC000144624225 562836508 /nfs/dbraw/zinc/83/65/08/562836508.db2.gz HBOANDNBRSSYKS-UHFFFAOYSA-N -1 1 550.537 5.417 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cn(CC(F)(F)F)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 ZINC000144616023 562836518 /nfs/dbraw/zinc/83/65/18/562836518.db2.gz IMQJPNZIVAUOGG-UHFFFAOYSA-N -1 1 568.474 5.219 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)c(Cl)c2)n1 ZINC000144625025 562836594 /nfs/dbraw/zinc/83/65/94/562836594.db2.gz PACLVRQHRQMBHY-UHFFFAOYSA-N -1 1 541.023 5.787 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000146006828 562837900 /nfs/dbraw/zinc/83/79/00/562837900.db2.gz KNGHDCMLSLXUGG-UHFFFAOYSA-N -1 1 562.548 5.646 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000147357757 562839263 /nfs/dbraw/zinc/83/92/63/562839263.db2.gz JNOOMJGFUMIRDK-YUDZBJCPSA-N -1 1 618.226 6.915 1 0 KKAFMM CC[C@]1(C)C[C@@H](NC(=O)NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(=O)[N-]C(=O)c1ccc(OC)cc1 ZINC000150575210 562845270 /nfs/dbraw/zinc/84/52/70/562845270.db2.gz PLHSBVVWEPSOFL-HENVTSJASA-N -1 1 675.823 6.305 1 0 KKAFMM Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](CN6CCN(c7ccccn7)CC6)S[C@@H]5c5ccccc5C(=O)[O-])cc4)nc(N(C)C)n3)ccc12 ZINC000150588780 562846017 /nfs/dbraw/zinc/84/60/17/562846017.db2.gz INXISOBOYJJYER-PZSMLTKBSA-N -1 1 785.887 5.951 1 0 KKAFMM C[C@H](c1ccc(C(=O)Nc2nnn[n-]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000169310602 562854843 /nfs/dbraw/zinc/85/48/43/562854843.db2.gz PFOUJNFXNRYXCU-BYXSPJLHSA-N -1 1 568.509 6.084 1 0 KKAFMM C[C@H](c1ccc(C(=O)Nc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000169310602 562854844 /nfs/dbraw/zinc/85/48/44/562854844.db2.gz PFOUJNFXNRYXCU-BYXSPJLHSA-N -1 1 568.509 6.084 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC1(C)CC1)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000169312970 562855529 /nfs/dbraw/zinc/85/55/29/562855529.db2.gz AEKFXNJTXXOQMH-MTABRHERSA-N -1 1 650.655 7.322 1 0 KKAFMM O=C([N-]C(=O)c1ccnc(N2CCCCC2)c1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 ZINC000169688243 562865136 /nfs/dbraw/zinc/86/51/36/562865136.db2.gz YQQWTBNBPOCFTN-DEOSSOPVSA-N -1 1 540.645 5.957 1 0 KKAFMM COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc([N-]S(=O)(=O)CCC(F)(F)F)c2F)n1 ZINC000169694659 562865501 /nfs/dbraw/zinc/86/55/01/562865501.db2.gz YCCLPJNCXZAVHV-LBPRGKRZSA-N -1 1 620.029 5.054 1 0 KKAFMM O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nn[n-]n1)c1cn2cc(-c3ccc(Cl)cc3)ccc2n1 ZINC000202312343 562873643 /nfs/dbraw/zinc/87/36/43/562873643.db2.gz RSPXBYVZDFZHKB-SANMLTNESA-N -1 1 550.022 5.461 1 0 KKAFMM CCC(=O)c1cnc2ccc(-c3cc(F)c([O-])c(Cl)c3)cc2c1Nc1ccc(N2CCN(C)CC2)nc1 ZINC000203987772 562874305 /nfs/dbraw/zinc/87/43/05/562874305.db2.gz CHOFQCXHQXMKTL-UHFFFAOYSA-N -1 1 520.008 5.883 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)OCc1ccccc1 ZINC000205774745 562875923 /nfs/dbraw/zinc/87/59/23/562875923.db2.gz CTUZCHLJFUMBPX-IGMOWHQGSA-N -1 1 781.866 5.804 1 0 KKAFMM CN1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4cc(C(F)(F)F)c(-c5cc(F)c([O-])c(Cl)c5)cc43)cn2)CC1 ZINC000219380433 562878184 /nfs/dbraw/zinc/87/81/84/562878184.db2.gz HWNZBFOVTLQXEP-UHFFFAOYSA-N -1 1 600.016 6.902 1 0 KKAFMM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)Cc3ccccc3)cccc2C1=O ZINC000299827356 562884138 /nfs/dbraw/zinc/88/41/38/562884138.db2.gz GGTDZKDVMHEIAP-BVFVYWQFSA-N -1 1 662.687 5.124 1 0 KKAFMM O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1c([O-])cccc1F ZINC000299856404 562891946 /nfs/dbraw/zinc/89/19/46/562891946.db2.gz BTQJZYKUYSWSLZ-UHFFFAOYSA-N -1 1 528.150 6.431 1 0 KKAFMM CC(=O)c1cnc2ccc(-c3cc(Cl)c([O-])c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN2CCOCC2)CC1 ZINC000473213511 562903924 /nfs/dbraw/zinc/90/39/24/562903924.db2.gz VYMMKYGOMQIWEJ-UAPYVXQJSA-N -1 1 529.468 5.237 1 0 KKAFMM Cc1ccc2ccc(C(=O)N[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c([O-])c2n1 ZINC000653746390 562910366 /nfs/dbraw/zinc/91/03/66/562910366.db2.gz FTJXLMMGTDCTGO-BFGMQMPMSA-N -1 1 724.854 7.677 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccccc1)c1ccc(-c2nc(Cl)c3c(n2)CCSC3)cc1 ZINC000653754883 562910841 /nfs/dbraw/zinc/91/08/41/562910841.db2.gz GGSCCWYZFXWFSL-UHFFFAOYSA-N -1 1 504.011 5.845 1 0 KKAFMM CSc1ccc(CN(C(=O)c2ccc(O)cc2[O-])c2ccc(-c3nc4ccccc4cc3C)cc2)cc1 ZINC000653757336 562911080 /nfs/dbraw/zinc/91/10/80/562911080.db2.gz FLTFRGSYYNLONU-UHFFFAOYSA-N -1 1 506.627 7.190 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CC(F)(F)C3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653762379 562911424 /nfs/dbraw/zinc/91/14/24/562911424.db2.gz OIHNHZIFLHZXIK-UHFFFAOYSA-N -1 1 550.993 5.815 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccccc1)c1ccc(-c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000653767432 562911674 /nfs/dbraw/zinc/91/16/74/562911674.db2.gz VFGGXKYPZBLPAR-UHFFFAOYSA-N -1 1 515.491 6.574 1 0 KKAFMM CN(Cc1cccc2ncccc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653769213 562911762 /nfs/dbraw/zinc/91/17/62/562911762.db2.gz DAZJGMHUAVSRDY-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653773277 562911899 /nfs/dbraw/zinc/91/18/99/562911899.db2.gz XWQMHAWINBSVOR-UHFFFAOYSA-N -1 1 614.710 5.717 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653773277 562911900 /nfs/dbraw/zinc/91/19/00/562911900.db2.gz XWQMHAWINBSVOR-UHFFFAOYSA-N -1 1 614.710 5.717 1 0 KKAFMM [O-]c1c(Br)ccc2c1-c1cc(Br)c(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 ZINC000653861096 562915985 /nfs/dbraw/zinc/91/59/85/562915985.db2.gz BQYHPZTVONMTHE-UHFFFAOYSA-N -1 1 582.288 7.672 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000653900938 562917492 /nfs/dbraw/zinc/91/74/92/562917492.db2.gz NUKARMLSXBVHLP-YZNIXAGQSA-N -1 1 668.631 7.031 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)[C@@H]2CC[C@H]3[C@H](Cc4ccnc(N)c4)CC[C@]3(O)C2)[C@H](O)C1 ZINC000085492576 291930420 /nfs/dbraw/zinc/93/04/20/291930420.db2.gz AVSBQZBYZDQAQN-FDWXVEEZSA-N -1 1 570.815 5.909 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253697748 551091092 /nfs/dbraw/zinc/09/10/92/551091092.db2.gz CQCNJVFXKAWPPK-IHLLOCCUSA-N -1 1 637.629 7.616 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253697748 551091094 /nfs/dbraw/zinc/09/10/94/551091094.db2.gz CQCNJVFXKAWPPK-IHLLOCCUSA-N -1 1 637.629 7.616 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccc(C)cc2)CC1 ZINC000003951089 561690490 /nfs/dbraw/zinc/69/04/90/561690490.db2.gz XRAJFRFREYWUFE-UMSFTDKQSA-N -1 1 637.777 6.832 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@H]4c4ccccc4)n3)cc2)ccc1Cl ZINC000005579490 561696794 /nfs/dbraw/zinc/69/67/94/561696794.db2.gz VQEAREVJSIICME-DEOSSOPVSA-N -1 1 558.106 6.052 1 0 KKAFMM CC(C)(C)n1[n-]c(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1=O ZINC000013535054 561717908 /nfs/dbraw/zinc/71/79/08/561717908.db2.gz HVZVWLVEDDWLOA-UHFFFAOYSA-N -1 1 501.819 5.605 1 0 in-vitro KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1 ZINC000013743253 561726488 /nfs/dbraw/zinc/72/64/88/561726488.db2.gz RTXCQPDBXIDIQX-YUDQIZAISA-N -1 1 508.618 6.200 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccc(C)cc2)CC1 ZINC000014096721 561736523 /nfs/dbraw/zinc/73/65/23/561736523.db2.gz XRAJFRFREYWUFE-UUWRZZSWSA-N -1 1 637.777 6.832 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943505 561741921 /nfs/dbraw/zinc/74/19/21/561741921.db2.gz QOWUCUBSJPNTJS-AHPZTNMXSA-N -1 1 560.691 6.475 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@H]2CCC[N@@H+]2C2CCCCC2)ccc2c1CCCC2 ZINC000014964648 561749545 /nfs/dbraw/zinc/74/95/45/561749545.db2.gz ZDGUHSILERAOJM-HSZRJFAPSA-N -1 1 525.715 5.664 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@H]2CCC[N@H+]2C2CCCCC2)ccc2c1CCCC2 ZINC000014964648 561749547 /nfs/dbraw/zinc/74/95/47/561749547.db2.gz ZDGUHSILERAOJM-HSZRJFAPSA-N -1 1 525.715 5.664 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000024974037 561762579 /nfs/dbraw/zinc/76/25/79/561762579.db2.gz IYYNBGFAAGBIAX-KAYWLYCHSA-N -1 1 655.720 5.100 1 0 in-vitro KKAFMM CC[C@@H](c1ccc(O)c(I)c1)[C@@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965163 561762987 /nfs/dbraw/zinc/76/29/87/561762987.db2.gz UJNOMSBKKJBHLS-STQMWFEESA-N -1 1 648.060 6.599 1 0 KKAFMM CCCCN(Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)[O-])Cc1ccccc1 ZINC000026294317 561781174 /nfs/dbraw/zinc/78/11/74/561781174.db2.gz SRXSOZZKVVOABF-UHFFFAOYSA-N -1 1 563.706 6.232 1 0 KKAFMM CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NS(=O)(=O)c4ccccc4C(=O)[O-])cc3)sc2c1 ZINC000026571114 561798163 /nfs/dbraw/zinc/79/81/63/561798163.db2.gz HLMHEVMWGKPZAF-UHFFFAOYSA-N -1 1 640.164 7.251 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccc(Br)cc2)CC1 ZINC000026752626 561819899 /nfs/dbraw/zinc/81/98/99/561819899.db2.gz JGSWBYKSTZJTPD-XIFFEERXSA-N -1 1 702.646 7.286 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000027182847 561841992 /nfs/dbraw/zinc/84/19/92/561841992.db2.gz KDBAWDLTLXRONJ-ZTOMLWHTSA-N -1 1 560.691 6.477 1 0 KKAFMM CCCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000027194353 561844069 /nfs/dbraw/zinc/84/40/69/561844069.db2.gz APXDEEHRWJDGMC-ICTSCBFQSA-N -1 1 544.648 5.419 1 0 KKAFMM CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000027425886 561858444 /nfs/dbraw/zinc/85/84/44/561858444.db2.gz GRVGTOXQLNRLGJ-MURFETPASA-N -1 1 609.877 8.363 1 0 KKAFMM O=C(c1cccc2ccccc21)N1CCN(Cc2c[nH]cn2)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2C1 ZINC000027563750 561871462 /nfs/dbraw/zinc/87/14/62/561871462.db2.gz LUWZAQHNTQFUNH-UHFFFAOYSA-N -1 1 537.645 5.026 1 0 KKAFMM [NH3+][C@@H](Cc1cc(I)c(Oc2cc(Br)c([O-])c3ccccc23)c(I)c1)C(=O)[O-] ZINC000027880889 561889012 /nfs/dbraw/zinc/88/90/12/561889012.db2.gz JWMZHCTUYGSKFH-HNNXBMFYSA-N -1 1 654.036 5.264 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028528865 561933423 /nfs/dbraw/zinc/93/34/23/561933423.db2.gz GBQVXJQOYJMSLM-UHFFFAOYSA-N -1 1 505.598 5.008 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028528865 561933424 /nfs/dbraw/zinc/93/34/24/561933424.db2.gz GBQVXJQOYJMSLM-UHFFFAOYSA-N -1 1 505.598 5.008 1 0 KKAFMM CC(C)(C)c1ccc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(C)(C)C)c1OC[C@@H](O)C[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000028635700 561941162 /nfs/dbraw/zinc/94/11/62/561941162.db2.gz XKWSVDBYEJJHPM-QHCPKHFHSA-N -1 1 706.024 8.414 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NCC4CC4)nc3)c2s1 ZINC000028710609 561951519 /nfs/dbraw/zinc/95/15/19/561951519.db2.gz JYYJGWMMYLTZQT-UHFFFAOYSA-N -1 1 621.785 6.300 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2c(cccc2NC(=O)c2cccnc2)s1 ZINC000028710595 561951560 /nfs/dbraw/zinc/95/15/60/561951560.db2.gz OQTHRBWIXAITLJ-UHFFFAOYSA-N -1 1 552.678 5.479 1 0 KKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccc(Cl)cc1 ZINC000028822813 561967614 /nfs/dbraw/zinc/96/76/14/561967614.db2.gz RBHQIWNPLYZWNW-YBEGLDIGSA-N -1 1 512.003 7.166 1 0 KKAFMM Cc1cc(CNC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])n2C(C)C)n[nH]1 ZINC000028951305 561981579 /nfs/dbraw/zinc/98/15/79/561981579.db2.gz QGKDJFYHNLTGAI-CLJLJLNGSA-N -1 1 576.669 5.023 1 0 KKAFMM CC[C@H](OC(=O)C=Cc1ccccc1)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029237060 562009775 /nfs/dbraw/zinc/00/97/75/562009775.db2.gz FIYBDGDHQKAAGT-DXRVJIQQSA-N -1 1 527.524 5.963 1 0 KKAFMM Cn1c2ccccc2nc1N(Cc1ccc(C(=O)Nc2nnn[n-]2)cc1)c1ccc(C2CCCCC2)cc1 ZINC000040392804 562073854 /nfs/dbraw/zinc/07/38/54/562073854.db2.gz VSANTXVSKFKREH-UHFFFAOYSA-N -1 1 506.614 5.725 1 0 KKAFMM Cn1c2ccccc2nc1N(Cc1ccc(C(=O)Nc2nn[n-]n2)cc1)c1ccc(C2CCCCC2)cc1 ZINC000040392804 562073856 /nfs/dbraw/zinc/07/38/56/562073856.db2.gz VSANTXVSKFKREH-UHFFFAOYSA-N -1 1 506.614 5.725 1 0 KKAFMM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@@H](CCCC1=CCN(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000043120781 562646084 /nfs/dbraw/zinc/64/60/84/562646084.db2.gz IAJOBCOCHZRJMA-CSYFSRKCSA-N -1 1 561.789 5.906 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4cccc(OC(F)(F)F)c4)c3)C2)cc1OC1CCCC1 ZINC000044031999 562651726 /nfs/dbraw/zinc/65/17/26/562651726.db2.gz UQTUGMRXSSEMAM-FQEVSTJZSA-N -1 1 590.620 6.237 1 0 KKAFMM O=S(=O)(c1csc2ccccc21)N(CCC([O-])(C(F)(F)F)C(F)(F)F)Cc1cccc(O)c1 ZINC000045166891 562657957 /nfs/dbraw/zinc/65/79/57/562657957.db2.gz IZEMPEAVRMOQNQ-UHFFFAOYSA-N -1 1 513.481 5.044 1 0 KKAFMM Cc1ccc(NC(=O)c2nc(C(F)(F)F)[n-]c2-c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000045338412 562661486 /nfs/dbraw/zinc/66/14/86/562661486.db2.gz OYMMUIOAGAZCAO-UHFFFAOYSA-N -1 1 518.499 5.647 1 0 KKAFMM Cc1ccc(NC(=O)c2[n-]c(C(F)(F)F)nc2-c2ccccc2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000045338412 562661487 /nfs/dbraw/zinc/66/14/87/562661487.db2.gz OYMMUIOAGAZCAO-UHFFFAOYSA-N -1 1 518.499 5.647 1 0 KKAFMM CCCC[C@H](c1ccc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045357013 562661966 /nfs/dbraw/zinc/66/19/66/562661966.db2.gz SMMHHOCGIJTODW-HBGVWJBISA-N -1 1 502.499 7.279 1 0 KKAFMM Cc1ccc(NC(=O)c2nc(C(F)(F)F)[n-]c2-c2ccc(F)c(Cl)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049745956 562674177 /nfs/dbraw/zinc/67/41/77/562674177.db2.gz PAOZJOUZYCJOJN-UHFFFAOYSA-N -1 1 570.934 6.439 1 0 KKAFMM Cc1ccc(NC(=O)c2[n-]c(C(F)(F)F)nc2-c2ccc(F)c(Cl)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049745956 562674178 /nfs/dbraw/zinc/67/41/78/562674178.db2.gz PAOZJOUZYCJOJN-UHFFFAOYSA-N -1 1 570.934 6.439 1 0 KKAFMM CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)[n-]c(=O)n13 ZINC000049746397 562674425 /nfs/dbraw/zinc/67/44/25/562674425.db2.gz PTXMYYZNIJMONJ-RXUOTOEQSA-N -1 1 623.835 5.878 1 0 KKAFMM Cc1ccc(NC(=O)c2[n-]c(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049746809 562674582 /nfs/dbraw/zinc/67/45/82/562674582.db2.gz OLAQMONZFSBMQC-UHFFFAOYSA-N -1 1 554.479 5.925 1 0 KKAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)C=Cc2ccc(Cl)cc2)ccc1O ZINC000049757274 562675808 /nfs/dbraw/zinc/67/58/08/562675808.db2.gz NIYHQUIWIATXSH-WJAIWINCSA-N -1 1 647.032 5.280 1 0 KKAFMM C[C@@H](OCCc1c2c3c(ccc(OCc4ccc(-c5ccccc5)cn4)c3C[C@@H](C)S2)n1Cc1ccc(Cl)cc1)c1nn[n-]n1 ZINC000049853637 562689062 /nfs/dbraw/zinc/68/90/62/562689062.db2.gz GKQYYVGEGDRSBE-DHIUTWEWSA-N -1 1 637.209 7.854 1 0 KKAFMM Cc1cc(CCC[P@](=O)([O-])O)cc(C)c1-c1nc2cc(C(=O)Nc3ccc4ccccc4n3)ccc2[nH]1 ZINC000066066675 562709467 /nfs/dbraw/zinc/70/94/67/562709467.db2.gz NJJFGPCFHQFTLE-UHFFFAOYSA-N -1 1 514.522 5.758 1 0 KKAFMM O=C([O-])C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCCCC5)nc4s3)c(F)c2)C1 ZINC000066099029 562711035 /nfs/dbraw/zinc/71/10/35/562711035.db2.gz OIQUGXZGFRNXRR-UHFFFAOYSA-N -1 1 501.627 6.264 1 0 KKAFMM CCCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 ZINC000071329229 562718842 /nfs/dbraw/zinc/71/88/42/562718842.db2.gz MDEJWLSBYWZEKH-UHFFFAOYSA-N -1 1 630.618 5.682 1 0 KKAFMM Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=O)[N-]C3=O)c(OCc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c2)cc1 ZINC000072110116 562721735 /nfs/dbraw/zinc/72/17/35/562721735.db2.gz ZICJPSNPYHRCPE-NTFVMDSBSA-N -1 1 668.671 6.937 1 0 KKAFMM N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc(Cl)cc1 ZINC000072118112 562723404 /nfs/dbraw/zinc/72/34/04/562723404.db2.gz RZRMGFRHMIUMSW-YTMVLYRLSA-N -1 1 586.088 5.243 1 0 KKAFMM COc1ccc(CC[C@H](c2ccc(O)cc2O)c2cc([C@@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2[O-])c(O)c1CC=C(C)C ZINC000082178453 562741692 /nfs/dbraw/zinc/74/16/92/562741692.db2.gz DWQWYHOKGGVRQE-VFHLRKMQSA-N -1 1 680.838 9.080 1 0 KKAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)/C(=C/C=C\c5ccccc5)N=C4c4ccccc4)n3)cc2)cc1Cl ZINC000082191624 562742721 /nfs/dbraw/zinc/74/27/21/562742721.db2.gz CHUFMOIIJFSOKQ-PKLKSNDSSA-N -1 1 653.185 7.664 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000095574870 562770087 /nfs/dbraw/zinc/77/00/87/562770087.db2.gz LBPSOJVNEKXIBA-NRFANRHFSA-N -1 1 577.216 5.759 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095569233 562767303 /nfs/dbraw/zinc/76/73/03/562767303.db2.gz ZBHBZWFPHQGETO-GHTOCUPCSA-N -1 1 722.326 5.257 3 0 KKAFMM Nc1cc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 ZINC000095573072 562769589 /nfs/dbraw/zinc/76/95/89/562769589.db2.gz YFMFISHOUJEHOS-UHFFFAOYSA-N -1 1 509.513 5.694 1 0 KKAFMM CNc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)cs1 ZINC000095576503 562770660 /nfs/dbraw/zinc/77/06/60/562770660.db2.gz RAPDWQRDRBAQRD-JJWGZSDKSA-N -1 1 626.783 5.542 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2cscn2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095576463 562770689 /nfs/dbraw/zinc/77/06/89/562770689.db2.gz BHSAPLFEJYRJGX-UOUHTQAHSA-N -1 1 597.741 5.500 1 0 KKAFMM CN(C)c1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)cs1 ZINC000095579283 562771525 /nfs/dbraw/zinc/77/15/25/562771525.db2.gz MUGRQFBJCYKZHM-ROUJASAGSA-N -1 1 640.810 5.566 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095598734 562777517 /nfs/dbraw/zinc/77/75/17/562777517.db2.gz NUAKBWXMSMHBBB-WCPDHXNLSA-N -1 1 707.334 5.910 1 0 KKAFMM Nc1nc(=S)[n-]c2c1[C@@H](c1c3cc(Cl)ccc3[nH]c1-c1ccccc1)C=C(c1ccc(Cl)cc1)O2 ZINC000095605064 562781314 /nfs/dbraw/zinc/78/13/14/562781314.db2.gz AIQIQUYFGWWDLW-LJQANCHMSA-N -1 1 517.441 7.742 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(N4CC[C@@H](F)C4)nc32)c1 ZINC000096175736 562791892 /nfs/dbraw/zinc/79/18/92/562791892.db2.gz XRSXKTTXOMOZCV-OAQYLSRUSA-N -1 1 621.739 5.555 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(C)nc32)c1 ZINC000096175743 562791922 /nfs/dbraw/zinc/79/19/22/562791922.db2.gz YXAZOQLDNRBKDO-UHFFFAOYSA-N -1 1 548.669 5.315 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)cc4[nH]3)cc2)CC1 ZINC000096273600 562794590 /nfs/dbraw/zinc/79/45/90/562794590.db2.gz OTWNXWHEBKCAMK-UHFFFAOYSA-N -1 1 588.586 7.905 1 0 KKAFMM C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2[C@](C)(Br)[C@H]2Oc3[nH]cc(-c4ccc([O-])c(Br)c4)c(=O)c3C(=O)[C@@H]12 ZINC000096910181 562799900 /nfs/dbraw/zinc/79/99/00/562799900.db2.gz SJKSSZUPEZADFC-UJYXHFHISA-N -1 1 591.340 6.894 1 0 KKAFMM CCNC(=O)[C@@H](c1ccccc1)C1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3-c3ccccc3)cc2F)CC1 ZINC000096922952 562801928 /nfs/dbraw/zinc/80/19/28/562801928.db2.gz FJQQNUNHIKUNAC-YTTGMZPUSA-N -1 1 571.718 6.430 1 0 KKAFMM O=C([O-])CCCCC[N@@H+](CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000096938317 562804473 /nfs/dbraw/zinc/80/44/73/562804473.db2.gz FAQWCVWNYYHCIR-UHFFFAOYSA-N -1 1 579.737 7.439 1 0 KKAFMM O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)c1)Nc1ccc(Cl)c(Cl)c1 ZINC000096939210 562804680 /nfs/dbraw/zinc/80/46/80/562804680.db2.gz QUTMLLZVTGYXRA-UHFFFAOYSA-N -1 1 550.833 7.911 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)N(c2ccccc2)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccccc2)cc1OC(C)=O ZINC000098082574 562805265 /nfs/dbraw/zinc/80/52/65/562805265.db2.gz YEPLIMBHURNANV-LSDHQDQOSA-N -1 1 620.683 6.869 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000100764411 562807793 /nfs/dbraw/zinc/80/77/93/562807793.db2.gz FEGPWHLGQBDXBX-DEOSSOPVSA-N -1 1 514.043 6.001 1 0 KKAFMM Cn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455485 562810743 /nfs/dbraw/zinc/81/07/43/562810743.db2.gz UFYRDSYYSNLTNS-WMMMYUQOSA-N -1 1 577.354 5.231 1 0 KKAFMM Cn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455485 562810744 /nfs/dbraw/zinc/81/07/44/562810744.db2.gz UFYRDSYYSNLTNS-WMMMYUQOSA-N -1 1 577.354 5.231 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000102226847 562812974 /nfs/dbraw/zinc/81/29/74/562812974.db2.gz CMIDXRRKZXDMQP-HKBQPEDESA-N -1 1 569.723 6.942 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000103154674 562814555 /nfs/dbraw/zinc/81/45/55/562814555.db2.gz SPUKSKIBIOTREC-GRKNLSHJSA-N -1 1 508.625 7.545 1 0 KKAFMM Cc1[n-][nH]c(=O)c1C(c1c2cc(C)ccc2[nH]c1-c1ccccc1)c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000103157455 562814566 /nfs/dbraw/zinc/81/45/66/562814566.db2.gz BULFSIYUOXZDSP-GDLZYMKVSA-N -1 1 522.652 7.854 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@H](c3c(C)[n-][nH]c3=O)c3c4cc(Cl)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103163046 562814606 /nfs/dbraw/zinc/81/46/06/562814606.db2.gz JCZGNBXWBWAIFS-GRKNLSHJSA-N -1 1 559.069 7.899 1 0 KKAFMM Cc1cc2c(c(Oc3cccc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(c1ccccc1)C2=O ZINC000103236946 562818930 /nfs/dbraw/zinc/81/89/30/562818930.db2.gz PAZIYVLFJMEHAP-UHFFFAOYSA-N -1 1 519.966 5.437 1 0 KKAFMM COc1ncc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000103264419 562821927 /nfs/dbraw/zinc/82/19/27/562821927.db2.gz QQCJQRGQHJYFGI-UHFFFAOYSA-N -1 1 577.613 5.241 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccccc2C(C)C)cc1OC(C)=O ZINC000103276970 562823232 /nfs/dbraw/zinc/82/32/32/562823232.db2.gz FTMKSUZSXNEFTG-FBMGVBCBSA-N -1 1 586.666 6.267 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccccc2)cc1OC(C)=O ZINC000103294024 562824390 /nfs/dbraw/zinc/82/43/90/562824390.db2.gz UGICWTHOSARLOE-BMRADRMJSA-N -1 1 544.585 5.143 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(OC)c(OC)c2)C1=O ZINC000114058442 562827392 /nfs/dbraw/zinc/82/73/92/562827392.db2.gz LQLBWDAHPMMKFQ-RUZDIDTESA-N -1 1 606.560 5.595 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccccc2OC)C1=O ZINC000114058592 562827454 /nfs/dbraw/zinc/82/74/54/562827454.db2.gz BBPQPDJLJSYDRC-DEOSSOPVSA-N -1 1 576.534 5.586 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O ZINC000114059052 562827503 /nfs/dbraw/zinc/82/75/03/562827503.db2.gz IVZHAMUPJCMLIY-QHCPKHFHSA-N -1 1 580.953 6.231 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000114059207 562827513 /nfs/dbraw/zinc/82/75/13/562827513.db2.gz CPQCGFUJBVRNLS-AREMUKBSSA-N -1 1 604.588 6.365 1 0 KKAFMM Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc([C@H]2C[C@@H]2c2ccc(-c3nn[n-]n3)nc2)c(Cl)c1 ZINC000115373711 562828837 /nfs/dbraw/zinc/82/88/37/562828837.db2.gz LLAYWKQGNBCRJZ-RTBURBONSA-N -1 1 579.875 7.604 1 0 KKAFMM Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc([C@H]2C[C@H]2c2ccc(-c3nn[n-]n3)nc2)c(Cl)c1 ZINC000115373715 562828880 /nfs/dbraw/zinc/82/88/80/562828880.db2.gz LLAYWKQGNBCRJZ-RBUKOAKNSA-N -1 1 579.875 7.604 1 0 KKAFMM Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(N)CCCc4cc(C(=O)[O-])ccc43)s2)c1 ZINC000141943158 562833845 /nfs/dbraw/zinc/83/38/45/562833845.db2.gz REBVQEZFKMRYTN-RUZDIDTESA-N -1 1 525.556 5.908 1 0 KKAFMM CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000147374908 562839318 /nfs/dbraw/zinc/83/93/18/562839318.db2.gz GUJUTYDTGYGUNR-RAHWXXEKSA-N -1 1 596.563 6.152 1 0 KKAFMM CCCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000150545249 562844390 /nfs/dbraw/zinc/84/43/90/562844390.db2.gz JTQRIZQNRZXQFL-RLANJUCJSA-N -1 1 648.568 6.122 1 0 KKAFMM CCCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000150545249 562844391 /nfs/dbraw/zinc/84/43/91/562844391.db2.gz JTQRIZQNRZXQFL-RLANJUCJSA-N -1 1 648.568 6.122 1 0 KKAFMM Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](CN6CCN(c7ccccn7)CC6)S[C@@H]5c5ccccc5C(=O)[O-])cc4)nc(N(C)C)n3)ccc12 ZINC000150588784 562846035 /nfs/dbraw/zinc/84/60/35/562846035.db2.gz INXISOBOYJJYER-DYKQPOOOSA-N -1 1 785.887 5.951 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)N[C@@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000163887048 562849457 /nfs/dbraw/zinc/84/94/57/562849457.db2.gz SBBYIMLVDJCKGK-ARZXGFDFSA-N -1 1 644.653 7.093 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CCN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c1 ZINC000164574576 562849626 /nfs/dbraw/zinc/84/96/26/562849626.db2.gz HCAQPWPAUIJXRT-SSEXGKCCSA-N -1 1 652.632 7.541 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cn3)C2=O)c(O)c1 ZINC000164535164 562849633 /nfs/dbraw/zinc/84/96/33/562849633.db2.gz PFNIPVRYLSNESB-LJAQVGFWSA-N -1 1 683.602 6.281 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cn3)C2=O)c(O)c1 ZINC000164535064 562849659 /nfs/dbraw/zinc/84/96/59/562849659.db2.gz PFNIPVRYLSNESB-GDLZYMKVSA-N -1 1 683.602 6.281 1 0 KKAFMM CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc([N-]S(=O)(=O)c3c(F)cccc3F)c2Cl)n1 ZINC000168924879 562851583 /nfs/dbraw/zinc/85/15/83/562851583.db2.gz ZROPISXBHMLTRK-UHFFFAOYSA-N -1 1 534.951 5.324 1 0 KKAFMM CC1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000169312980 562855552 /nfs/dbraw/zinc/85/55/52/562855552.db2.gz SFOQNXCTRWOOCM-HFZWTBJMSA-N -1 1 610.590 6.542 1 0 KKAFMM COc1ccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[n-]n4)cc3)C2=O)cc1 ZINC000169312976 562855567 /nfs/dbraw/zinc/85/55/67/562855567.db2.gz CLUJBHXFHKEVAR-ZLMSPKLFSA-N -1 1 613.807 6.270 1 0 KKAFMM CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc([O-])c(CCO)c(=O)o1)CO ZINC000169317270 562855936 /nfs/dbraw/zinc/85/59/36/562855936.db2.gz FFTOWXZOJFEINY-TYLXIHGTSA-N -1 1 504.708 5.573 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2-c2cc3cc(C)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169323487 562857077 /nfs/dbraw/zinc/85/70/77/562857077.db2.gz WZSCTOWSBFZFIS-UHFFFAOYSA-N -1 1 544.698 6.580 1 0 KKAFMM Cc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2nc[nH]c2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 ZINC000169341186 562860757 /nfs/dbraw/zinc/86/07/57/562860757.db2.gz PHFKPWXZSBNUHD-UHFFFAOYSA-N -1 1 625.755 5.643 1 0 KKAFMM O=C(NCc1ccc(F)cc1F)c1c(=O)n([O-])c2ncccc2c1Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000169351996 562863048 /nfs/dbraw/zinc/86/30/48/562863048.db2.gz PXMNFKGEBDWRPL-UHFFFAOYSA-N -1 1 510.500 5.157 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695838 562865805 /nfs/dbraw/zinc/86/58/05/562865805.db2.gz DZRXXQCKCNGFIH-YADHBBJMSA-N -1 1 501.526 6.120 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695840 562865820 /nfs/dbraw/zinc/86/58/20/562865820.db2.gz DZRXXQCKCNGFIH-FGZHOGPDSA-N -1 1 501.526 6.120 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169696005 562865900 /nfs/dbraw/zinc/86/59/00/562865900.db2.gz ARKSTEFJRVTLLL-DNQXCXABSA-N -1 1 515.553 6.511 1 0 KKAFMM CCCCn1nc(C(C)(C)C)sc1=NC(=O)c1cc(C(F)(F)F)ccc1O[N-]C(=O)OC(C)(C)C ZINC000169708254 562870181 /nfs/dbraw/zinc/87/01/81/562870181.db2.gz ZFNMPWYYVXVYGG-ZXVVBBHZSA-N -1 1 516.586 5.621 1 0 KKAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccc(C(F)(F)F)cc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711097 562870820 /nfs/dbraw/zinc/87/08/20/562870820.db2.gz PWRQBZYEPFYDRA-UHFFFAOYSA-N -1 1 588.542 5.103 1 0 KKAFMM O=C(c1cnc2ccc(-c3cc(F)c([O-])c(Cl)c3)cc2c1Nc1ccc(CN2CCCC2)nc1)C1CC1 ZINC000203987843 562874263 /nfs/dbraw/zinc/87/42/63/562874263.db2.gz MFYQVJKGQJCCIX-UHFFFAOYSA-N -1 1 517.004 6.727 1 0 KKAFMM Cc1c(CC(=O)[O-])cc2ccc(Cl)cc2c1-c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000205730397 562875842 /nfs/dbraw/zinc/87/58/42/562875842.db2.gz JKRRZDGZYRDIJE-UHFFFAOYSA-N -1 1 533.955 6.915 1 0 KKAFMM CN1CCN(c2cc(C(F)(F)F)ccc2-c2cccc3cc(S(=O)(=O)[N-]c4nccs4)ccc32)CC1 ZINC000206149368 562876369 /nfs/dbraw/zinc/87/63/69/562876369.db2.gz HQTBVKMBDDECNF-UHFFFAOYSA-N -1 1 532.613 5.535 1 0 KKAFMM CCN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc3n1C2 ZINC000222512075 562879873 /nfs/dbraw/zinc/87/98/73/562879873.db2.gz MTTZZZXOFXUQFU-JNNSWRJTSA-N -1 1 673.880 5.083 1 0 KKAFMM COc1ccc([C@@H]2SCC(=O)N2n2c(Cc3ccccc3Nc3c(Cl)cccc3Cl)n[n-]c2=S)cc1 ZINC000299829109 562884710 /nfs/dbraw/zinc/88/47/10/562884710.db2.gz KOJGLQXUZFPYAE-DEOSSOPVSA-N -1 1 558.516 6.501 1 0 KKAFMM CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653663056 562905901 /nfs/dbraw/zinc/90/59/01/562905901.db2.gz LVCXBRULNAMCQF-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM CCCCCOc1cc([O-])c2c(=O)c(OCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653691274 562906781 /nfs/dbraw/zinc/90/67/81/562906781.db2.gz WCJSOTNEVAXCRM-DITALETJSA-N -1 1 620.695 6.891 1 0 KKAFMM CCCCCOc1cc([O-])c2c(=O)c(OCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653691273 562906808 /nfs/dbraw/zinc/90/68/08/562906808.db2.gz WCJSOTNEVAXCRM-BZKUTMRRSA-N -1 1 620.695 6.891 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000653701031 562907411 /nfs/dbraw/zinc/90/74/11/562907411.db2.gz GQPSVVAMVNMEAC-DHIFEGFHSA-N -1 1 570.550 5.038 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653706048 562907777 /nfs/dbraw/zinc/90/77/77/562907777.db2.gz WXSGYQCPUMNSNE-PDDLMNHVSA-N -1 1 564.587 5.418 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccc(F)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653709698 562908099 /nfs/dbraw/zinc/90/80/99/562908099.db2.gz LZNURXSBVXEBHU-UHFFFAOYSA-N -1 1 616.701 5.890 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccc(F)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653709698 562908100 /nfs/dbraw/zinc/90/81/00/562908100.db2.gz LZNURXSBVXEBHU-UHFFFAOYSA-N -1 1 616.701 5.890 1 0 KKAFMM CCCc1nc2c(cc(C(=O)Nc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653712778 562908202 /nfs/dbraw/zinc/90/82/02/562908202.db2.gz IJMNERSYDWVIIM-UHFFFAOYSA-N -1 1 570.657 6.030 1 0 KKAFMM CCCc1nc2c(cc(C(=O)Nc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653712778 562908203 /nfs/dbraw/zinc/90/82/03/562908203.db2.gz IJMNERSYDWVIIM-UHFFFAOYSA-N -1 1 570.657 6.030 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1 ZINC000653714717 562908451 /nfs/dbraw/zinc/90/84/51/562908451.db2.gz FYQBBUXBNJHKDJ-BLKZVQTQSA-N -1 1 587.521 5.811 1 0 KKAFMM CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653762343 562911372 /nfs/dbraw/zinc/91/13/72/562911372.db2.gz AGIRAUWGTYSFEY-UHFFFAOYSA-N -1 1 524.602 5.222 1 0 KKAFMM CN(Cc1cccc2ccccc21)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653767456 562911679 /nfs/dbraw/zinc/91/16/79/562911679.db2.gz AQYMYSJJYJRJCY-UHFFFAOYSA-N -1 1 522.626 6.432 1 0 KKAFMM COC(=O)c1nc2ccccc2c(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3[O-])cc2)n1 ZINC000653778075 562911963 /nfs/dbraw/zinc/91/19/63/562911963.db2.gz PABSUYDXHABXPY-UHFFFAOYSA-N -1 1 511.559 5.403 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([C@H](O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000653900936 562917514 /nfs/dbraw/zinc/91/75/14/562917514.db2.gz NUKARMLSXBVHLP-PDDLMNHVSA-N -1 1 668.631 7.031 1 0 KKAFMM CCCCC[C@@H]1C=C[C@H](CCCC[C@H]2CC[C@@H](c3ccc[nH]3)[C@@H]3C[C@H](Cc4ccnc(N)c4)C[C@@]3(O)CC[C@H](O)[C@H]2C(=O)[O-])[C@@H](O)C1 ZINC000085492406 565127322 /nfs/dbraw/zinc/12/73/22/565127322.db2.gz JEEUPORDACYGHR-MYPOEDOWSA-N -1 1 648.909 6.807 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253655899 551090232 /nfs/dbraw/zinc/09/02/32/551090232.db2.gz MTBJTQZAQADZQL-PQNGQFLHSA-N -1 1 570.616 6.085 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253655899 551090233 /nfs/dbraw/zinc/09/02/33/551090233.db2.gz MTBJTQZAQADZQL-PQNGQFLHSA-N -1 1 570.616 6.085 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253655893 551090245 /nfs/dbraw/zinc/09/02/45/551090245.db2.gz MTBJTQZAQADZQL-HFMPRLQTSA-N -1 1 570.616 6.085 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253655893 551090246 /nfs/dbraw/zinc/09/02/46/551090246.db2.gz MTBJTQZAQADZQL-HFMPRLQTSA-N -1 1 570.616 6.085 1 0 KKAFMM Cn1cnc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1 ZINC000003815636 561682880 /nfs/dbraw/zinc/68/28/80/561682880.db2.gz IMXXWUHDQINZEB-SANMLTNESA-N -1 1 523.655 5.105 1 0 KKAFMM CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[NH+](CC(=O)[O-])CC(=O)[O-])cc3)cc2)[C@H]1O ZINC000003985313 561692758 /nfs/dbraw/zinc/69/27/58/561692758.db2.gz SHYDCNJXLFKJLE-FZNHDDJXSA-N -1 1 694.891 5.950 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@H]4c4cccs4)n3)cc2)ccc1Cl ZINC000005579528 561696945 /nfs/dbraw/zinc/69/69/45/561696945.db2.gz FAPUZTLWQADRQD-PSLXWICFSA-N -1 1 578.162 6.502 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@@H]4c4cccs4)n3)cc2)ccc1Cl ZINC000005579538 561696973 /nfs/dbraw/zinc/69/69/73/561696973.db2.gz FAPUZTLWQADRQD-LFVRLGFBSA-N -1 1 578.162 6.502 1 0 KKAFMM COc1ccc2c([O-])c([C@@H](c3cccc(NS(=O)(=O)c4cccc5cccnc54)c3)C3CC3)c(=O)oc2c1 ZINC000014943332 561741377 /nfs/dbraw/zinc/74/13/77/561741377.db2.gz VIWOOVZGEDFUGH-RUZDIDTESA-N -1 1 528.586 5.398 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2ccccc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014208917 561737704 /nfs/dbraw/zinc/73/77/04/561737704.db2.gz GGTAZNWAYMFTSE-KAYWLYCHSA-N -1 1 612.695 6.001 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943509 561741881 /nfs/dbraw/zinc/74/18/81/561741881.db2.gz QOWUCUBSJPNTJS-IKSSWHGMSA-N -1 1 560.691 6.475 1 0 KKAFMM O=C1C[C@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000014955278 561747392 /nfs/dbraw/zinc/74/73/92/561747392.db2.gz YAYDJMKEWVNQFY-RBBKRZOGSA-N -1 1 538.054 5.953 1 0 KKAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4Cl)c3O)[nH]c2c1 ZINC000014956973 561747771 /nfs/dbraw/zinc/74/77/71/561747771.db2.gz ZRDAQBSVCRLNEI-GFCCVEGCSA-N -1 1 547.782 5.490 1 0 KKAFMM CC[NH+](CC)CCCNc1cc(Cl)c(F)cc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964582 561749292 /nfs/dbraw/zinc/74/92/92/561749292.db2.gz ZUIIROIYLCUMAG-UHFFFAOYSA-N -1 1 512.047 5.001 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[N@@H+](CC[P@](=O)([O-])C(C)(C)P(=O)([O-])O)Cc1ccccc1 ZINC000026171063 561769929 /nfs/dbraw/zinc/76/99/29/561769929.db2.gz JSOKBWBUFQHMAK-DFYPRORVSA-N -1 1 525.607 7.092 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[NH+](CC[P@](=O)([O-])C(C)(C)[P@@](=O)([O-])O)Cc1ccccc1 ZINC000026171063 561769930 /nfs/dbraw/zinc/76/99/30/561769930.db2.gz JSOKBWBUFQHMAK-DFYPRORVSA-N -1 1 525.607 7.092 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[NH+](CC[P@](=O)([O-])C(C)(C)[P@](=O)([O-])O)Cc1ccccc1 ZINC000026171063 561769931 /nfs/dbraw/zinc/76/99/31/561769931.db2.gz JSOKBWBUFQHMAK-DFYPRORVSA-N -1 1 525.607 7.092 1 0 KKAFMM COc1ccc([C@@H](CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)cc1 ZINC000026746869 561818889 /nfs/dbraw/zinc/81/88/89/561818889.db2.gz SWSPNKVLDQNLHI-UUWRZZSWSA-N -1 1 653.776 6.532 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)c2ccc(C)cc2)CC1 ZINC000026748496 561819278 /nfs/dbraw/zinc/81/92/78/561819278.db2.gz FLNMMUJYTWBGSI-UUWRZZSWSA-N -1 1 637.777 6.832 1 0 KKAFMM CCc1ccccc1[C@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C ZINC000027204120 561845608 /nfs/dbraw/zinc/84/56/08/561845608.db2.gz ITIIXFMHUJLFHC-BFVGSACRSA-N -1 1 678.826 6.837 1 0 KKAFMM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(CC)c(F)c1 ZINC000027320588 561852583 /nfs/dbraw/zinc/85/25/83/561852583.db2.gz NRDKXLWFPVYSKL-DQWNXYKBSA-N -1 1 540.676 5.429 1 0 KKAFMM O=C([O-])c1ccc(S(=O)(=O)Cc2cccc([C@@H](c3c(=O)oc4c(c3O)CCCCCC4)C3CC3)c2)cc1 ZINC000027330097 561854652 /nfs/dbraw/zinc/85/46/52/561854652.db2.gz DJIHQKUFYTXKJR-VWLOTQADSA-N -1 1 522.619 5.218 1 0 KKAFMM [O-]c1c(Br)c(Br)c(Br)cc1Nc1cc(Br)c(Br)c(Br)c1O ZINC000027562716 561871013 /nfs/dbraw/zinc/87/10/13/561871013.db2.gz VJQKZSPSPGXFNO-UHFFFAOYSA-N -1 1 674.601 7.416 1 0 KKAFMM [NH3+][C@H](Cc1cc(I)c(Oc2cc(Br)c([O-])c3ccccc23)c(I)c1)C(=O)[O-] ZINC000027880892 561889079 /nfs/dbraw/zinc/88/90/79/561889079.db2.gz JWMZHCTUYGSKFH-OAHLLOKOSA-N -1 1 654.036 5.264 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])[C@H](C)NCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230462 561908982 /nfs/dbraw/zinc/90/89/82/561908982.db2.gz ZBQHXFYPSULVDX-YRGIIOSFSA-N -1 1 563.679 5.811 1 0 KKAFMM O=C([O-])C[C@@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1 ZINC000028569744 561938372 /nfs/dbraw/zinc/93/83/72/561938372.db2.gz OLQOZUUGUUUOMF-HXUWFJFHSA-N -1 1 504.681 5.996 1 0 KKAFMM COc1cc(O)ccc1CC[C@@H](c1ccc(O)cc1)c1cc(CCC(=O)c2ccc([O-])cc2)c(OC)cc1OC ZINC000028968090 561985492 /nfs/dbraw/zinc/98/54/92/561985492.db2.gz QFWXEYRQNKRQDH-NDEPHWFRSA-N -1 1 542.628 6.409 1 0 in-vivo KKAFMM CC(C)=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1C)O2 ZINC000034621403 562039258 /nfs/dbraw/zinc/03/92/58/562039258.db2.gz RWISIGCRZMGSRR-KYAXXYLDSA-N -1 1 521.679 6.752 1 0 KKAFMM CN(CC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1)Cc1n[nH]c(=O)[n-]1 ZINC000036324321 562055425 /nfs/dbraw/zinc/05/54/25/562055425.db2.gz WKVJTXKYRCNGPX-HARLFGEKSA-N -1 1 542.524 6.149 1 0 KKAFMM CC(C)(C)c1cccc2nc([C@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c21 ZINC000036748837 562061100 /nfs/dbraw/zinc/06/11/00/562061100.db2.gz WFKUERJADOZONT-XZWHSSHBSA-N -1 1 642.803 6.521 1 0 KKAFMM CC(C)(C)c1cccc2nc([C@@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c21 ZINC000036748834 562061119 /nfs/dbraw/zinc/06/11/19/562061119.db2.gz WFKUERJADOZONT-IHLOFXLRSA-N -1 1 642.803 6.521 1 0 KKAFMM COc1ccc([C@@H]2Oc3cc4c(c(O)c3[C@H]2C(=O)c2ccc([O-])cc2O)C(=O)C[C@@H](c2ccc(O)cc2)O4)cc1 ZINC000095909349 560060017 /nfs/dbraw/zinc/06/00/17/560060017.db2.gz YBNWSGJTIRDUAL-UEACAHGMSA-N -1 1 540.524 5.324 1 0 biogenic,in-vitro KKAFMM COc1cc([O-])c([C@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c2c1C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000059777556 560082221 /nfs/dbraw/zinc/08/22/21/560082221.db2.gz IVPRDSPYDXWXMB-XQSBVDJHSA-N -1 1 582.649 6.296 1 0 biogenic,in-vitro KKAFMM Cc1ccnc(NCC2CCN(c3ccc(C[C@@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)[O-])cc3)CC2)c1 ZINC000043171690 562646518 /nfs/dbraw/zinc/64/65/18/562646518.db2.gz RJFWKMUAMBANKC-HHHXNRCGSA-N -1 1 514.670 5.069 1 0 KKAFMM CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045358542 562661989 /nfs/dbraw/zinc/66/19/89/562661989.db2.gz JPYSCTNQOYSJRQ-YHYVQYDKSA-N -1 1 516.526 7.525 1 0 KKAFMM Cc1ccc(NC(=O)c2[n-]c(C(F)(F)F)nc2-c2cccc(C(F)(F)F)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049757329 562675908 /nfs/dbraw/zinc/67/59/08/562675908.db2.gz BEBDPHBABYIMCG-UHFFFAOYSA-N -1 1 586.496 6.666 1 0 KKAFMM CC1CCN(CCS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1 ZINC000049833121 562687514 /nfs/dbraw/zinc/68/75/14/562687514.db2.gz PEFYZSTZQCHKRS-UHFFFAOYSA-N -1 1 714.328 7.446 1 0 KKAFMM COC(=O)Cc1ccc(NS(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1 ZINC000049898430 562692542 /nfs/dbraw/zinc/69/25/42/562692542.db2.gz OTJAFVIFFQBYTJ-FQLXRVMXSA-N -1 1 684.758 5.717 1 0 KKAFMM COc1cc(CC(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1[N-]S(C)(=O)=O ZINC000064448551 562705547 /nfs/dbraw/zinc/70/55/47/562705547.db2.gz ZWQUIHRYWFHBIK-FQEVSTJZSA-N -1 1 625.626 5.234 1 0 KKAFMM O=C1OC=C2Nc3c4cc(O)ccc4ccc3[C@@H](c3cc(Br)cc(Br)c3[O-])C12 ZINC000071296084 562717397 /nfs/dbraw/zinc/71/73/97/562717397.db2.gz RMQIEUQQCDYBOE-KRWDZBQOSA-N -1 1 503.146 5.144 1 0 KKAFMM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)OCc1ccc(OCc2c(-c3ccccc3)no[n+]2[O-])cc1 ZINC000066100617 562711301 /nfs/dbraw/zinc/71/13/01/562711301.db2.gz AZMUSKQHDHCZOM-UHFFFAOYSA-N -1 1 592.560 5.155 1 0 KKAFMM O=C(COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)OCc1ccc(OCc2c(-c3ccccc3)no[n+]2[O-])cc1 ZINC000066100617 562711302 /nfs/dbraw/zinc/71/13/02/562711302.db2.gz AZMUSKQHDHCZOM-UHFFFAOYSA-N -1 1 592.560 5.155 1 0 KKAFMM Cn1c2cc(C(=O)N[C@]3(C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4)CCCN(C)C3)ccc2c(C2CCCCC2)c1-c1ccccn1 ZINC000071333314 562719462 /nfs/dbraw/zinc/71/94/62/562719462.db2.gz GWOLZGVCSHOLQV-IZLFTEHWSA-N -1 1 619.766 6.219 1 0 KKAFMM O=C(Nc1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)c(OCc3ccc(C(F)(F)F)cc3)c2)cc1)c1cccc(C(F)(F)F)c1 ZINC000072109239 562721554 /nfs/dbraw/zinc/72/15/54/562721554.db2.gz KYXBMBPNISUIKC-MBTHVWNTSA-N -1 1 672.603 8.458 1 0 KKAFMM N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc(Cl)cc1 ZINC000072120022 562723980 /nfs/dbraw/zinc/72/39/80/562723980.db2.gz PZXJPIFUPQURTA-YTMVLYRLSA-N -1 1 620.533 5.897 1 0 KKAFMM CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc([N-]S(=O)(=O)c5ccccc5)c4)n3)cn2)CC1 ZINC000072178343 562732026 /nfs/dbraw/zinc/73/20/26/562732026.db2.gz SSDZABHFZHOZNH-UHFFFAOYSA-N -1 1 654.822 5.998 1 0 KKAFMM [O-]c1cc(Br)cc2c1Oc1cccc(c1)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 ZINC000073294373 562737600 /nfs/dbraw/zinc/73/76/00/562737600.db2.gz RILRENZAVQTQQK-UHFFFAOYSA-N -1 1 503.392 7.329 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)OC(C)(C)C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000073295827 562737715 /nfs/dbraw/zinc/73/77/15/562737715.db2.gz BBFBMVNPMTVCAA-KZPRGQRESA-N -1 1 539.650 6.412 1 0 KKAFMM CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4OCCO)n3c2)n(-c2ccc(Cl)c([O-])c2)n1 ZINC000082157507 562740914 /nfs/dbraw/zinc/74/09/14/562740914.db2.gz YZIOCZKJVWYLEG-UHFFFAOYSA-N -1 1 684.222 7.083 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@@H]4c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000082178803 562741799 /nfs/dbraw/zinc/74/17/99/562741799.db2.gz RVGFVNHBHQISPF-PKHCJMHPSA-N -1 1 664.230 8.232 1 0 KKAFMM O=S(=O)([N-]c1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)c1ccc(Br)cc1 ZINC000084615245 562744449 /nfs/dbraw/zinc/74/44/49/562744449.db2.gz IOGMAFNRQAAPAV-UHFFFAOYSA-N -1 1 549.372 6.469 1 0 KKAFMM CC(C)=CCC1(CC=C(C)C)C(=O)[C@](O)(CC=C(C)C)C(=O)c2oc3cc4c(c([O-])c3c(=O)c21)C=CC(C)(C)O4 ZINC000084617166 562744777 /nfs/dbraw/zinc/74/47/77/562744777.db2.gz JSDUZPVYJLXUCC-XIFFEERXSA-N -1 1 546.660 6.486 1 0 KKAFMM Cc1[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c(C)c1C(=O)[O-] ZINC000084652351 562746508 /nfs/dbraw/zinc/74/65/08/562746508.db2.gz LGVBHZJPCVEXMU-VEILYXNESA-N -1 1 658.681 6.589 1 0 KKAFMM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)cc1)C(=O)N2c1cc(C(F)(F)F)ncn1 ZINC000084705298 562749872 /nfs/dbraw/zinc/74/98/72/562749872.db2.gz CVJHUBCBROARAB-UHFFFAOYSA-N -1 1 630.627 5.880 1 0 KKAFMM CC(C)(O)CCC[C@H](C/C=C\C([O-])(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000084759248 562752864 /nfs/dbraw/zinc/75/28/64/562752864.db2.gz DYVJMGSNEGYTHK-AMWSLVFISA-N -1 1 596.693 7.321 1 0 KKAFMM CC[NH2+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000095538320 562754673 /nfs/dbraw/zinc/75/46/73/562754673.db2.gz HRNSODLWWQUGEP-CQSZACIVSA-N -1 1 804.926 5.208 1 0 KKAFMM CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2[O-])n3Cc2ccc(=O)[nH]c2)n1 ZINC000095560943 562763220 /nfs/dbraw/zinc/76/32/20/562763220.db2.gz PZVUWVCHHLWSLF-UHFFFAOYSA-N -1 1 616.600 5.874 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095570026 562767844 /nfs/dbraw/zinc/76/78/44/562767844.db2.gz YZMLAJAJDAADFD-ZHBPACGQSA-N -1 1 745.295 5.829 3 0 KKAFMM Cc1cc(S(=O)(=O)[N-]c2cccc(-c3cc(C)c(C(=O)N(C)[C@H](CC[NH+](C)C)C(=O)[O-])c(C)c3)c2)c(C)cc1Cl ZINC000095572876 562769511 /nfs/dbraw/zinc/76/95/11/562769511.db2.gz LDWAKTDSZSERFS-AREMUKBSSA-N -1 1 586.154 5.518 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000095573192 562769622 /nfs/dbraw/zinc/76/96/22/562769622.db2.gz OASCTLLDGVQUOK-QFIPXVFZSA-N -1 1 528.346 5.006 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000095574871 562770092 /nfs/dbraw/zinc/77/00/92/562770092.db2.gz LBPSOJVNEKXIBA-OAQYLSRUSA-N -1 1 577.216 5.759 1 0 KKAFMM COC(=O)[C@H](C)NC(=O)c1c(C)cc(-c2cccc([N-]S(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C ZINC000095578675 562771351 /nfs/dbraw/zinc/77/13/51/562771351.db2.gz GSYUBMROVDFFJL-IBGZPJMESA-N -1 1 529.058 5.333 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095602729 562780189 /nfs/dbraw/zinc/78/01/89/562780189.db2.gz MRJBAMIQPRJKPV-RUJGDQLBSA-N -1 1 740.316 5.396 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095603729 562780652 /nfs/dbraw/zinc/78/06/52/562780652.db2.gz YLHWQLLXMYLPCS-IIOCKGBISA-N -1 1 751.346 7.253 1 0 KKAFMM Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095604315 562780928 /nfs/dbraw/zinc/78/09/28/562780928.db2.gz VVMLJOLDPBRLSP-CBUCOWSNSA-N -1 1 736.353 5.565 1 0 KKAFMM CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(C=C3SC(=O)[N-]C3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1 ZINC000095608066 562783329 /nfs/dbraw/zinc/78/33/29/562783329.db2.gz CSFDFVPOTXBNHQ-UMALNLIZSA-N -1 1 784.704 7.434 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](OCc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000095614375 562786569 /nfs/dbraw/zinc/78/65/69/562786569.db2.gz KRUHXKUHSNAXLQ-YWQLYGLQSA-N -1 1 755.893 8.283 1 0 KKAFMM O=C(Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)N1CCCCC1 ZINC000095617323 562787961 /nfs/dbraw/zinc/78/79/61/562787961.db2.gz FMPXCSHZYQBBFA-UHFFFAOYSA-N -1 1 814.965 6.158 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(C(=O)[O-])cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095750076 562788817 /nfs/dbraw/zinc/78/88/17/562788817.db2.gz YXHKERWYZAWNCQ-FXKJGQKXSA-N -1 1 716.297 5.767 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095750076 562788818 /nfs/dbraw/zinc/78/88/18/562788818.db2.gz YXHKERWYZAWNCQ-FXKJGQKXSA-N -1 1 716.297 5.767 1 0 KKAFMM O=C([O-])CCCC[N@@H+](CCc1ccccc1OCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000096938315 562804456 /nfs/dbraw/zinc/80/44/56/562804456.db2.gz HDEJAHSNQQTKIN-UHFFFAOYSA-N -1 1 643.780 8.509 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccccc2C)cc1OC(C)=O ZINC000098085032 562805776 /nfs/dbraw/zinc/80/57/76/562805776.db2.gz ONWSJXPBAJTUKN-BMRADRMJSA-N -1 1 558.612 5.452 1 0 KKAFMM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1O ZINC000100471069 562807145 /nfs/dbraw/zinc/80/71/45/562807145.db2.gz BORCESQTPHKPLS-NSOVKSMOSA-N -1 1 508.622 5.787 3 0 KKAFMM CCOc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 ZINC000101181029 562809697 /nfs/dbraw/zinc/80/96/97/562809697.db2.gz KCFUGYPJZJORQH-UHFFFAOYSA-N -1 1 515.573 5.668 1 0 KKAFMM Cc1ccccc1C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000103238879 562819185 /nfs/dbraw/zinc/81/91/85/562819185.db2.gz IDZPDGNBPKADKC-OAQYLSRUSA-N -1 1 578.600 5.491 1 0 KKAFMM COc1ncc(-c2ccc3nc(N)n(-c4ccc(C(F)(F)F)cc4)c(=O)c3c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000103264415 562821920 /nfs/dbraw/zinc/82/19/20/562821920.db2.gz KJVHQZBJZUVKEB-UHFFFAOYSA-N -1 1 603.529 5.136 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)N(c2cccc3c2cccc3S(=O)(=O)[N-]c2ccccc2)C(F)(F)F)cc1OC(C)=O ZINC000103272859 562823100 /nfs/dbraw/zinc/82/31/00/562823100.db2.gz QAFRMNGDISSWLY-BMRADRMJSA-N -1 1 612.582 6.057 1 0 KKAFMM CCCc1ccc([N-]S(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)cccc32)cc1 ZINC000103280053 562823459 /nfs/dbraw/zinc/82/34/59/562823459.db2.gz OCJVHNYXWSBCHC-XDJHFCHBSA-N -1 1 586.666 6.096 1 0 KKAFMM CCCCCC[C@H](C)C/C(C)=C\[C@@H](/C=C(C)/C=C/[C@H](O)C(C)(C)c1cc([O-])c(CCO)c(=O)o1)CO ZINC000103288334 562823913 /nfs/dbraw/zinc/82/39/13/562823913.db2.gz FFTOWXZOJFEINY-UZLQGJCUSA-N -1 1 504.708 5.573 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1OC(C)=O ZINC000103292679 562824316 /nfs/dbraw/zinc/82/43/16/562824316.db2.gz WWGRGCKXJYUDJR-MHWRWJLKSA-N -1 1 579.030 5.797 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(C(C)C)cc2)C1=O ZINC000114059504 562827459 /nfs/dbraw/zinc/82/74/59/562827459.db2.gz WFUKSWRXHHZJPS-GDLZYMKVSA-N -1 1 630.670 7.653 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O ZINC000114059051 562827471 /nfs/dbraw/zinc/82/74/71/562827471.db2.gz IVZHAMUPJCMLIY-HSZRJFAPSA-N -1 1 580.953 6.231 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000114059704 562827481 /nfs/dbraw/zinc/82/74/81/562827481.db2.gz UEWFCKBEUKEKMB-GDLZYMKVSA-N -1 1 622.606 7.245 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O ZINC000114059743 562827515 /nfs/dbraw/zinc/82/75/15/562827515.db2.gz SGRHEZHVPGWMIH-XMMPIXPASA-N -1 1 576.534 5.586 1 0 KKAFMM O=C([O-])CCCN1C[C@H](c2nn[nH]n2)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140022999 562832879 /nfs/dbraw/zinc/83/28/79/562832879.db2.gz ULSLRSDZZLBPFE-ZUMFDBBVSA-N -1 1 539.636 5.577 1 0 KKAFMM CC(C)n1nc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c2cc(OCc3ccccc3)ccc21 ZINC000144550803 562836419 /nfs/dbraw/zinc/83/64/19/562836419.db2.gz ARPDSIZWXRYMMA-UHFFFAOYSA-N -1 1 554.647 5.886 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4c(Cc5cc(F)c(F)cc5F)nn(-c5ccccc5)c4Cl)CC3)OC2=O)cc1 ZINC000144591388 562836488 /nfs/dbraw/zinc/83/64/88/562836488.db2.gz LGZUUEZFLLZWRI-UHFFFAOYSA-N -1 1 611.020 6.223 1 0 KKAFMM CCC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000146545912 562838664 /nfs/dbraw/zinc/83/86/64/562838664.db2.gz SGDOKPUSXQWQSV-ZBYWYFIHSA-N -1 1 610.590 6.542 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000150534233 562843879 /nfs/dbraw/zinc/84/38/79/562843879.db2.gz MRJBAMIQPRJKPV-CVBAWMJOSA-N -1 1 740.316 5.396 1 0 KKAFMM O=C(CS(=O)(=O)[N-]c1nc2ccc(Oc3ccccc3)cc2s1)C1C(=O)N2c3ccc(Oc4ccccc4)cc3SC2=NS1(=O)=O ZINC000150564602 562844961 /nfs/dbraw/zinc/84/49/61/562844961.db2.gz TURKHEFJECDNHR-SOYKGTTHSA-N -1 1 692.778 6.231 1 0 KKAFMM Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](CN6CCN(c7ccccn7)CC6)S[C@H]5c5ccccc5C(=O)[O-])cc4)nc(N(C)C)n3)ccc12 ZINC000150588782 562846007 /nfs/dbraw/zinc/84/60/07/562846007.db2.gz INXISOBOYJJYER-WNOXWKSXSA-N -1 1 785.887 5.951 1 0 KKAFMM CS(=O)(=O)[N-]c1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1CO ZINC000150603062 562847347 /nfs/dbraw/zinc/84/73/47/562847347.db2.gz OPTQGHCAPKNFRD-DEOSSOPVSA-N -1 1 647.480 5.022 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(Br)cc2)cc1OC(C)=O ZINC000150612720 562848587 /nfs/dbraw/zinc/84/85/87/562848587.db2.gz HFGMHJACKVEMIH-MHWRWJLKSA-N -1 1 623.481 5.906 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000163884513 562849472 /nfs/dbraw/zinc/84/94/72/562849472.db2.gz DFZLKVIVVZKYKP-LJAQVGFWSA-N -1 1 646.669 7.317 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1 ZINC000164573194 562849647 /nfs/dbraw/zinc/84/96/47/562849647.db2.gz JDMOAMFFFMHAGP-HKBQPEDESA-N -1 1 666.659 7.849 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C ZINC000169312984 562855570 /nfs/dbraw/zinc/85/55/70/562855570.db2.gz JXEGEOADVWSIAV-OAQYLSRUSA-N -1 1 556.498 5.372 1 0 KKAFMM COc1ccc(Cn2c(=S)[n-]c(=O)c(Cc3c(Cc4ccccc4)ccc4ccccc43)c2-c2ccccc2)cc1 ZINC000169321920 562856777 /nfs/dbraw/zinc/85/67/77/562856777.db2.gz NLCMYCWGRBLILH-UHFFFAOYSA-N -1 1 554.715 7.965 1 0 KKAFMM Cc1ccc(NC(=O)CSc2nc3ccc([N-]S(=O)(=O)c4ccc5ccncc5c4)cc3s2)cc1 ZINC000169326371 562857798 /nfs/dbraw/zinc/85/77/98/562857798.db2.gz FBLVHXBABXTEEI-UHFFFAOYSA-N -1 1 520.661 5.685 1 0 KKAFMM O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2s1)c1ccc2ccccc2c1 ZINC000169326363 562857811 /nfs/dbraw/zinc/85/78/11/562857811.db2.gz AGBWZFMLAKEDAY-UHFFFAOYSA-N -1 1 508.621 6.364 1 0 KKAFMM O=S(=O)([N-]CCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cc(Cl)sc1Cl ZINC000205535219 562875538 /nfs/dbraw/zinc/87/55/38/562875538.db2.gz QDFZSJCOWCITIQ-UHFFFAOYSA-N -1 1 501.888 6.314 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169695796 562865810 /nfs/dbraw/zinc/86/58/10/562865810.db2.gz AGQIFRRDOLHEFN-FCHUYYIVSA-N -1 1 501.526 6.120 1 0 KKAFMM Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)Nc5nnn[n-]5)ccc43)s2)c1 ZINC000169704407 562868966 /nfs/dbraw/zinc/86/89/66/562868966.db2.gz RKOFKUJSIQNSMM-AREMUKBSSA-N -1 1 593.595 5.009 1 0 KKAFMM Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc(C(=O)Nc5nn[n-]n5)ccc43)s2)c1 ZINC000169704407 562868967 /nfs/dbraw/zinc/86/89/67/562868967.db2.gz RKOFKUJSIQNSMM-AREMUKBSSA-N -1 1 593.595 5.009 1 0 KKAFMM CCN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc3n1C2 ZINC000222512003 562879876 /nfs/dbraw/zinc/87/98/76/562879876.db2.gz MTTZZZXOFXUQFU-LVOOPHLZSA-N -1 1 673.880 5.083 1 0 KKAFMM CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)nc4)ccc3c(=O)[n-]2)c1 ZINC000299837016 562887347 /nfs/dbraw/zinc/88/73/47/562887347.db2.gz OZJJONNFMCAYOG-UHFFFAOYSA-N -1 1 500.908 6.009 1 0 KKAFMM COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc1)CC2 ZINC000473135747 562900851 /nfs/dbraw/zinc/90/08/51/562900851.db2.gz KGNKSXKSIILYTN-UHFFFAOYSA-N -1 1 585.726 5.666 1 0 KKAFMM O=C(c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c2)s1)c1cccc(O)c1 ZINC000473144261 562901241 /nfs/dbraw/zinc/90/12/41/562901241.db2.gz ALZBLGWAYCLXEF-UHFFFAOYSA-N -1 1 514.422 5.915 1 0 KKAFMM CCC(=O)c1ccc2[nH]c(=NCCCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)sc2c1 ZINC000473156202 562902465 /nfs/dbraw/zinc/90/24/65/562902465.db2.gz SWYBHECUEYWLHF-UHFFFAOYSA-N -1 1 514.603 6.061 1 0 KKAFMM CN(Cc1cccc2ccccc21)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653663460 562905917 /nfs/dbraw/zinc/90/59/17/562905917.db2.gz QRVHAEYWDDFNIT-UHFFFAOYSA-N -1 1 516.597 6.370 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc2c(c1)CC[C@@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653685365 562906458 /nfs/dbraw/zinc/90/64/58/562906458.db2.gz NQONOXVHKBUDCJ-HKBQPEDESA-N -1 1 606.704 5.676 1 0 KKAFMM CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)[C@@H](N)CCC(=O)[O-])C(C)(C)[C@@H]3CC[C@]12C ZINC000653693944 562906915 /nfs/dbraw/zinc/90/69/15/562906915.db2.gz XFWXSQQBJVOWFI-HJAJTFGOSA-N -1 1 607.873 5.438 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653694229 562906942 /nfs/dbraw/zinc/90/69/42/562906942.db2.gz RLJXWYMANSDHRA-UHFFFAOYSA-N -1 1 628.737 5.759 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccc(OC)cc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653694229 562906943 /nfs/dbraw/zinc/90/69/43/562906943.db2.gz RLJXWYMANSDHRA-UHFFFAOYSA-N -1 1 628.737 5.759 1 0 KKAFMM CCCOc1cc([O-])c2c(=O)c(OCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653701097 562907511 /nfs/dbraw/zinc/90/75/11/562907511.db2.gz WPQBCUYBRTZYCY-GGXMVOPNSA-N -1 1 564.587 5.331 1 0 KKAFMM CCOc1ccc2nc(-c3ccc(N(Cc4cccnc4)C(=O)c4ccc(O)cc4[O-])cc3)c(C)cc2c1 ZINC000653747962 562910490 /nfs/dbraw/zinc/91/04/90/562910490.db2.gz KSZQDJRJEOAMGC-UHFFFAOYSA-N -1 1 505.574 6.262 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc(C(F)(F)F)nc3ccccc32)cc1 ZINC000653752867 562910768 /nfs/dbraw/zinc/91/07/68/562910768.db2.gz FVFCRSWZGMIZLJ-UHFFFAOYSA-N -1 1 516.479 5.969 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCC[C@@H]3C(F)(F)F)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653757312 562911062 /nfs/dbraw/zinc/91/10/62/562911062.db2.gz AEJYHTHOIUJQFV-HHHXNRCGSA-N -1 1 597.037 6.890 1 0 KKAFMM Cc1cnc(-c2cccc(F)c2)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653763571 562911491 /nfs/dbraw/zinc/91/14/91/562911491.db2.gz RFKNHVFODMEWLP-UHFFFAOYSA-N -1 1 505.549 6.516 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCCCC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653773209 562911841 /nfs/dbraw/zinc/91/18/41/562911841.db2.gz VJMIAPUUVMFMLC-UHFFFAOYSA-N -1 1 563.701 5.551 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653773265 562911885 /nfs/dbraw/zinc/91/18/85/562911885.db2.gz UPRKHNRGBDTKKR-UHFFFAOYSA-N -1 1 584.684 5.708 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653773265 562911886 /nfs/dbraw/zinc/91/18/86/562911886.db2.gz UPRKHNRGBDTKKR-UHFFFAOYSA-N -1 1 584.684 5.708 1 0 KKAFMM CO[N-]C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000653777884 562911956 /nfs/dbraw/zinc/91/19/56/562911956.db2.gz ODVCEPIVKZCMNA-CWCCKSQSSA-N -1 1 527.790 7.253 1 0 KKAFMM CC(C)=CCC/C(C)=C/COc1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C)cc(O)c3C(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])cc31)c1cc(C)cc(O)c1C2=O ZINC000095486183 517401798 /nfs/dbraw/zinc/40/17/98/517401798.db2.gz OYOMKXPSOXDUMB-MRALBVBLSA-N -1 1 782.974 11.191 1 0 biogenic,in-vitro KKAFMM CC[C@@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000003815637 561682851 /nfs/dbraw/zinc/68/28/51/561682851.db2.gz AJPKIPJBVMYDNN-DCFHFQCYSA-N -1 1 533.650 5.158 1 0 KKAFMM CCCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1 ZINC000003953115 561690677 /nfs/dbraw/zinc/69/06/77/561690677.db2.gz LQEHCKYYIXQEBM-FUKIBTTHSA-N -1 1 558.675 5.809 1 0 in-vitro KKAFMM CCCc1c(C(=O)OCC)[n-]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(CCC)c3C(=O)OCC)o2)c1C(=O)OCC ZINC000005844585 561699426 /nfs/dbraw/zinc/69/94/26/561699426.db2.gz DEHAKLQHVONSFP-UHFFFAOYSA-N -1 1 570.639 5.882 1 0 KKAFMM COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCC[C@@H]2C1 ZINC000013441437 561712749 /nfs/dbraw/zinc/71/27/49/561712749.db2.gz XGBXESVSCSHHQI-LJQANCHMSA-N -1 1 506.093 5.347 1 0 KKAFMM CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760924 561727678 /nfs/dbraw/zinc/72/76/78/561727678.db2.gz UQKPGHBTDBFHSZ-XCRWMPKNSA-N -1 1 502.602 5.244 1 0 KKAFMM Cc1[nH]nc2c1cc([N-]S(=O)(=O)c1cccc(-c3cccc(C(F)(F)F)c3)c1)cc2NCC(C)C ZINC000013531406 561717650 /nfs/dbraw/zinc/71/76/50/561717650.db2.gz MCDQHDQMKUTBQE-UHFFFAOYSA-N -1 1 502.562 6.426 1 0 KKAFMM O=C([O-])c1ccc(S(=O)(=O)Nc2cccc([C@H](c3c(=O)oc4c(c3O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761659 561727946 /nfs/dbraw/zinc/72/79/46/561727946.db2.gz AQDZSPFFMWBAMX-XMMPIXPASA-N -1 1 523.607 5.045 1 0 KKAFMM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(=C(Br)c2nnn[n-]2)c2ccccc2)cc1 ZINC000013756136 561727155 /nfs/dbraw/zinc/72/71/55/561727155.db2.gz VFKYGRAWMWVXPK-GHVJWSGMSA-N -1 1 514.431 5.483 1 0 KKAFMM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(=C(Br)c2nn[n-]n2)c2ccccc2)cc1 ZINC000013756136 561727157 /nfs/dbraw/zinc/72/71/57/561727157.db2.gz VFKYGRAWMWVXPK-GHVJWSGMSA-N -1 1 514.431 5.483 1 0 KKAFMM Cn1cnc(S(=O)(=O)[N-]c2cccc([C@H](c3c(O)cc(C(CC4CC4)CC4CC4)oc3=O)C3CC3)c2)c1 ZINC000013756567 561727260 /nfs/dbraw/zinc/72/72/60/561727260.db2.gz IMXXWUHDQINZEB-AREMUKBSSA-N -1 1 523.655 5.105 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943360 561741476 /nfs/dbraw/zinc/74/14/76/561741476.db2.gz UDNCOTKJZZVWPV-SLGOVJDISA-N -1 1 580.706 6.973 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943513 561741838 /nfs/dbraw/zinc/74/18/38/561741838.db2.gz ZNEZCXJJIUHKKH-UEACAHGMSA-N -1 1 626.754 6.421 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014294888 561739446 /nfs/dbraw/zinc/73/94/46/561739446.db2.gz AJPKIPJBVMYDNN-HRFSGMKKSA-N -1 1 533.650 5.158 1 0 KKAFMM CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965206 561763119 /nfs/dbraw/zinc/76/31/19/561763119.db2.gz XSNGJBZHZLOGBN-LSDHHAIUSA-N -1 1 522.164 5.994 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000026387027 561784691 /nfs/dbraw/zinc/78/46/91/561784691.db2.gz UTLDJUNUIMQLSJ-VXKWHMMOSA-N -1 1 642.348 5.419 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1)NC(=O)c1c(Cl)cccc1Cl ZINC000026388705 561785141 /nfs/dbraw/zinc/78/51/41/561785141.db2.gz XWZXOSXSUDVTSY-SFHVURJKSA-N -1 1 523.203 6.269 1 0 KKAFMM O=C([O-])CO[C@H](CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc2ccccc21 ZINC000026654622 561809014 /nfs/dbraw/zinc/80/90/14/561809014.db2.gz FAPSJGFCKZGHJR-VEEOACQBSA-N -1 1 515.053 6.043 1 0 KKAFMM CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026674758 561813607 /nfs/dbraw/zinc/81/36/07/561813607.db2.gz LJZUIVDUKOZJED-DJUQAAIZSA-N -1 1 598.677 5.935 1 0 KKAFMM CCCCCC(=O)N(Cc1ccc(C[P@](=O)([O-])O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@@]21C ZINC000026724709 561815740 /nfs/dbraw/zinc/81/57/40/561815740.db2.gz SMGYOTAFEDHFSV-MWTNOQARSA-N -1 1 595.761 7.987 1 0 KKAFMM CO[P@@](=O)([N-]C(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)Oc1c(C(C)C)cccc1C(C)C ZINC000026744076 561818554 /nfs/dbraw/zinc/81/85/54/561818554.db2.gz QTFIQNRPNXCKLC-BHVANESWSA-N -1 1 515.675 8.796 1 0 KKAFMM CCc1ccc([C@@H](CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)cc1 ZINC000026745562 561818740 /nfs/dbraw/zinc/81/87/40/561818740.db2.gz WDPGQOCQUPHOAZ-PGUFJCEWSA-N -1 1 651.804 7.086 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2cccc(C)c2)CC1 ZINC000026745375 561818806 /nfs/dbraw/zinc/81/88/06/561818806.db2.gz NTVHQLDQZALQSO-UUWRZZSWSA-N -1 1 637.777 6.832 1 0 KKAFMM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1ccccc1SC(c1ccccc1)c1ccccc1)C(C)C)C(=O)[O-] ZINC000026826967 561822109 /nfs/dbraw/zinc/82/21/09/561822109.db2.gz IDDZFRGBIRLOIT-BVPJJHLOSA-N -1 1 683.940 6.733 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccc(Br)cc2)CC1 ZINC000026752621 561819977 /nfs/dbraw/zinc/81/99/77/561819977.db2.gz JGSWBYKSTZJTPD-MGBGTMOVSA-N -1 1 702.646 7.286 1 0 KKAFMM COc1cc(CNC(=S)NC[C@@H](COC(=O)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000026839102 561825177 /nfs/dbraw/zinc/82/51/77/561825177.db2.gz JBZKRRIUKPZZGP-DEOSSOPVSA-N -1 1 597.803 5.044 1 0 KKAFMM CCc1ccccc1[C@@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1C ZINC000027196023 561844218 /nfs/dbraw/zinc/84/42/18/561844218.db2.gz VRQCDTCXZAZNSU-QYSAAILDSA-N -1 1 606.719 6.042 1 0 KKAFMM Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CCC[C@H](C[N-]C(=O)C(F)(F)F)C3)o1)C(C)(C)CCC2(C)C ZINC000027094201 561837696 /nfs/dbraw/zinc/83/76/96/561837696.db2.gz IVJALXBXDAWLCM-SFTDATJTSA-N -1 1 546.674 6.743 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000027182854 561841962 /nfs/dbraw/zinc/84/19/62/561841962.db2.gz KDBAWDLTLXRONJ-PZGXJGMVSA-N -1 1 560.691 6.477 1 0 KKAFMM CCc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1CC ZINC000027196988 561844539 /nfs/dbraw/zinc/84/45/39/561844539.db2.gz OTMGLEOGWQJHIQ-WSQCMGDHSA-N -1 1 620.746 6.296 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 ZINC000027194342 561844033 /nfs/dbraw/zinc/84/40/33/561844033.db2.gz IJWIKFGUGIKEKW-FUKIBTTHSA-N -1 1 558.675 6.151 1 0 KKAFMM COCCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1 ZINC000027198948 561844849 /nfs/dbraw/zinc/84/48/49/561844849.db2.gz MAYFJXPGRYHMPF-WSQCMGDHSA-N -1 1 636.745 5.804 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230861 561909116 /nfs/dbraw/zinc/90/91/16/561909116.db2.gz RLSOYIYRBIXBNU-SKTSAMEXSA-N -1 1 730.803 5.010 1 0 KKAFMM Cc1cc([C@@]2(c3ccccc3)C(=O)Nc3ccccc32)c([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1O ZINC000028459951 561924876 /nfs/dbraw/zinc/92/48/76/561924876.db2.gz WZJLIRPGSBKRGQ-XIFFEERXSA-N -1 1 562.647 6.580 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(Br)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028528299 561932870 /nfs/dbraw/zinc/93/28/70/561932870.db2.gz KQLMQOFZYMMXDB-UHFFFAOYSA-N -1 1 566.504 5.632 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(Br)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028528299 561932872 /nfs/dbraw/zinc/93/28/72/561932872.db2.gz KQLMQOFZYMMXDB-UHFFFAOYSA-N -1 1 566.504 5.632 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NC4CC4)nc3)c2s1 ZINC000028710607 561951523 /nfs/dbraw/zinc/95/15/23/561951523.db2.gz SYLXLRJHNPOSFK-UHFFFAOYSA-N -1 1 607.758 6.053 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc2c(c1)CC[C@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000028819979 561965949 /nfs/dbraw/zinc/96/59/49/561965949.db2.gz FRHZZRDKWWBNHL-OAQYLSRUSA-N -1 1 607.471 5.975 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc2c(c1)CC[C@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000028819979 561965950 /nfs/dbraw/zinc/96/59/50/561965950.db2.gz FRHZZRDKWWBNHL-OAQYLSRUSA-N -1 1 607.471 5.975 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000028960790 561984152 /nfs/dbraw/zinc/98/41/52/561984152.db2.gz APBWJXHEFGHMDV-UHFFFAOYSA-N -1 1 534.956 5.426 1 0 KKAFMM C[C@H](C[C@@H](C)CCCC([O-])(C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C ZINC000029396736 562018730 /nfs/dbraw/zinc/01/87/30/562018730.db2.gz AWDQSFRDOQGTNZ-CISVGGBRSA-N -1 1 542.645 7.506 1 0 KKAFMM O=C1N(Cc2ccc3ccccc3c2)[C@@H](Cc2ccccc2)[P@@](=O)([O-])[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 ZINC000029415372 562022795 /nfs/dbraw/zinc/02/27/95/562022795.db2.gz YZEPJBCNRONXEK-MAZIBIHTSA-N -1 1 610.694 8.839 1 0 KKAFMM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036748838 562061163 /nfs/dbraw/zinc/06/11/63/562061163.db2.gz OMDFUCVEWRHQGW-NSOVKSMOSA-N -1 1 654.692 6.242 1 0 KKAFMM O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccccc3)cc2c1 ZINC000042805059 562088977 /nfs/dbraw/zinc/08/89/77/562088977.db2.gz AYZYICASEVDCOU-UHFFFAOYSA-N -1 1 622.728 7.239 1 0 KKAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(-c3cccc(O)c3)c2O[C@@]1(C)C1CCCCC1 ZINC000085595267 560064081 /nfs/dbraw/zinc/06/40/81/560064081.db2.gz MCMMNLRSZAHMMD-IGBNUOBPSA-N -1 1 534.605 5.515 1 0 biogenic,in-vitro KKAFMM O=C([N-]C(=S)N1CCc2c1cccc2OCCCCCOc1ccc(Cl)cc1)Oc1ccccc1 ZINC000043022472 562644958 /nfs/dbraw/zinc/64/49/58/562644958.db2.gz GXYDJQPYWQWZHE-UHFFFAOYSA-N -1 1 511.043 6.404 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000043196247 562646761 /nfs/dbraw/zinc/64/67/61/562646761.db2.gz UIZSEGRNMFTFEN-VWLOTQADSA-N -1 1 604.544 5.349 1 0 KKAFMM CC(C)=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1-c1ccc(F)cc1)O2 ZINC000043531759 562649158 /nfs/dbraw/zinc/64/91/58/562649158.db2.gz AUKWZVLZSQNPJV-UAHXWKKESA-N -1 1 601.740 8.250 1 0 KKAFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC[C@@]1(C)CCc2c(C)c(OCC=C(C)C)c(C)c(C)c2O1 ZINC000043531851 562649220 /nfs/dbraw/zinc/64/92/20/562649220.db2.gz ZSDPKKOYDDNPGL-HOPWNJNGSA-N -1 1 537.678 6.452 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4cccc(Br)c4)c3)C2)cc1OC1CCCC1 ZINC000044032178 562651756 /nfs/dbraw/zinc/65/17/56/562651756.db2.gz UWWNAQKCKYLEIQ-FQEVSTJZSA-N -1 1 585.520 6.100 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC=C(C)C ZINC000049694816 562669780 /nfs/dbraw/zinc/66/97/80/562669780.db2.gz IFEIUFUMDATZMQ-NHZFLZHXSA-N -1 1 616.663 6.443 1 0 KKAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)C=Cc2ccc(Br)cc2)ccc1O ZINC000049757062 562675453 /nfs/dbraw/zinc/67/54/53/562675453.db2.gz QUAHYMIICWUAJI-QIXYNKMSSA-N -1 1 691.483 5.390 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)[N-]C(=O)Oc3ccccc3)cc(C)c2O1 ZINC000049757330 562675902 /nfs/dbraw/zinc/67/59/02/562675902.db2.gz MBDNGOVQURDPMB-RSVBHVOPSA-N -1 1 559.747 9.566 1 0 KKAFMM O=S(=O)([N-]c1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)c1cccc(C(F)(F)F)c1 ZINC000049774815 562678737 /nfs/dbraw/zinc/67/87/37/562678737.db2.gz WZFZONITOFUGNM-UHFFFAOYSA-N -1 1 524.528 5.223 1 0 KKAFMM O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)CCN2CCCC2)cc1 ZINC000049898334 562692433 /nfs/dbraw/zinc/69/24/33/562692433.db2.gz ANTKWQZDLKJLIU-UHFFFAOYSA-N -1 1 686.274 6.810 1 0 KKAFMM C[C@@H](C(=O)[N-]OCc1ccccc1)c1cccc([C@@H](OC(=O)NOCc2ccccc2)c2ccccc2)c1 ZINC000053243464 562696797 /nfs/dbraw/zinc/69/67/97/562696797.db2.gz HBKANXWNCLYMSA-BTYSJIOQSA-N -1 1 510.590 5.986 1 0 KKAFMM FC(F)(F)c1n[n-]c(=S)n1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000058532856 562698648 /nfs/dbraw/zinc/69/86/48/562698648.db2.gz AETKEBIGJQZXBP-VEYUFSJPSA-N -1 1 571.621 5.871 1 0 KKAFMM O=C([O-])C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)n3c(c4C4CCCCC4)-c4[nH]cnc4CCC3)CCCC2)cc1 ZINC000059826559 562702430 /nfs/dbraw/zinc/70/24/30/562702430.db2.gz FIUGOXFMIXUHOI-SFQUDFHCSA-N -1 1 605.739 6.804 1 0 KKAFMM O=C1OC=C2Nc3c4cc(O)ccc4ccc3[C@H](c3cc(Br)cc(Br)c3[O-])C12 ZINC000071296085 562717419 /nfs/dbraw/zinc/71/74/19/562717419.db2.gz RMQIEUQQCDYBOE-QGZVFWFLSA-N -1 1 503.146 5.144 1 0 KKAFMM O=C([O-])COc1ccc2nc(C(=O)COc3ccc(SCCCCCc4ccccc4)cc3)[nH]c2c1 ZINC000071341777 562720053 /nfs/dbraw/zinc/72/00/53/562720053.db2.gz NHWQQXAPRLRQCK-UHFFFAOYSA-N -1 1 504.608 5.793 1 0 KKAFMM Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=O)[N-]C3=O)c(OCc3ccc(C(F)(F)F)cc3)c2)cc1 ZINC000072110403 562721774 /nfs/dbraw/zinc/72/17/74/562721774.db2.gz BZQLSMWQDCMLQP-UUYOSTAYSA-N -1 1 549.548 5.684 1 0 KKAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc(Cl)cc1 ZINC000072118401 562723476 /nfs/dbraw/zinc/72/34/76/562723476.db2.gz JRBPADVWUIWVNE-IZEXYCQBSA-N -1 1 625.125 5.725 1 0 KKAFMM N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072119911 562723936 /nfs/dbraw/zinc/72/39/36/562723936.db2.gz KYRFIGDJYQRZCJ-YTMVLYRLSA-N -1 1 586.088 5.243 1 0 KKAFMM CC(C)=CCC/C=C(\C)Cc1c(OC/C=C(\C)CCC=C(C)C)c(C/C=C(\C)CCC=C(C)C)c(=O)c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000072170696 562730340 /nfs/dbraw/zinc/73/03/40/562730340.db2.gz LWJNLOITBZFUBC-LNHZTMRESA-N -1 1 662.955 12.708 1 0 KKAFMM CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc([N-]S(=O)(=O)c5cccc(F)c5)c4)n3)cn2)CC1 ZINC000072176228 562731549 /nfs/dbraw/zinc/73/15/49/562731549.db2.gz WJHUFIVGAPQFKM-UHFFFAOYSA-N -1 1 672.812 6.138 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073141666 562733711 /nfs/dbraw/zinc/73/37/11/562733711.db2.gz JQFVQKILHHEDQD-UHFFFAOYSA-N -1 1 602.922 8.250 1 0 KKAFMM Cn1c2cc(Cl)c(Cl)cc2nc1N(Cc1ccc(C(=O)Nc2nnn[n-]2)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000073169259 562734840 /nfs/dbraw/zinc/73/48/40/562734840.db2.gz IZJLBULLZLBHEH-UHFFFAOYSA-N -1 1 577.354 5.882 1 0 KKAFMM Cn1c2cc(Cl)c(Cl)cc2nc1N(Cc1ccc(C(=O)Nc2nn[n-]n2)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000073169259 562734841 /nfs/dbraw/zinc/73/48/41/562734841.db2.gz IZJLBULLZLBHEH-UHFFFAOYSA-N -1 1 577.354 5.882 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)CCCCCCCNC(=O)OC(C)(C)C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000082182066 562742046 /nfs/dbraw/zinc/74/20/46/562742046.db2.gz GPITUCXNSZCQJA-VSNPUPDSSA-N -1 1 680.864 7.869 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@@H]4c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000082185259 562742243 /nfs/dbraw/zinc/74/22/43/562742243.db2.gz PRPARHJXEAMERV-SSEXGKCCSA-N -1 1 650.203 7.844 1 0 KKAFMM CC(=O)C[C@@]1(O)C(=O)c2oc3cc4c(c([O-])c3c(=O)c2C(CC=C(C)C)(CC=C(C)C)C1=O)C=CC(C)(C)O4 ZINC000084603940 562744212 /nfs/dbraw/zinc/74/42/12/562744212.db2.gz VDCUEILRTFTERJ-WJOKGBTCSA-N -1 1 534.605 5.109 1 0 KKAFMM CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc(C(=O)[O-])[nH]4)c3)cc(C(F)(F)F)c2)CC1 ZINC000084705516 562749875 /nfs/dbraw/zinc/74/98/75/562749875.db2.gz VMCLQUWQWRORBP-PKAZHMFMSA-N -1 1 630.627 5.972 1 0 KKAFMM CC1=CCC[C@@H](C)[C@]1(C)CC[C@@]1(C)[C@@H]2CC[C@@]3(C)[C@@H]4Cc5c(c(C=O)ccc5[O-])[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O ZINC000084731109 562751709 /nfs/dbraw/zinc/75/17/09/562751709.db2.gz MZOXWCYLTZVAKF-QBBIBYMZSA-N -1 1 546.836 8.791 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536767 562754098 /nfs/dbraw/zinc/75/40/98/562754098.db2.gz VVMJPLHVXLEJDP-IKCXEYKWSA-N -1 1 815.615 7.095 1 0 KKAFMM C[NH2+]CCN(CCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O)C(=O)[O-])C(=O)CCCCCc1c2cc(Cl)ccc2n(C)c1-c1cccnc1 ZINC000095540046 562755477 /nfs/dbraw/zinc/75/54/77/562755477.db2.gz XYKBMBGERVQIHM-HEVIKAOCSA-N -1 1 759.348 5.690 1 0 KKAFMM N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@@](=O)([O-])Oc1ccccc1Cl ZINC000095540129 562755533 /nfs/dbraw/zinc/75/55/33/562755533.db2.gz ODQFILDYJXXRLP-BLPFIKBVSA-N -1 1 764.304 8.113 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@@H](N2CCCCC2)CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000095542828 562756873 /nfs/dbraw/zinc/75/68/73/562756873.db2.gz YAEVLJNHQBMRGU-ICTDUYRTSA-N -1 1 743.497 5.377 1 0 KKAFMM Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)nc1 ZINC000095577546 562771013 /nfs/dbraw/zinc/77/10/13/562771013.db2.gz ZUCBKYDTOQDFKA-YHNZGHQASA-N -1 1 605.739 5.747 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599161 562777839 /nfs/dbraw/zinc/77/78/39/562777839.db2.gz AFIPPTVZZVNDIJ-CEMVDLCSSA-N -1 1 722.326 5.257 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095600649 562779076 /nfs/dbraw/zinc/77/90/76/562779076.db2.gz RIWPGCWMYFCJEG-DXCNDIKUSA-N -1 1 734.838 6.466 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c([N-]S(=O)(=O)c3cccs3)cccc2C1=O ZINC000095604312 562780951 /nfs/dbraw/zinc/78/09/51/562780951.db2.gz IMPBBHMDJCWLCX-QZTZHPFYSA-N -1 1 612.601 5.208 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](OCc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1F)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000095608041 562783286 /nfs/dbraw/zinc/78/32/86/562783286.db2.gz UHELBOJXUPVRLQ-WDRWBBAQSA-N -1 1 757.815 7.417 1 0 KKAFMM CCc1csc(-c2cc(Cl)nc(Oc3cccc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1 ZINC000096271583 562793812 /nfs/dbraw/zinc/79/38/12/562793812.db2.gz NENDZDPYEWSGOA-UHFFFAOYSA-N -1 1 506.436 6.667 1 0 KKAFMM Cc1nc(Oc2ccc(C(=O)[O-])cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1 ZINC000096285394 562795601 /nfs/dbraw/zinc/79/56/01/562795601.db2.gz NAYZSSQGIKJDGG-PMERELPUSA-N -1 1 570.690 5.503 1 0 KKAFMM C[C@H](O)c1cc(F)ccc1Oc1nc2ccc([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2cc1Cc1ccccc1 ZINC000096907317 562799084 /nfs/dbraw/zinc/79/90/84/562799084.db2.gz VSBIAJSIMZQNER-IBGZPJMESA-N -1 1 596.602 7.630 1 0 KKAFMM CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cc([O-])c(Br)cc4Br)O[C@@]1(C3)O2 ZINC000096910113 562799866 /nfs/dbraw/zinc/79/98/66/562799866.db2.gz GUKVSTYFEZYGOC-CMAASPMFSA-N -1 1 648.385 5.320 1 0 KKAFMM O=C([O-])CCC[N@@H+](CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000096938316 562804461 /nfs/dbraw/zinc/80/44/61/562804461.db2.gz JQJQHEDFTNHFHW-UHFFFAOYSA-N -1 1 551.683 6.659 1 0 KKAFMM O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096939213 562804685 /nfs/dbraw/zinc/80/46/85/562804685.db2.gz NCAOISCQJZUYIU-UHFFFAOYSA-N -1 1 617.937 8.642 1 0 KKAFMM COc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 ZINC000100780835 562807855 /nfs/dbraw/zinc/80/78/55/562807855.db2.gz QIIWZOPXFFSSQH-UHFFFAOYSA-N -1 1 501.546 5.278 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)C=Cc3ccccc3)c1)C1CC1)CCCCCC2 ZINC000101177274 562809683 /nfs/dbraw/zinc/80/96/83/562809683.db2.gz BWIMNVKVJXKONH-VRAYXWLRSA-N -1 1 505.636 5.959 1 0 KKAFMM CCn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455494 562810740 /nfs/dbraw/zinc/81/07/40/562810740.db2.gz ASYWMKSHJIMXME-QLTSDVKISA-N -1 1 591.381 5.714 1 0 KKAFMM CCn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455494 562810741 /nfs/dbraw/zinc/81/07/41/562810741.db2.gz ASYWMKSHJIMXME-QLTSDVKISA-N -1 1 591.381 5.714 1 0 KKAFMM CCCCOc1cc(Cl)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455569 562810824 /nfs/dbraw/zinc/81/08/24/562810824.db2.gz VCHNTBKFHNYLDD-KGGMANCPSA-N -1 1 615.016 5.757 1 0 KKAFMM CCCCOc1cc(Cl)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455569 562810825 /nfs/dbraw/zinc/81/08/25/562810825.db2.gz VCHNTBKFHNYLDD-KGGMANCPSA-N -1 1 615.016 5.757 1 0 KKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc(Cl)cc1)C1C(=O)NC(=S)N=C31 ZINC000103130396 562814359 /nfs/dbraw/zinc/81/43/59/562814359.db2.gz UZKFGDLSBXKHRI-FGZHOGPDSA-N -1 1 605.532 6.849 1 0 KKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@H](c1ccccc1)C1C(=O)NC(=S)N=C31 ZINC000103130377 562814378 /nfs/dbraw/zinc/81/43/78/562814378.db2.gz MCIGBISCQSHLAF-FGZHOGPDSA-N -1 1 536.642 5.542 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C(C)C)cc2)cc1OC(C)=O ZINC000103274752 562823141 /nfs/dbraw/zinc/82/31/41/562823141.db2.gz YPOVDWRRXZVWEW-LDADJPATSA-N -1 1 586.666 6.267 1 0 KKAFMM CCCc1cccc([N-]S(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)cccc32)c1 ZINC000103280051 562823439 /nfs/dbraw/zinc/82/34/39/562823439.db2.gz VHTSEJFXZVRFQD-FBMGVBCBSA-N -1 1 586.666 6.096 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(C(C)C)cc2)C1=O ZINC000114058297 562827452 /nfs/dbraw/zinc/82/74/52/562827452.db2.gz CQYKJVUODCCUQT-AREMUKBSSA-N -1 1 588.589 6.701 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccccc2)C1=O ZINC000114058663 562827461 /nfs/dbraw/zinc/82/74/61/562827461.db2.gz HVYCXKDTGCMRAO-HSZRJFAPSA-N -1 1 546.508 5.578 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(Cl)c(Cl)c2)C1=O ZINC000114058914 562827473 /nfs/dbraw/zinc/82/74/73/562827473.db2.gz PRQDVCHEULTZPU-QHCPKHFHSA-N -1 1 615.398 6.884 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](CC)(c2ccc(OC)cc2)C1=O ZINC000114059777 562827487 /nfs/dbraw/zinc/82/74/87/562827487.db2.gz ZUSRAIJOSOQEQJ-RUZDIDTESA-N -1 1 590.561 5.976 1 0 KKAFMM CC(C)n1nc(Cc2cc(F)c(F)cc2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c1Cl ZINC000114359537 562828187 /nfs/dbraw/zinc/82/81/87/562828187.db2.gz VVJUOKYAVYQITN-UHFFFAOYSA-N -1 1 577.003 5.815 1 0 KKAFMM CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[n-]n1)C(=O)C2 ZINC000118790537 562830548 /nfs/dbraw/zinc/83/05/48/562830548.db2.gz FOCZOWVAISYOAB-MUUNZHRXSA-N -1 1 534.016 5.217 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC[C@@]3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)c(F)c2F)n1 ZINC000144543582 562836380 /nfs/dbraw/zinc/83/63/80/562836380.db2.gz GQTPUVOREKBOEK-LJAQVGFWSA-N -1 1 556.585 5.802 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)c(F)c2F)n1 ZINC000144591166 562836450 /nfs/dbraw/zinc/83/64/50/562836450.db2.gz RDXPECIZEZDYRD-UHFFFAOYSA-N -1 1 542.558 5.412 1 0 KKAFMM Cc1cc(C(=O)[O-])ccc1N1CC2(CCN(Cc3cn(C(C)(C)C)nc3-c3ccc(F)c(F)c3F)CC2)OC1=O ZINC000144603751 562836459 /nfs/dbraw/zinc/83/64/59/562836459.db2.gz NVEQXZLJCNCMSM-UHFFFAOYSA-N -1 1 556.585 5.720 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000150534088 562843881 /nfs/dbraw/zinc/84/38/81/562843881.db2.gz AFIPPTVZZVNDIJ-FMALNZMYSA-N -1 1 722.326 5.257 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537524 562844005 /nfs/dbraw/zinc/84/40/05/562844005.db2.gz XDGDPJLHUMZQBN-ROUMXBAISA-N -1 1 884.505 8.402 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)N(c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1OC(C)=O ZINC000150607864 562848123 /nfs/dbraw/zinc/84/81/23/562848123.db2.gz GFYCGYACKVRKFF-MHWRWJLKSA-N -1 1 680.579 7.076 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1 ZINC000164573090 562849620 /nfs/dbraw/zinc/84/96/20/562849620.db2.gz JDMOAMFFFMHAGP-WJOKGBTCSA-N -1 1 666.659 7.849 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1 ZINC000164845197 562849801 /nfs/dbraw/zinc/84/98/01/562849801.db2.gz FCPBHZWBYHJLGZ-SSEXGKCCSA-N -1 1 668.631 7.246 1 0 KKAFMM CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4cnc(OCC5(F)CCOCC5)c(F)c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165295933 562850105 /nfs/dbraw/zinc/85/01/05/562850105.db2.gz GUXBJQFBQRRGIJ-UHFFFAOYSA-N -1 1 871.835 8.099 1 0 KKAFMM Cc1ccnc(NCC2CCN(c3ccc(C[C@@H](NC(=O)[C@H](c4ccccc4)C(C)C)C(=O)[O-])cc3)CC2)c1 ZINC000165837327 562850268 /nfs/dbraw/zinc/85/02/68/562850268.db2.gz KDLIPUJWJZDKHQ-DGPALRBDSA-N -1 1 528.697 5.270 1 0 KKAFMM CCn1c(CCCc2ccc(-c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O ZINC000169343882 562861298 /nfs/dbraw/zinc/86/12/98/562861298.db2.gz FCIVGWFSXSZTNG-UHFFFAOYSA-N -1 1 608.808 7.054 1 0 KKAFMM COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc([N-]S(=O)(=O)c2cc(-c3ccsc3)ccc2F)cc1F ZINC000169345206 562861541 /nfs/dbraw/zinc/86/15/41/562861541.db2.gz JGBFZYXPJYFPPR-UHFFFAOYSA-N -1 1 680.799 6.860 1 0 KKAFMM Cc1c([O-])ccc2c(OS(=O)(=O)c3ccc4cccnc4c3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 ZINC000169349085 562862404 /nfs/dbraw/zinc/86/24/04/562862404.db2.gz QVVADQHQAYDLMP-UHFFFAOYSA-N -1 1 586.622 5.479 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1C1CCCCC1)c1ccc(Br)cc1 ZINC000169694850 562865657 /nfs/dbraw/zinc/86/56/57/562865657.db2.gz LGLKQEOSBZQPJD-DHIUTWEWSA-N -1 1 507.384 5.468 1 0 KKAFMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695136 562865769 /nfs/dbraw/zinc/86/57/69/562865769.db2.gz VCQDQFUCJBXYPR-DQEYMECFSA-N -1 1 561.388 5.277 1 0 KKAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695136 562865770 /nfs/dbraw/zinc/86/57/70/562865770.db2.gz VCQDQFUCJBXYPR-DQEYMECFSA-N -1 1 561.388 5.277 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695851 562865872 /nfs/dbraw/zinc/86/58/72/562865872.db2.gz HDZGIVMLLWKRII-RPWUZVMVSA-N -1 1 515.553 6.511 1 0 KKAFMM CC(C)C[C@]1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000169700286 562867702 /nfs/dbraw/zinc/86/77/02/562867702.db2.gz AMJNDQMIEUBXLA-AYWVHJORSA-N -1 1 598.579 6.398 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2c(F)cc(F)cc2F)n1 ZINC000169702622 562868454 /nfs/dbraw/zinc/86/84/54/562868454.db2.gz MYBWFBUNNLXSNK-UHFFFAOYSA-N -1 1 542.558 5.412 1 0 KKAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3cccc(C(F)(F)F)c3)c(=O)n2Cc2ccccc2)c1O ZINC000169711098 562870834 /nfs/dbraw/zinc/87/08/34/562870834.db2.gz WQCOCNWEWOOSDK-UHFFFAOYSA-N -1 1 588.542 5.103 1 0 KKAFMM O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)c1nn[n-]n1)c1cn2cc(-c3ccc(Cl)cc3)ccc2n1 ZINC000202312375 562873640 /nfs/dbraw/zinc/87/36/40/562873640.db2.gz RSPXBYVZDFZHKB-AREMUKBSSA-N -1 1 550.022 5.461 1 0 KKAFMM C[N@@H+]1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3cc(S(=O)(=O)[N-]c4ccncn4)ccc32)CC1 ZINC000215495609 562877374 /nfs/dbraw/zinc/87/73/74/562877374.db2.gz WBIQMNDNFCNQLO-UHFFFAOYSA-N -1 1 524.568 5.835 1 0 KKAFMM CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(N4CCC(C(F)(F)F)CC4)ccc3c(=O)[n-]2)c1 ZINC000299837917 562887691 /nfs/dbraw/zinc/88/76/91/562887691.db2.gz SRDRZPHIPMJCSV-UHFFFAOYSA-N -1 1 506.956 5.707 1 0 KKAFMM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(N5CCCCC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843419 562888997 /nfs/dbraw/zinc/88/89/97/562888997.db2.gz SZSKKLMDTQFTCK-MEXPYZSBSA-N -1 1 780.912 5.744 1 0 KKAFMM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CC[NH2+]CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843490 562889015 /nfs/dbraw/zinc/88/90/15/562889015.db2.gz ZARCYRCSIPWCIF-UGOYPUAISA-N -1 1 822.978 5.068 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653687478 562906561 /nfs/dbraw/zinc/90/65/61/562906561.db2.gz SNXNJCHNDFOVAZ-BLPFIKBVSA-N -1 1 660.675 6.911 1 0 KKAFMM CCCOc1cc([O-])c2c(=O)c(OCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653701100 562907469 /nfs/dbraw/zinc/90/74/69/562907469.db2.gz WPQBCUYBRTZYCY-WNJJXGMVSA-N -1 1 564.587 5.331 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000653710286 562908128 /nfs/dbraw/zinc/90/81/28/562908128.db2.gz OQXQVCSKNJKVTL-DECSIMMDSA-N -1 1 571.522 6.105 1 0 KKAFMM COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1)C(C)C ZINC000653713264 562908272 /nfs/dbraw/zinc/90/82/72/562908272.db2.gz QPJMFFJAOOEBCL-MGGKRHIHSA-N -1 1 539.477 5.224 1 0 KKAFMM Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc([N-]S(C)(=O)=O)c3)c3ccccc23)cc1 ZINC000653721937 562908785 /nfs/dbraw/zinc/90/87/85/562908785.db2.gz OIUJKHYYCHMFEB-UHFFFAOYSA-N -1 1 598.729 6.621 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(C)(C)C)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653747940 562910509 /nfs/dbraw/zinc/91/05/09/562910509.db2.gz GQJJNFXISBAGPJ-UHFFFAOYSA-N -1 1 559.066 6.026 1 0 KKAFMM COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3[O-])cc2)cc1 ZINC000653762374 562911377 /nfs/dbraw/zinc/91/13/77/562911377.db2.gz MVSNAEHXRYEEBC-UHFFFAOYSA-N -1 1 502.592 5.287 1 0 KKAFMM Cc1cc2cc(Cl)ccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653771332 562911809 /nfs/dbraw/zinc/91/18/09/562911809.db2.gz MWGZUQCYUXCOAD-UHFFFAOYSA-N -1 1 501.007 7.183 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653773214 562911827 /nfs/dbraw/zinc/91/18/27/562911827.db2.gz XOAALTSMCYUDGT-UHFFFAOYSA-N -1 1 585.707 5.855 1 0 KKAFMM CN(Cc1ccc2ncccc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653773148 562911846 /nfs/dbraw/zinc/91/18/46/562911846.db2.gz AZEWAABGRBVBIV-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc(Cl)c3c(n2)CCSC3)cc1 ZINC000653778471 562912018 /nfs/dbraw/zinc/91/20/18/562912018.db2.gz XMEVVRFPYXVRTI-UHFFFAOYSA-N -1 1 504.999 5.240 1 0 KKAFMM N[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCCc1ccc(O)cc1 ZINC000653889645 562917126 /nfs/dbraw/zinc/91/71/26/562917126.db2.gz VNAMYYMXVSJSHL-TWJUONSBSA-N -1 1 631.729 5.491 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2[C@H](O)c2cc(CC)c[nH]2)[C@H](O)C1 ZINC000085492428 565127284 /nfs/dbraw/zinc/12/72/84/565127284.db2.gz SHPNJBLXAXZIJF-AHAPVRFHSA-N -1 1 666.924 6.299 1 0 biogenic,in-vitro KKAFMM CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCCC4(O)CCCC4)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)C=N1 ZINC000103533197 565194629 /nfs/dbraw/zinc/19/46/29/565194629.db2.gz MTSWXBDDTDQPLA-UHFFFAOYSA-N -1 1 608.711 7.082 1 0 biogenic,in-vitro KKAFMM CC(C)=CC[C@@]12Oc3cc([O-])c(C4=C[C@@]5(C)C[C@@H](C4)c4ccc(O)cc4O5)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12 ZINC000095099399 291911245 /nfs/dbraw/zinc/91/12/45/291911245.db2.gz GJKQLIDFFREHGO-RTXWONKZSA-N -1 1 570.594 5.529 1 0 biogenic,in-vitro KKAFMM COc1cc([O-])c([C@@H](/C=C/CCC[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000095099102 291970922 /nfs/dbraw/zinc/97/09/22/291970922.db2.gz SBHDSCOSOCSIRJ-GKOOULJZSA-N -1 1 610.703 7.076 1 0 biogenic,in-vitro KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066105165 551090492 /nfs/dbraw/zinc/09/04/92/551090492.db2.gz QGUIDVPVMJAYTK-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cn2nc(C3CCCCC3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066105165 551090494 /nfs/dbraw/zinc/09/04/94/551090494.db2.gz QGUIDVPVMJAYTK-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1cccc(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455577 551090565 /nfs/dbraw/zinc/09/05/65/551090565.db2.gz PUAAXTJWPWHQRM-JYUHDHNASA-N -1 1 618.542 5.852 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1cccc(C(F)(F)F)c1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455577 551090567 /nfs/dbraw/zinc/09/05/67/551090567.db2.gz PUAAXTJWPWHQRM-JYUHDHNASA-N -1 1 618.542 5.852 1 0 KKAFMM COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c([O-])c3c2=O)cc(OCc2ccccc2)c1OC ZINC000003198802 561681588 /nfs/dbraw/zinc/68/15/88/561681588.db2.gz BDFCYBFDARSRDM-UHFFFAOYSA-N -1 1 540.568 6.349 3 0 in-vitro KKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc2c(Cl)n[nH]c21 ZINC000003918062 561685451 /nfs/dbraw/zinc/68/54/51/561685451.db2.gz IJWDHPNPWDVXQQ-UHFFFAOYSA-N -1 1 523.873 7.059 1 0 KKAFMM COc1ccc([C@H](Cc2ccncc2)c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1OC1CCCC1 ZINC000003949636 561690304 /nfs/dbraw/zinc/69/03/04/561690304.db2.gz GUOJJLUAQBIFKY-HSZRJFAPSA-N -1 1 539.516 7.098 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@@H]4c4ccccc4)n3)cc2)ccc1Cl ZINC000005579510 561696840 /nfs/dbraw/zinc/69/68/40/561696840.db2.gz ZJTNBKYRMYDMIO-PUAOIOHZSA-N -1 1 572.133 6.440 1 0 KKAFMM CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)c2cccc(O)c2[n-]1 ZINC000013447048 561713226 /nfs/dbraw/zinc/71/32/26/561713226.db2.gz BYIBEZIVVZSAAH-AREMUKBSSA-N -1 1 530.669 5.677 1 0 KKAFMM COc1ccc(NC(=O)c2[nH]c(-c3ccccc3C)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)[O-] ZINC000013674717 561723859 /nfs/dbraw/zinc/72/38/59/561723859.db2.gz MWUDZLYWJNUWRJ-UHFFFAOYSA-N -1 1 513.638 6.493 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943359 561741453 /nfs/dbraw/zinc/74/14/53/561741453.db2.gz UDNCOTKJZZVWPV-GTYOFVGBSA-N -1 1 580.706 6.973 1 0 KKAFMM CCC[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943449 561741699 /nfs/dbraw/zinc/74/16/99/561741699.db2.gz UJHPSSIRIQYFHE-HSZRJFAPSA-N -1 1 532.662 6.285 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943503 561741918 /nfs/dbraw/zinc/74/19/18/561741918.db2.gz KDBAWDLTLXRONJ-MNNSJKJDSA-N -1 1 560.691 6.477 1 0 KKAFMM CC[C@@H](c1cc(Br)c([O-])c(Br)c1)[C@@H](CC)c1cc(Br)c(O)c(Br)c1 ZINC000025965684 561763150 /nfs/dbraw/zinc/76/31/50/561763150.db2.gz DQKVXTQTHINZKZ-RYUDHWBXSA-N -1 1 585.956 7.835 1 0 KKAFMM CC[C@H](c1ccc(O)cc1)[C@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965200 561763160 /nfs/dbraw/zinc/76/31/60/561763160.db2.gz XSNGJBZHZLOGBN-HUUCEWRRSA-N -1 1 522.164 5.994 1 0 KKAFMM Cn1c([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)cc2ccccc21 ZINC000026383185 561783663 /nfs/dbraw/zinc/78/36/63/561783663.db2.gz ZBQMJMAWFWQVBB-XMMPIXPASA-N -1 1 534.512 5.232 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000026491880 561793552 /nfs/dbraw/zinc/79/35/52/561793552.db2.gz ZNEZCXJJIUHKKH-JUJMZJBPSA-N -1 1 626.754 6.421 1 0 KKAFMM O=C([O-])CO[C@H](CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc2ccccc21 ZINC000026654631 561809018 /nfs/dbraw/zinc/80/90/18/561809018.db2.gz FAPSJGFCKZGHJR-BVRKHOPBSA-N -1 1 515.053 6.043 1 0 KKAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc([O-])cc1Cl ZINC000026656257 561809319 /nfs/dbraw/zinc/80/93/19/561809319.db2.gz JRPZJSWOEBIGEW-CAVYSCNFSA-N -1 1 539.072 5.274 1 0 KKAFMM CCc1ccc([C@H](CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)cc1 ZINC000026749584 561819504 /nfs/dbraw/zinc/81/95/04/561819504.db2.gz FIBKNKOHOLWVRI-DHUJRADRSA-N -1 1 651.804 7.086 1 0 KKAFMM CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CC/C=C(/C)CC ZINC000026978167 561831055 /nfs/dbraw/zinc/83/10/55/561831055.db2.gz TZBHBTKNWHQRCI-ISBQNQPQSA-N -1 1 500.680 5.449 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCc1ccccc1)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026991338 561832517 /nfs/dbraw/zinc/83/25/17/561832517.db2.gz ARJINTGTQBBVFK-YPKYBTACSA-N -1 1 557.735 5.613 1 0 KKAFMM CCc1ccccc1[C@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1C ZINC000027196029 561844244 /nfs/dbraw/zinc/84/42/44/561844244.db2.gz VRQCDTCXZAZNSU-MGCMMHMJSA-N -1 1 606.719 6.042 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 ZINC000027198406 561844694 /nfs/dbraw/zinc/84/46/94/561844694.db2.gz MRBWXOFHOJHYOZ-DFRCUKIOSA-N -1 1 578.665 5.365 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](c2ccccc2)C(C)(C)C)cc1 ZINC000027199886 561844961 /nfs/dbraw/zinc/84/49/61/561844961.db2.gz NSVNTHSZOXQBPE-UDKDNODWSA-N -1 1 544.648 5.169 1 0 KKAFMM CCc1ccccc1[C@@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C ZINC000027204113 561845547 /nfs/dbraw/zinc/84/55/47/561845547.db2.gz ITIIXFMHUJLFHC-BUNOKHKNSA-N -1 1 678.826 6.837 1 0 KKAFMM Cn1ccnc1S(=O)(=O)[N-]c1cccc([C@H](c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1 ZINC000027320409 561852560 /nfs/dbraw/zinc/85/25/60/561852560.db2.gz XDASXYHIYMOGQE-RUZDIDTESA-N -1 1 523.655 5.105 1 0 KKAFMM CN(CC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027870124 561888253 /nfs/dbraw/zinc/88/82/53/561888253.db2.gz QGEKWHBUGJDNRH-LDLOPFEMSA-N -1 1 670.702 7.115 1 0 KKAFMM CN(CCCNC(=O)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027880710 561889021 /nfs/dbraw/zinc/88/90/21/561889021.db2.gz GLOHBWCBAUMDKA-YTTGMZPUSA-N -1 1 594.604 5.987 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])[C@H](C)NCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230466 561908945 /nfs/dbraw/zinc/90/89/45/561908945.db2.gz ZBQHXFYPSULVDX-CZMKHNCBSA-N -1 1 563.679 5.811 1 0 KKAFMM Cc1cc([C@]2(c3ccccc3)C(=O)Nc3ccccc32)c([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1O ZINC000028462740 561925648 /nfs/dbraw/zinc/92/56/48/561925648.db2.gz WRLKKMPUOFJCON-MGBGTMOVSA-N -1 1 546.648 6.455 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(N(C)C)nc3)c2s1 ZINC000028710602 561951566 /nfs/dbraw/zinc/95/15/66/561951566.db2.gz PMFVFOGECDKJQP-UHFFFAOYSA-N -1 1 595.747 5.545 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc2c(c1)CC[C@@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1 ZINC000028819990 561965955 /nfs/dbraw/zinc/96/59/55/561965955.db2.gz DUFMNNBIMNNLGH-MHZLTWQESA-N -1 1 605.621 7.124 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc2c(c1)CC[C@@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1 ZINC000028819990 561965956 /nfs/dbraw/zinc/96/59/56/561965956.db2.gz DUFMNNBIMNNLGH-MHZLTWQESA-N -1 1 605.621 7.124 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc2c(c1)CC[C@@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000028819980 561965975 /nfs/dbraw/zinc/96/59/75/561965975.db2.gz FRHZZRDKWWBNHL-NRFANRHFSA-N -1 1 607.471 5.975 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc2c(c1)CC[C@@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000028819980 561965976 /nfs/dbraw/zinc/96/59/76/561965976.db2.gz FRHZZRDKWWBNHL-NRFANRHFSA-N -1 1 607.471 5.975 1 0 KKAFMM COc1ccc(CCOc2c(C=C3SC(=S)[N-]C3=O)c(C(F)(F)F)nn2-c2ccccc2)cc1 ZINC000028822876 561967591 /nfs/dbraw/zinc/96/75/91/561967591.db2.gz QCMVVKQIBCLKDQ-AQTBWJFISA-N -1 1 505.543 5.850 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2cccc(CC(N)=O)c2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037716 561988697 /nfs/dbraw/zinc/98/86/97/561988697.db2.gz ZXGVFUKWWWNTTQ-VSGBNLITSA-N -1 1 669.747 5.029 1 0 in-vitro KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccccc2)CC1 ZINC000029337187 562014543 /nfs/dbraw/zinc/01/45/43/562014543.db2.gz VYPJGBAYTHJGLI-XIFFEERXSA-N -1 1 623.750 6.524 1 0 KKAFMM C[C@H](CCCC([O-])(C(F)(F)F)C(F)(F)F)C[C@@H](C)[C@@]1(C)CC[C@@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)C1(C)C ZINC000029396739 562018783 /nfs/dbraw/zinc/01/87/83/562018783.db2.gz AWDQSFRDOQGTNZ-WKQITUJUSA-N -1 1 542.645 7.506 1 0 KKAFMM CCCS(=O)(=O)c1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccc([O-])cc1 ZINC000029546086 562029822 /nfs/dbraw/zinc/02/98/22/562029822.db2.gz LYNMHKUJCNKMEG-DQEYMECFSA-N -1 1 650.768 5.056 1 0 KKAFMM COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3c2-c2cc(OC)c(OC)c(OC)c2CC3)cc1O ZINC000029557843 562032413 /nfs/dbraw/zinc/03/24/13/562032413.db2.gz NKDLSUHQYRACEX-UHFFFAOYSA-N -1 1 545.544 5.092 1 0 KKAFMM CC(C)(c1cc(Br)c([O-])c(I)c1)c1cc(Br)c(O)c(I)c1 ZINC000033357346 562037221 /nfs/dbraw/zinc/03/72/21/562037221.db2.gz TWZVBMXTDSNZLS-UHFFFAOYSA-N -1 1 637.875 6.158 1 0 KKAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cnc(-c5ccccc5)o4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802390 562041914 /nfs/dbraw/zinc/04/19/14/562041914.db2.gz HKBSSSQFZVTLRZ-UHFFFAOYSA-N -1 1 527.533 5.551 1 0 KKAFMM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088607 562046371 /nfs/dbraw/zinc/04/63/71/562046371.db2.gz AWCLHLGSQOIWDA-WUFINQPMSA-N -1 1 621.140 5.036 1 0 KKAFMM COc1c([O-])c(C[C@@H]2CCc3cc4[nH]ccc4c4cccc2c34)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO ZINC000103533163 560050857 /nfs/dbraw/zinc/05/08/57/560050857.db2.gz FDBIITSEQVQLES-FQEVSTJZSA-N -1 1 576.625 6.334 1 0 biogenic,in-vitro KKAFMM C/C=C/c1ccc2oc(-c3cccc(Oc4cc(-c5oc6ccc(/C=C\C)cc6c5C)ccc4[O-])c3)c(C)c2c1 ZINC000095910777 560058375 /nfs/dbraw/zinc/05/83/75/560058375.db2.gz CECWJTLAPIRAPJ-OWNHSFIXSA-N -1 1 526.632 10.694 1 0 biogenic,in-vitro KKAFMM O=C([O-])CCN1CCc2c(c3ccccc3n2Cc2ccc3oc(-c4ccc5ccc(Cl)cc5n4)cc3c2)C1 ZINC000043122534 562646201 /nfs/dbraw/zinc/64/62/01/562646201.db2.gz ABOXSYZUZSDMTI-UHFFFAOYSA-N -1 1 536.031 7.137 1 0 KKAFMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC[C@]1(C)CCc2c(C)c(OCC=C(C)C)c(C)c(C)c2O1 ZINC000043531854 562649207 /nfs/dbraw/zinc/64/92/07/562649207.db2.gz ZSDPKKOYDDNPGL-KYAXXYLDSA-N -1 1 537.678 6.452 1 0 KKAFMM CCCCN(Cc1cc(Cl)c(OCC)c(OC)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000045210267 562659325 /nfs/dbraw/zinc/65/93/25/562659325.db2.gz GDENQWMEUHJVES-UHFFFAOYSA-N -1 1 513.906 6.866 1 0 KKAFMM O=S(=O)(c1ccc(Oc2ccccc2)cc1)N(CCC([O-])(C(F)(F)F)C(F)(F)F)Cc1cccc(O)c1 ZINC000048308819 562663129 /nfs/dbraw/zinc/66/31/29/562663129.db2.gz AUDVPDRLFORCSA-UHFFFAOYSA-N -1 1 549.489 5.621 1 0 KKAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)C=Cc2ccc(Br)cc2)ccc1O ZINC000049757063 562675456 /nfs/dbraw/zinc/67/54/56/562675456.db2.gz QUAHYMIICWUAJI-WJAIWINCSA-N -1 1 691.483 5.390 1 0 KKAFMM Cc1ccc(-c2nc(C(F)(F)F)[n-]c2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1 ZINC000049767118 562677382 /nfs/dbraw/zinc/67/73/82/562677382.db2.gz IMPDTSVRTPOJQL-UHFFFAOYSA-N -1 1 532.526 5.955 1 0 KKAFMM Cc1ccc(-c2[n-]c(C(F)(F)F)nc2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1 ZINC000049767118 562677383 /nfs/dbraw/zinc/67/73/83/562677383.db2.gz IMPDTSVRTPOJQL-UHFFFAOYSA-N -1 1 532.526 5.955 1 0 KKAFMM CCCCC1(CCCC)OC(c2ccc(Cl)cc2Cl)=NN1C(=O)[N-]C(=O)c1cc(F)c(OC)c(F)c1F ZINC000049888661 562691360 /nfs/dbraw/zinc/69/13/60/562691360.db2.gz NOAREPIZQRVUCC-UHFFFAOYSA-N -1 1 560.400 7.040 1 0 KKAFMM C[C@H](C(=O)[N-]OCc1ccccc1)c1cccc([C@H](OC(=O)NOCc2ccccc2)c2ccccc2)c1 ZINC000053243458 562696789 /nfs/dbraw/zinc/69/67/89/562696789.db2.gz HBKANXWNCLYMSA-MUAVYFROSA-N -1 1 510.590 5.986 1 0 KKAFMM O=C(Nc1ccc2ccccc2n1)c1ccc2[nH]c(-c3c(Cl)cc(CCC[P@@](=O)([O-])O)cc3Cl)nc2c1 ZINC000066066676 562709472 /nfs/dbraw/zinc/70/94/72/562709472.db2.gz BMXYNORZKDETBL-UHFFFAOYSA-N -1 1 555.358 6.448 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)Nc1cccc(Cl)c1Cl ZINC000073138082 562733377 /nfs/dbraw/zinc/73/33/77/562733377.db2.gz CGVVKIZILUXNMS-UHFFFAOYSA-N -1 1 550.833 7.911 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@H](C)S[C@H]4c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000082178798 562741796 /nfs/dbraw/zinc/74/17/96/562741796.db2.gz RVGFVNHBHQISPF-GEFUHLBYSA-N -1 1 664.230 8.232 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@H]4c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000082178796 562741822 /nfs/dbraw/zinc/74/18/22/562741822.db2.gz RVGFVNHBHQISPF-QJWGWKRISA-N -1 1 664.230 8.232 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000082182064 562742027 /nfs/dbraw/zinc/74/20/27/562742027.db2.gz WTAKZQAOKXQLEE-LYZLTIECSA-N -1 1 665.834 5.730 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@H]4c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000082185256 562742254 /nfs/dbraw/zinc/74/22/54/562742254.db2.gz PRPARHJXEAMERV-PMERELPUSA-N -1 1 650.203 7.844 1 0 KKAFMM COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000084712352 562750787 /nfs/dbraw/zinc/75/07/87/562750787.db2.gz FAJZUSKJMKJEFQ-UHFFFAOYSA-N -1 1 613.074 5.215 1 0 KKAFMM O=S(=O)([N-]c1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc32)c1)c1ccc2ncccc2c1 ZINC000084712367 562750797 /nfs/dbraw/zinc/75/07/97/562750797.db2.gz NZGDIEANSDPNEK-UHFFFAOYSA-N -1 1 518.594 6.934 1 0 KKAFMM CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1)C(=O)[O-] ZINC000084759567 562753007 /nfs/dbraw/zinc/75/30/07/562753007.db2.gz WECRAWSJRPGSST-YZNIXAGQSA-N -1 1 595.700 5.008 1 0 KKAFMM O=C(Oc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc(C(=O)Oc5ccccc5)c(O)c4)cc3)cc2)cc1O ZINC000095543524 562757321 /nfs/dbraw/zinc/75/73/21/562757321.db2.gz LXEOAISRQXLYDB-UHFFFAOYSA-N -1 1 736.780 6.805 1 0 KKAFMM COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([N-]S(=O)(=O)c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3)cc2)c[nH]1)C(C)C ZINC000095550464 562760209 /nfs/dbraw/zinc/76/02/09/562760209.db2.gz DYXXGTWUAUYWLC-CUPIEXAXSA-N -1 1 817.970 5.356 1 0 KKAFMM COc1cc([C@H](C#CC(C)C)[N@H+]2CC[C@H](CC(=O)[O-])C[C@@H]2c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1 ZINC000095556988 562761975 /nfs/dbraw/zinc/76/19/75/562761975.db2.gz MFXXCQOJSTXKBJ-CVTPTMSISA-N -1 1 553.625 6.837 1 0 KKAFMM COc1cc([C@H](C#CC(C)C)N2CC[C@H](CC(=O)[O-])C[C@@H]2c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1 ZINC000095556988 562761976 /nfs/dbraw/zinc/76/19/76/562761976.db2.gz MFXXCQOJSTXKBJ-CVTPTMSISA-N -1 1 553.625 6.837 1 0 KKAFMM O=C([N-]C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F ZINC000095576388 562770612 /nfs/dbraw/zinc/77/06/12/562770612.db2.gz UHAXAQMWKPYYOJ-UHFFFAOYSA-N -1 1 535.357 5.437 1 0 KKAFMM CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1Oc1cncc(Cl)c1 ZINC000095590158 562775225 /nfs/dbraw/zinc/77/52/25/562775225.db2.gz VRSDQBOAXJCQAK-UHFFFAOYSA-N -1 1 500.791 5.385 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095599239 562777883 /nfs/dbraw/zinc/77/78/83/562777883.db2.gz RIWPGCWMYFCJEG-GMNHBYEWSA-N -1 1 734.838 6.466 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600769 562779194 /nfs/dbraw/zinc/77/91/94/562779194.db2.gz MRJBAMIQPRJKPV-QXXCKKGJSA-N -1 1 740.316 5.396 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095602716 562780199 /nfs/dbraw/zinc/78/01/99/562780199.db2.gz JBIIUXQLCLEPRZ-WYOWBBOASA-N -1 1 700.298 5.637 1 0 KKAFMM Nc1nc(=S)[n-]c2c1[C@H](c1c3cc(Cl)ccc3[nH]c1-c1ccccc1)C=C(c1ccc(Cl)cc1)O2 ZINC000095605063 562781316 /nfs/dbraw/zinc/78/13/16/562781316.db2.gz AIQIQUYFGWWDLW-IBGZPJMESA-N -1 1 517.441 7.742 1 0 KKAFMM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095605489 562781564 /nfs/dbraw/zinc/78/15/64/562781564.db2.gz VVMLJOLDPBRLSP-GHVZQYPWSA-N -1 1 736.353 5.565 1 0 KKAFMM CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(C=C3SC(=O)[N-]C3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2F)C1 ZINC000095607967 562783273 /nfs/dbraw/zinc/78/32/73/562783273.db2.gz LELMLDBIODSMGN-DRQJHZCHSA-N -1 1 802.694 7.573 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(N[C@H]4CCOC4)nc32)c1 ZINC000096175735 562791895 /nfs/dbraw/zinc/79/18/95/562791895.db2.gz QPMGTMPNFDTRKN-NRFANRHFSA-N -1 1 619.748 5.208 1 0 KKAFMM Cc1nc(C(=O)Nc2ccc3nc(-c4ccc(C5CCC(CC(=O)[O-])CC5)cc4)[nH]c3c2)c(C(F)(F)F)o1 ZINC000096273590 562794602 /nfs/dbraw/zinc/79/46/02/562794602.db2.gz JJEDTAIQWCEWQN-UHFFFAOYSA-N -1 1 526.515 6.546 1 0 KKAFMM Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc2nc(-c3ccc(C4CCC(CC(=O)[O-])CC4)cc3)[nH]c2c1 ZINC000096273591 562794614 /nfs/dbraw/zinc/79/46/14/562794614.db2.gz HWSUWZCLHOXEFP-UHFFFAOYSA-N -1 1 534.616 7.194 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5noc(-c6ccccc6)n5)cc4[nH]3)cc2)CC1 ZINC000096273604 562794624 /nfs/dbraw/zinc/79/46/24/562794624.db2.gz XFKCHLVLYAIZPD-UHFFFAOYSA-N -1 1 521.577 6.281 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)cc4[nH]3)cc2)CC1 ZINC000096273605 562794633 /nfs/dbraw/zinc/79/46/33/562794633.db2.gz HVTKRWVZZRSTHI-UHFFFAOYSA-N -1 1 587.602 7.435 1 0 KKAFMM Cc1cccc([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)[O-])cc4)nc3C)CC2)c1 ZINC000096285401 562795647 /nfs/dbraw/zinc/79/56/47/562795647.db2.gz HVCNZNXEJRDNJD-HKBQPEDESA-N -1 1 584.717 5.811 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@@H](c1cccc(CS(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044972 562806381 /nfs/dbraw/zinc/80/63/81/562806381.db2.gz UVPFSGQRUDOKFF-MUUNZHRXSA-N -1 1 519.663 5.940 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763955 562807657 /nfs/dbraw/zinc/80/76/57/562807657.db2.gz ZHHWQQIXOARMKM-XMMPIXPASA-N -1 1 558.494 6.110 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3)c1)C1CC1)CCCCCC2 ZINC000100763722 562807662 /nfs/dbraw/zinc/80/76/62/562807662.db2.gz XHHYDBYLJJOWLO-XMMPIXPASA-N -1 1 514.043 6.001 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3cccc(Br)c3)c1)C1CC1)CCCCCC2 ZINC000100763952 562807693 /nfs/dbraw/zinc/80/76/93/562807693.db2.gz ZHHWQQIXOARMKM-DEOSSOPVSA-N -1 1 558.494 6.110 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764118 562807710 /nfs/dbraw/zinc/80/77/10/562807710.db2.gz OKJAQAXBTWOCKM-DEOSSOPVSA-N -1 1 547.595 6.366 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170138 562809590 /nfs/dbraw/zinc/80/95/90/562809590.db2.gz VKFZRZZTZMBOEB-DEOSSOPVSA-N -1 1 547.595 6.366 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178084 562809678 /nfs/dbraw/zinc/80/96/78/562809678.db2.gz QJAJQLXUTPRZBM-NDEPHWFRSA-N -1 1 529.658 6.500 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc4ccccc4c3)c1)C1CC1)CCCCCC2 ZINC000101178085 562809687 /nfs/dbraw/zinc/80/96/87/562809687.db2.gz QJAJQLXUTPRZBM-MUUNZHRXSA-N -1 1 529.658 6.500 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@H](c1c2cc(C)ccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103154657 562814551 /nfs/dbraw/zinc/81/45/51/562814551.db2.gz WOPRZOMOSSUCCL-GRKNLSHJSA-N -1 1 543.070 8.199 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000103154676 562814557 /nfs/dbraw/zinc/81/45/57/562814557.db2.gz SPUKSKIBIOTREC-MVSFAKPFSA-N -1 1 508.625 7.545 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@@H](c3c(C)[n-][nH]c3=O)c3c4cc(C)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103154665 562814563 /nfs/dbraw/zinc/81/45/63/562814563.db2.gz LTTPABZYUPJTFW-PPTMTGTBSA-N -1 1 538.651 7.554 1 0 KKAFMM Cc1cc2c(c(Oc3cccc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C1CCCC1)C2=O ZINC000103236944 562818926 /nfs/dbraw/zinc/81/89/26/562818926.db2.gz VAUXCDKWINZQLS-UHFFFAOYSA-N -1 1 511.987 5.175 1 0 KKAFMM Cc1cccc(C[C@@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c1 ZINC000103238885 562819209 /nfs/dbraw/zinc/81/92/09/562819209.db2.gz UCYRDIDDQQLXJK-OAQYLSRUSA-N -1 1 578.600 5.491 1 0 KKAFMM O=S(=O)(c1cccs1)N1CCN(c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)[C@@H](c2ccccc2)C1 ZINC000103238938 562819211 /nfs/dbraw/zinc/81/92/11/562819211.db2.gz XZEBKNCDKCDYQZ-LJQANCHMSA-N -1 1 550.546 5.313 1 0 KKAFMM Cc1ccccc1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000103238882 562819235 /nfs/dbraw/zinc/81/92/35/562819235.db2.gz IDZPDGNBPKADKC-NRFANRHFSA-N -1 1 578.600 5.491 1 0 KKAFMM COc1ncc(-c2ccc3nc(N)n(-c4cccc(C(F)(F)F)c4)c(=O)c3c2)cc1S(=O)(=O)[N-]c1ccc(F)cc1F ZINC000103264414 562821916 /nfs/dbraw/zinc/82/19/16/562821916.db2.gz FCHSEIZGAPJLKJ-UHFFFAOYSA-N -1 1 603.529 5.136 1 0 KKAFMM CCc1cccc([N-]S(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(OC(C)=O)c(OC(C)=O)c4)cccc32)c1 ZINC000103280043 562823422 /nfs/dbraw/zinc/82/34/22/562823422.db2.gz HETCUUAQOZFICF-BMRADRMJSA-N -1 1 572.639 5.706 1 0 KKAFMM CN1CCN(Cc2cccc(-c3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c([O-])c(Cl)c5)cc43)c2)CC1 ZINC000114037522 562827155 /nfs/dbraw/zinc/82/71/55/562827155.db2.gz CKXMEAJOTBAUPV-UHFFFAOYSA-N -1 1 546.498 6.921 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](CC)(c2ccc3c(c2)OCCO3)C1=O ZINC000114049699 562827404 /nfs/dbraw/zinc/82/74/04/562827404.db2.gz ZVBBQBPDJQNSCO-SANMLTNESA-N -1 1 618.571 5.739 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000114059208 562827501 /nfs/dbraw/zinc/82/75/01/562827501.db2.gz CPQCGFUJBVRNLS-SANMLTNESA-N -1 1 604.588 6.365 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc(OCC)cc2)C1=O ZINC000114060016 562827551 /nfs/dbraw/zinc/82/75/51/562827551.db2.gz IAUYPBWLYMUNHS-NDEPHWFRSA-N -1 1 632.642 6.929 1 0 KKAFMM CC(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c2cc(Br)ccc21 ZINC000114364400 562828180 /nfs/dbraw/zinc/82/81/80/562828180.db2.gz PBDYUQKJELGUAK-UHFFFAOYSA-N -1 1 526.431 5.674 1 0 KKAFMM O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc([O-])c3c2)c(Cl)[nH]1 ZINC000115471163 562828945 /nfs/dbraw/zinc/82/89/45/562828945.db2.gz RCYZPBYSKQZUTF-BVRWQAIYSA-N -1 1 613.465 5.020 1 0 KKAFMM O=C([O-])CCCN1C[C@@H](c2nn[nH]n2)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140022883 562832854 /nfs/dbraw/zinc/83/28/54/562832854.db2.gz ULSLRSDZZLBPFE-QUEMPRKLSA-N -1 1 539.636 5.577 1 0 KKAFMM CC(C)C[C@]1(C)N=C(c2cccc(F)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000142731361 562834293 /nfs/dbraw/zinc/83/42/93/562834293.db2.gz ZWDVYGWCRADFRI-AYWVHJORSA-N -1 1 547.679 5.230 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cn(C5CCCCC5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000144532347 562836345 /nfs/dbraw/zinc/83/63/45/562836345.db2.gz CDCRSJXQZQZTJH-UHFFFAOYSA-N -1 1 568.596 6.162 1 0 KKAFMM CCCCc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000150543389 562844292 /nfs/dbraw/zinc/84/42/92/562844292.db2.gz KAXGDCVKDLAZFQ-RLANJUCJSA-N -1 1 632.569 6.286 1 0 KKAFMM CCCCc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000150543389 562844293 /nfs/dbraw/zinc/84/42/93/562844293.db2.gz KAXGDCVKDLAZFQ-RLANJUCJSA-N -1 1 632.569 6.286 1 0 KKAFMM COc1ccc([N-]S(C)(=O)=O)c(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1 ZINC000150603131 562847378 /nfs/dbraw/zinc/84/73/78/562847378.db2.gz SDOZEKMFHJJCPN-DEOSSOPVSA-N -1 1 647.480 5.538 1 0 KKAFMM CC(=O)O[C@H]1C[C@]2(CO)[C@@H]3CC[C@]4(C)[C@@H](C)C([O-])=CC(=O)[C@@H]4[C@]3(C)CC[C@@]2(C)[C@@H]2CC(C)(C)CC[C@]12C ZINC000169301473 562852912 /nfs/dbraw/zinc/85/29/12/562852912.db2.gz LGNUPYROIAIKBW-WKOJFLLTSA-N -1 1 514.747 6.150 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cnccc2C(F)(F)F)=NC12CCC(C(C)(C)C)CC2 ZINC000169312978 562855534 /nfs/dbraw/zinc/85/55/34/562855534.db2.gz WUMDASZKCLTWBH-STUMSYOLSA-N -1 1 652.766 6.675 1 0 KKAFMM CCCCCC[C@H](C)C/C(C)=C\[C@@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc([O-])c(CCO)c(=O)o1)CO ZINC000169317267 562855925 /nfs/dbraw/zinc/85/59/25/562855925.db2.gz FFTOWXZOJFEINY-QQDJWPDZSA-N -1 1 504.708 5.573 1 0 KKAFMM O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2s1)c1ccccc1 ZINC000169326354 562857805 /nfs/dbraw/zinc/85/78/05/562857805.db2.gz XNNAUVRGCLQYEJ-UHFFFAOYSA-N -1 1 524.567 5.971 1 0 KKAFMM CN1C(c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)=C(C2CCCCC2)[C@@H]2SC(C(=O)[O-])=C[C@@H]21 ZINC000169363104 562864318 /nfs/dbraw/zinc/86/43/18/562864318.db2.gz HYOXASZMNNXLAB-ZBWWXOROSA-N -1 1 615.796 5.918 1 0 KKAFMM COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(SC(F)(F)F)cc1 ZINC000169696211 562865972 /nfs/dbraw/zinc/86/59/72/562865972.db2.gz HQLGEJDRWNHBBU-VXKWHMMOSA-N -1 1 509.546 5.212 1 0 KKAFMM O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1cccc(Cl)c1[O-] ZINC000205694360 562875706 /nfs/dbraw/zinc/87/57/06/562875706.db2.gz VEJHPHAWLFRSBQ-UHFFFAOYSA-N -1 1 544.605 6.946 1 0 KKAFMM CN1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4cc(C(F)(F)F)c(-c5cc(Cl)c([O-])c(Cl)c5)cc43)cn2)CC1 ZINC000219362708 562878106 /nfs/dbraw/zinc/87/81/06/562878106.db2.gz XHQKBFOEOOBPPM-UHFFFAOYSA-N -1 1 616.471 7.416 1 0 KKAFMM COc1ccccc1-n1nc2c(c1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCc1nn[n-]n1)C2=O ZINC000224075594 562880288 /nfs/dbraw/zinc/88/02/88/562880288.db2.gz LXVKCNFEVHJFNO-NDEPHWFRSA-N -1 1 590.471 6.153 1 0 KKAFMM CCCCOc1cc([O-])c2c(c1)oc(-c1ccc(OCCCC)c(OCCCC)c1)c(OCCCC)c2=O ZINC000299828897 562884654 /nfs/dbraw/zinc/88/46/54/562884654.db2.gz JMSVYVHSWBDXJQ-UHFFFAOYSA-N -1 1 526.670 7.881 1 0 KKAFMM O=C1CS[C@H](c2cccs2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299831448 562885571 /nfs/dbraw/zinc/88/55/71/562885571.db2.gz PVXMBSAGGKXACH-OAQYLSRUSA-N -1 1 534.519 6.554 1 0 KKAFMM CC(=O)Nc1ccc2nc(-c3cccc([N-]S(=O)(=O)c4cccc5ccccc54)c3)nc(N3CCOCC3)c2c1 ZINC000299832722 562885924 /nfs/dbraw/zinc/88/59/24/562885924.db2.gz KGXGQVMIUTXLRP-UHFFFAOYSA-N -1 1 553.644 5.046 1 0 KKAFMM O=C1CS[C@H](c2ccco2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299832782 562885967 /nfs/dbraw/zinc/88/59/67/562885967.db2.gz SXFAJEGTLNCRCT-OAQYLSRUSA-N -1 1 518.451 6.085 1 0 KKAFMM CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3nc(-c4ccc(C(F)(F)F)cc4)ccc3c(=O)[n-]2)c1 ZINC000299838567 562887882 /nfs/dbraw/zinc/88/78/82/562887882.db2.gz VGZHNZPNCFKKSD-UHFFFAOYSA-N -1 1 500.908 6.009 1 0 KKAFMM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(N5CCCCC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843427 562889036 /nfs/dbraw/zinc/88/90/36/562889036.db2.gz SZSKKLMDTQFTCK-WUJLNSSWSA-N -1 1 780.912 5.744 1 0 KKAFMM CCOc1ccc2[nH]c(=NCCCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)sc2c1 ZINC000473154320 562902100 /nfs/dbraw/zinc/90/21/00/562902100.db2.gz GFEFEHXJNMIHBR-UHFFFAOYSA-N -1 1 502.592 5.867 1 0 KKAFMM CC(=O)Nc1ccc2[nH]c(=NCCCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)sc2c1 ZINC000473154401 562902179 /nfs/dbraw/zinc/90/21/79/562902179.db2.gz HBQGVLCGTUNOPZ-UHFFFAOYSA-N -1 1 515.591 5.427 1 0 KKAFMM O=c1cc(OCCCCN=c2[nH]c3ccc(I)cc3s2)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000473157248 562902508 /nfs/dbraw/zinc/90/25/08/562902508.db2.gz UPZUGMOIVOCUIN-UHFFFAOYSA-N -1 1 584.435 6.073 1 0 KKAFMM CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000584905477 562905850 /nfs/dbraw/zinc/90/58/50/562905850.db2.gz ZFKNKAYLMPNXQG-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 in-vitro KKAFMM Cc1cc2ccc(F)cc2nc1-c1ccc2c(c1)CC[C@@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653664886 562905943 /nfs/dbraw/zinc/90/59/43/562905943.db2.gz IDGBYHLKGFLWNN-NDEPHWFRSA-N -1 1 505.549 6.490 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccsc1)c1ccc(-c2nc(C(F)(F)F)ccc2C(F)(F)F)cc1 ZINC000653668921 562906097 /nfs/dbraw/zinc/90/60/97/562906097.db2.gz LAYRFABAFXXPJI-UHFFFAOYSA-N -1 1 538.469 7.106 1 0 KKAFMM CN(Cc1ccc2ncccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653681038 562906337 /nfs/dbraw/zinc/90/63/37/562906337.db2.gz OCJKXSUPMHLKMC-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM CN(Cc1cccc2cnccc21)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653682828 562906388 /nfs/dbraw/zinc/90/63/88/562906388.db2.gz FISZAVZQKBAXLF-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653684760 562906450 /nfs/dbraw/zinc/90/64/50/562906450.db2.gz IXUAPLGOSSCMSB-UHFFFAOYSA-N -1 1 593.652 5.735 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653691249 562906730 /nfs/dbraw/zinc/90/67/30/562906730.db2.gz PDTFVEVNPHTRLA-LDNVYYCDSA-N -1 1 648.749 7.671 1 0 KKAFMM CCCCCOc1cc([O-])c2c(=O)c(OCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653691275 562906790 /nfs/dbraw/zinc/90/67/90/562906790.db2.gz WCJSOTNEVAXCRM-LXANVCGNSA-N -1 1 620.695 6.891 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653697668 562907088 /nfs/dbraw/zinc/90/70/88/562907088.db2.gz LBCVYJXWEBCACR-UHFFFAOYSA-N -1 1 658.763 5.768 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653697668 562907089 /nfs/dbraw/zinc/90/70/89/562907089.db2.gz LBCVYJXWEBCACR-UHFFFAOYSA-N -1 1 658.763 5.768 1 0 KKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(OCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)cc2)S1 ZINC000653706063 562907799 /nfs/dbraw/zinc/90/77/99/562907799.db2.gz ZDEFXSHYMSYJBG-XZOQPEGZSA-N -1 1 501.526 6.189 1 0 KKAFMM COC(=O)[C@@H](N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1)C(C)C ZINC000653713265 562908268 /nfs/dbraw/zinc/90/82/68/562908268.db2.gz QPJMFFJAOOEBCL-WTMVGVENSA-N -1 1 539.477 5.224 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CN(C)C(=O)c3ccccc3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653750439 562910659 /nfs/dbraw/zinc/91/06/59/562910659.db2.gz ZBGFFPYSCHYSJH-UHFFFAOYSA-N -1 1 650.135 5.752 1 0 KKAFMM CCOC(=O)c1nc2ccccc2c(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3[O-])cc2)n1 ZINC000653752980 562910770 /nfs/dbraw/zinc/91/07/70/562910770.db2.gz VYLUWADEXBTAKK-UHFFFAOYSA-N -1 1 520.545 5.127 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc(-c3ccccc3)nc3ccccc32)cc1 ZINC000653758327 562911100 /nfs/dbraw/zinc/91/11/00/562911100.db2.gz FXSKCEQLFOBMDL-UHFFFAOYSA-N -1 1 524.580 6.617 1 0 KKAFMM CN(Cc1cccc2cccnc21)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653767401 562911660 /nfs/dbraw/zinc/91/16/60/562911660.db2.gz GLOAJWBQIZQWQB-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 KKAFMM CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653767524 562911667 /nfs/dbraw/zinc/91/16/67/562911667.db2.gz WTJPKNALVOKWTO-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 KKAFMM COc1cc2cc(Cl)ccc2nc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653775391 562911880 /nfs/dbraw/zinc/91/18/80/562911880.db2.gz DAGMFHWZCPXFRJ-UHFFFAOYSA-N -1 1 517.006 6.884 1 0 KKAFMM [O-]c1c(Br)cc2cc1Oc1ccc(cc1)CCc1ccc(Br)c(O)c1-c1ccc(cc1O)CC2 ZINC000653861204 562915994 /nfs/dbraw/zinc/91/59/94/562915994.db2.gz ZCAUBMSYOQWQPO-UHFFFAOYSA-N -1 1 582.288 7.672 1 0 KKAFMM COc1c([O-])c(CCc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCC[C@@H](O)C=Cc1ccccc1 ZINC000150350047 565202556 /nfs/dbraw/zinc/20/25/56/565202556.db2.gz IBXLDXCCWUKYQW-LVPXNJDFSA-N -1 1 652.723 7.929 1 0 biogenic,in-vitro KKAFMM Cc1c2c(cc3c1[C@@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@H]14)oc1cc(CO)cc(O)c12 ZINC000100772798 571816394 /nfs/dbraw/zinc/81/63/94/571816394.db2.gz XVQCWVVYGNETPD-ATVGBTSUSA-N -1 1 568.578 5.321 1 0 endogenous,in-man KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@@H](CCCO)[C@H](Cc3ccnc(N)c3)C2)[C@H](O)C1 ZINC000085492611 291929608 /nfs/dbraw/zinc/92/96/08/291929608.db2.gz HVLNFOZTKKQCCP-QTCDCEEFSA-N -1 1 602.857 5.662 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000254014322 551089177 /nfs/dbraw/zinc/08/91/77/551089177.db2.gz VSGDYFXFEPKTGU-XUTJKUGGSA-N -1 1 559.593 5.990 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000254014322 551089179 /nfs/dbraw/zinc/08/91/79/551089179.db2.gz VSGDYFXFEPKTGU-XUTJKUGGSA-N -1 1 559.593 5.990 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253697717 551089442 /nfs/dbraw/zinc/08/94/42/551089442.db2.gz CHYPABFSTPTACZ-XTJBDQBJSA-N -1 1 599.658 6.867 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253697717 551089443 /nfs/dbraw/zinc/08/94/43/551089443.db2.gz CHYPABFSTPTACZ-XTJBDQBJSA-N -1 1 599.658 6.867 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253655964 551090828 /nfs/dbraw/zinc/09/08/28/551090828.db2.gz NTYOEVCFFMCUOK-IHLLOCCUSA-N -1 1 570.525 6.885 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253655964 551090831 /nfs/dbraw/zinc/09/08/31/551090831.db2.gz NTYOEVCFFMCUOK-IHLLOCCUSA-N -1 1 570.525 6.885 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066262742 551091039 /nfs/dbraw/zinc/09/10/39/551091039.db2.gz IQBYLOOYQGIZCS-UHFFFAOYSA-N -1 1 574.350 6.236 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066262742 551091042 /nfs/dbraw/zinc/09/10/42/551091042.db2.gz IQBYLOOYQGIZCS-UHFFFAOYSA-N -1 1 574.350 6.236 1 0 KKAFMM C[C@H](c1ccc(C(=O)Nc2nnn[n-]2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1 ZINC000066058904 551091052 /nfs/dbraw/zinc/09/10/52/551091052.db2.gz UCXDATDHRBYGIQ-OAHLLOKOSA-N -1 1 603.483 6.389 1 0 KKAFMM C[C@H](c1ccc(C(=O)Nc2nn[n-]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1 ZINC000066058904 551091055 /nfs/dbraw/zinc/09/10/55/551091055.db2.gz UCXDATDHRBYGIQ-OAHLLOKOSA-N -1 1 603.483 6.389 1 0 KKAFMM C[C@@H](c1ccc(C(=O)Nc2nnn[n-]2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1 ZINC000066058903 551091060 /nfs/dbraw/zinc/09/10/60/551091060.db2.gz UCXDATDHRBYGIQ-HNNXBMFYSA-N -1 1 603.483 6.389 1 0 KKAFMM C[C@@H](c1ccc(C(=O)Nc2nn[n-]n2)cc1)n1nc(-c2ccc(OC(F)(F)F)cc2)cc1-c1ccc(OC(F)(F)F)cc1 ZINC000066058903 551091062 /nfs/dbraw/zinc/09/10/62/551091062.db2.gz UCXDATDHRBYGIQ-HNNXBMFYSA-N -1 1 603.483 6.389 1 0 KKAFMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000017885403 553600400 /nfs/dbraw/zinc/60/04/00/553600400.db2.gz XRRUMWXHOCJKPC-VSGBNLITSA-N -1 1 508.622 5.787 3 0 KKAFMM O=C([O-])c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1 ZINC000003925810 561686657 /nfs/dbraw/zinc/68/66/57/561686657.db2.gz CIIKNCICYINXBJ-UHFFFAOYSA-N -1 1 555.638 6.142 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@@H]4c4ccccc4)n3)cc2)ccc1Cl ZINC000006013607 561701887 /nfs/dbraw/zinc/70/18/87/561701887.db2.gz VQEAREVJSIICME-XMMPIXPASA-N -1 1 558.106 6.052 1 0 KKAFMM CSc1cccc(-c2cccc(S(=O)(=O)[N-]c3cc4c(Cl)n[nH]c4c(NCC(C)C)c3)c2)c1 ZINC000013531412 561717592 /nfs/dbraw/zinc/71/75/92/561717592.db2.gz HVTQPTZXQAGQNN-UHFFFAOYSA-N -1 1 501.077 6.474 1 0 KKAFMM O=C1C[C@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000014955270 561747381 /nfs/dbraw/zinc/74/73/81/561747381.db2.gz FHGPNSZZDVEKMB-RBBKRZOGSA-N -1 1 571.606 6.318 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@@H+]2C2CCCCC2)ccc2c1CCCC2 ZINC000014964643 561749516 /nfs/dbraw/zinc/74/95/16/561749516.db2.gz ZDGUHSILERAOJM-QHCPKHFHSA-N -1 1 525.715 5.664 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@H+]2C2CCCCC2)ccc2c1CCCC2 ZINC000014964643 561749517 /nfs/dbraw/zinc/74/95/17/561749517.db2.gz ZDGUHSILERAOJM-QHCPKHFHSA-N -1 1 525.715 5.664 1 0 KKAFMM CCCCc1nc2ccccc2n1CCc1cc(I)c([O-])c(I)c1 ZINC000026278875 561778768 /nfs/dbraw/zinc/77/87/68/561778768.db2.gz VDPXXLREHAEINT-UHFFFAOYSA-N -1 1 546.190 5.536 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1 ZINC000026482477 561791851 /nfs/dbraw/zinc/79/18/51/561791851.db2.gz WJFRXADPCMCUSX-YUDQIZAISA-N -1 1 508.618 6.200 1 0 KKAFMM O=C([O-])[C@H](Cc1cc(I)c(O)c(I)c1)c1ccc(-c2ccccc2)cc1 ZINC000026497144 561794545 /nfs/dbraw/zinc/79/45/45/561794545.db2.gz YKQIMDGSCVRXKA-QGZVFWFLSA-N -1 1 570.164 5.679 1 0 KKAFMM CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NS(=O)(=O)c4cccc(C(=O)[O-])c4)cc3)sc2c1 ZINC000026571118 561798224 /nfs/dbraw/zinc/79/82/24/561798224.db2.gz GQPNZXOYLAENFN-UHFFFAOYSA-N -1 1 640.164 7.251 1 0 KKAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CC[N-]C(=O)C(F)(F)F)c1ccccc1 ZINC000026576385 561800212 /nfs/dbraw/zinc/80/02/12/561800212.db2.gz WMOBXDNVCGRSLN-GIIBWMQBSA-N -1 1 681.756 5.062 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)c2ccc(CC(C)C)cc2)CC1 ZINC000026745552 561818744 /nfs/dbraw/zinc/81/87/44/561818744.db2.gz UGTTXMJFJCQFGL-DIPNUNPCSA-N -1 1 679.858 7.722 1 0 KKAFMM CCc1ccc([C@H](CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)cc1 ZINC000026745568 561818780 /nfs/dbraw/zinc/81/87/80/561818780.db2.gz WDPGQOCQUPHOAZ-DHUJRADRSA-N -1 1 651.804 7.086 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)c2ccccc2)CC1 ZINC000026748506 561819245 /nfs/dbraw/zinc/81/92/45/561819245.db2.gz PDHKIALHJPYYOB-MGBGTMOVSA-N -1 1 623.750 6.524 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)c1ccccc1)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026995446 561833062 /nfs/dbraw/zinc/83/30/62/561833062.db2.gz KULPQNMXJAAJOM-QAXCHELISA-N -1 1 614.787 5.191 1 0 KKAFMM CC(C)OCCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](c2ccccc2)C(C)(C)C)cc1 ZINC000027195873 561844289 /nfs/dbraw/zinc/84/42/89/561844289.db2.gz UNUUFLTUZOLRDF-RAWUVJNISA-N -1 1 616.755 5.964 1 0 KKAFMM CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OCCOC)cc1 ZINC000027189561 561843315 /nfs/dbraw/zinc/84/33/15/561843315.db2.gz YPCZZHQNKFJAOP-FUKIBTTHSA-N -1 1 574.674 5.045 1 0 KKAFMM CCc1cccc(CC)c1N(C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000027195046 561844082 /nfs/dbraw/zinc/84/40/82/561844082.db2.gz ZDGQZBNPWPRKMF-ICTSCBFQSA-N -1 1 544.648 5.053 1 0 KKAFMM CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc([C@@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000027518093 561861852 /nfs/dbraw/zinc/86/18/52/561861852.db2.gz DSHYGKAKVRNSRB-AHWVRZQESA-N -1 1 576.694 5.344 1 0 KKAFMM CN(CC(=O)NCCc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027874217 561888542 /nfs/dbraw/zinc/88/85/42/561888542.db2.gz SRLCKFGMOQLAKE-XIFFEERXSA-N -1 1 594.604 5.526 1 0 KKAFMM COc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000027992946 561893312 /nfs/dbraw/zinc/89/33/12/561893312.db2.gz UTWGURDRIAPSSN-UHFFFAOYSA-N -1 1 557.672 6.298 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230865 561909122 /nfs/dbraw/zinc/90/91/22/561909122.db2.gz RLSOYIYRBIXBNU-RDKKHIPBSA-N -1 1 730.803 5.010 1 0 KKAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NCc1ccccc1)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000028394015 561922772 /nfs/dbraw/zinc/92/27/72/561922772.db2.gz ICKWFVFNBMMLNH-AZIJPUFSSA-N -1 1 549.756 5.167 1 0 KKAFMM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2 ZINC000028640125 561942681 /nfs/dbraw/zinc/94/26/81/561942681.db2.gz LVTCEBCCLKRNQN-GOSISDBHSA-N -1 1 500.979 5.697 1 0 KKAFMM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028640125 561942682 /nfs/dbraw/zinc/94/26/82/561942682.db2.gz LVTCEBCCLKRNQN-GOSISDBHSA-N -1 1 500.979 5.697 1 0 KKAFMM O=C(c1ccccc1)c1cnc2c(cccc2C(F)(F)F)c1-c1cccc(NCc2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1 ZINC000028647431 561945465 /nfs/dbraw/zinc/94/54/65/561945465.db2.gz WXKZUGIMAGOYQL-LQKURTRISA-N -1 1 625.697 9.093 1 0 KKAFMM O=C1[N-]C(=S)SC1=Cc1c(-c2ccccc2)nn(C2CCCCC2)c1N1CCN(c2ncccn2)CC1 ZINC000028822837 561967597 /nfs/dbraw/zinc/96/75/97/561967597.db2.gz UQMZELVCXDWQHK-PYCFMQQDSA-N -1 1 531.711 5.501 1 0 KKAFMM Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc([N-]c3cnccn3)sc2c1 ZINC000029126202 561998548 /nfs/dbraw/zinc/99/85/48/561998548.db2.gz SVTYKBWFLKRWIG-UHFFFAOYSA-N -1 1 548.550 6.662 1 0 KKAFMM O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCC[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000029217953 562006816 /nfs/dbraw/zinc/00/68/16/562006816.db2.gz AWQIKMMHJLVARE-INIZCTEOSA-N -1 1 512.484 5.102 1 0 KKAFMM CC(C)=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1C)O2 ZINC000034621404 562039284 /nfs/dbraw/zinc/03/92/84/562039284.db2.gz RWISIGCRZMGSRR-HOPWNJNGSA-N -1 1 521.679 6.752 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802393 562041893 /nfs/dbraw/zinc/04/18/93/562041893.db2.gz FGEWPRGSHIGWTP-UHFFFAOYSA-N -1 1 545.523 5.691 1 0 KKAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4cc(-c5ccccc5)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802397 562042048 /nfs/dbraw/zinc/04/20/48/562042048.db2.gz SDPYWOXUCQVWHK-UHFFFAOYSA-N -1 1 527.533 5.551 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4cccc(F)c4)c3)C2)cc1OC1CCCC1 ZINC000034820611 562043611 /nfs/dbraw/zinc/04/36/11/562043611.db2.gz PZMUQSFTSRBMSA-FQEVSTJZSA-N -1 1 524.614 5.477 1 0 KKAFMM CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl ZINC000038149639 562065989 /nfs/dbraw/zinc/06/59/89/562065989.db2.gz KNISWKWBHJJIBH-UHFFFAOYSA-N -1 1 527.292 7.296 1 0 KKAFMM C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3c(-c3cccc(O)c3)c2O[C@@]1(C)C1CCCC1 ZINC000085595270 560064144 /nfs/dbraw/zinc/06/41/44/560064144.db2.gz DUGDCEITGLLWQQ-TXONAAPKSA-N -1 1 520.578 5.125 1 0 biogenic,in-vitro KKAFMM COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(-c3c(OC)cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc43)c1)CC2=O ZINC000085570826 560069847 /nfs/dbraw/zinc/06/98/47/560069847.db2.gz BIJBQEYNZGINJR-AREMUKBSSA-N -1 1 568.534 5.673 1 0 biogenic,in-vitro KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]2(O)C[C@@H](Cc3ccnc(N)c3)C3(CCCC3)C2)[C@H](O)C1 ZINC000085492593 560075226 /nfs/dbraw/zinc/07/52/26/560075226.db2.gz FJHOXKGMJRZLNC-IGQFPJPFSA-N -1 1 598.869 6.834 1 0 biogenic,in-vitro KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](CC)(c2ccc3c(c2)OCO3)C1=O ZINC000043196249 562646771 /nfs/dbraw/zinc/64/67/71/562646771.db2.gz ANGMNRLPRMARHS-VWLOTQADSA-N -1 1 604.544 5.696 1 0 KKAFMM CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045365614 562662075 /nfs/dbraw/zinc/66/20/75/562662075.db2.gz FRUCELJGZUOAPI-HBGVWJBISA-N -1 1 502.499 7.134 1 0 KKAFMM CCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1OC)O2 ZINC000045390460 562662517 /nfs/dbraw/zinc/66/25/17/562662517.db2.gz UOULUSNRLONYPV-WZMUHWBOSA-N -1 1 525.667 6.286 1 0 KKAFMM CCCCN(Cc1cnccc1-c1ccc(Br)cc1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000049710832 562671880 /nfs/dbraw/zinc/67/18/80/562671880.db2.gz VLJKHXGTSNITKV-UHFFFAOYSA-N -1 1 561.364 7.630 1 0 KKAFMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)C=Cc2ccc(Br)cc2)ccc1O ZINC000049757061 562675441 /nfs/dbraw/zinc/67/54/41/562675441.db2.gz QUAHYMIICWUAJI-MTVXKIMJSA-N -1 1 691.483 5.390 1 0 KKAFMM COc1cc(-c2nc(C(F)(F)F)[n-]c2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc(OC)c1OC ZINC000049757122 562675587 /nfs/dbraw/zinc/67/55/87/562675587.db2.gz IFCZHLYGPQRXKW-UHFFFAOYSA-N -1 1 608.577 5.673 1 0 KKAFMM C[C@@H](OCCc1c2c3c(ccc(OCc4ccc(-c5ccccc5)cn4)c3C[C@H](C)S2)n1Cc1ccc(Cl)cc1)c1nn[n-]n1 ZINC000049853638 562689076 /nfs/dbraw/zinc/68/90/76/562689076.db2.gz GKQYYVGEGDRSBE-XZOQPEGZSA-N -1 1 637.209 7.854 1 0 KKAFMM O=S(=O)([N-]c1ccc2c(c1)Cc1cc(NS(=O)(=O)c3cc(F)c(F)c(F)c3)ccc1-2)c1cc(F)c(F)c(F)c1 ZINC000049878420 562690619 /nfs/dbraw/zinc/69/06/19/562690619.db2.gz FQSGNGDAVDQPES-UHFFFAOYSA-N -1 1 584.519 5.694 1 0 KKAFMM O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)CCN2CCCCC2)cc1 ZINC000049898854 562692925 /nfs/dbraw/zinc/69/29/25/562692925.db2.gz QWPCVZDUCHTGOP-UHFFFAOYSA-N -1 1 700.301 7.200 1 0 KKAFMM C[C@@H](C(=O)[N-]OCc1ccccc1)c1cccc([C@H](OC(=O)NOCc2ccccc2)c2ccccc2)c1 ZINC000053243460 562696807 /nfs/dbraw/zinc/69/68/07/562696807.db2.gz HBKANXWNCLYMSA-RNWIMVQKSA-N -1 1 510.590 5.986 1 0 KKAFMM COCOc1ccc(-c2oc3c(C/C=C(\C)CCC=C(C)C)ccc([O-])c3c(=O)c2OCOC)c(OCOC)c1 ZINC000059796367 562702321 /nfs/dbraw/zinc/70/23/21/562702321.db2.gz XHBFWPHNXAPYKY-UFFVCSGVSA-N -1 1 554.636 6.349 3 0 KKAFMM COc1cc(-c2nc3sc4c(cccc4[O-])c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC ZINC000066105133 562711829 /nfs/dbraw/zinc/71/18/29/562711829.db2.gz MIJSYHUMKXEFQH-UHFFFAOYSA-N -1 1 553.434 5.820 1 0 KKAFMM Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NC(C)(C)C)n1 ZINC000071329933 562719038 /nfs/dbraw/zinc/71/90/38/562719038.db2.gz UVAYJCNXALJIMC-UHFFFAOYSA-N -1 1 630.618 5.680 1 0 KKAFMM CCCNc1nc(C)cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 ZINC000071330069 562719093 /nfs/dbraw/zinc/71/90/93/562719093.db2.gz KVYBERCRZGEUHM-UHFFFAOYSA-N -1 1 616.591 5.292 1 0 KKAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072117018 562723359 /nfs/dbraw/zinc/72/33/59/562723359.db2.gz WQPRMHIOJPNAMZ-IZEXYCQBSA-N -1 1 590.680 5.071 1 0 KKAFMM O=C([O-])Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000073275505 562737254 /nfs/dbraw/zinc/73/72/54/562737254.db2.gz NJVQKXWXRNOABJ-UHFFFAOYSA-N -1 1 549.432 5.496 1 0 KKAFMM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000073292573 562737571 /nfs/dbraw/zinc/73/75/71/562737571.db2.gz IWYDXTFMQZKWDQ-UHFFFAOYSA-N -1 1 581.474 5.752 1 0 KKAFMM CC(C)=CCC1(CC=C(C)C)C(=O)[C@@](O)(CC=C(C)C)C(=O)c2oc3cc4c(c([O-])c3c(=O)c21)C=CC(C)(C)O4 ZINC000084617164 562744758 /nfs/dbraw/zinc/74/47/58/562744758.db2.gz JSDUZPVYJLXUCC-MGBGTMOVSA-N -1 1 546.660 6.486 1 0 KKAFMM N[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCCc1c[nH]c2ccccc12 ZINC000084671524 562748601 /nfs/dbraw/zinc/74/86/01/562748601.db2.gz JXJCIYYKPNMIAX-WNOXWKSXSA-N -1 1 679.777 6.358 1 0 KKAFMM CN1CCN(Cc2ccccc2CS(=O)(=O)NCCc2c(CCCc3ccc(C(=O)[O-])cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)CC1 ZINC000095541614 562756247 /nfs/dbraw/zinc/75/62/47/562756247.db2.gz PNIGCTYELWZCEM-UHFFFAOYSA-N -1 1 789.442 8.215 1 0 KKAFMM COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([N-]S(=O)(=O)c5ccc(Oc6ccccc6)cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000095550206 562760010 /nfs/dbraw/zinc/76/00/10/562760010.db2.gz ANVLVZUFYOODDX-AUUUEPFHSA-N -1 1 764.809 6.440 1 0 KKAFMM COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3ccc([N-]S(=O)(=O)c5ccc(-c6ccccc6)cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000095550312 562760106 /nfs/dbraw/zinc/76/01/06/562760106.db2.gz STCHTUYXXAVZGY-AUUUEPFHSA-N -1 1 748.810 6.315 1 0 KKAFMM CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2[O-])n3Cc2ccc(=O)[nH]c2)n1 ZINC000095564363 562764249 /nfs/dbraw/zinc/76/42/49/562764249.db2.gz FKUOVUISCBXTKO-UHFFFAOYSA-N -1 1 642.638 6.408 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccc4ncccc4c2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095575067 562770222 /nfs/dbraw/zinc/77/02/22/562770222.db2.gz IZZKEIYMMSCFEB-GIGRVOGXSA-N -1 1 641.772 6.592 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2cocn2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095579090 562771429 /nfs/dbraw/zinc/77/14/29/562771429.db2.gz YVGHZQANOLTPMJ-UOUHTQAHSA-N -1 1 581.673 5.032 1 0 KKAFMM Cc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2nncs2)cc1Cl ZINC000095584995 562773447 /nfs/dbraw/zinc/77/34/47/562773447.db2.gz YLOJQKVSFRGMAF-UHFFFAOYSA-N -1 1 500.364 5.276 1 0 KKAFMM Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095599156 562777801 /nfs/dbraw/zinc/77/78/01/562777801.db2.gz VVMLJOLDPBRLSP-VAQOQGKESA-N -1 1 736.353 5.565 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599315 562777929 /nfs/dbraw/zinc/77/79/29/562777929.db2.gz YKSLXRUXKLNNEB-WTRZPYMOSA-N -1 1 692.319 5.975 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599423 562778080 /nfs/dbraw/zinc/77/80/80/562778080.db2.gz UNHQPQAZOJFQIT-QXXCKKGJSA-N -1 1 756.771 5.910 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C1=O ZINC000095601995 562779823 /nfs/dbraw/zinc/77/98/23/562779823.db2.gz VIOGDUQZNOFWDO-JYWVQFHMSA-N -1 1 712.762 6.783 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095853888 562789587 /nfs/dbraw/zinc/78/95/87/562789587.db2.gz QYHFPUZBYVVXLB-OODISRMCSA-N -1 1 671.779 5.084 1 0 KKAFMM CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000096915294 562800967 /nfs/dbraw/zinc/80/09/67/562800967.db2.gz LJXAKJPSSSKCFS-FOYYQAIFSA-N -1 1 645.781 6.958 1 0 KKAFMM CCNC(=O)[C@H](c1ccccc1)C1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3-c3ccccc3)cc2F)CC1 ZINC000096922953 562801917 /nfs/dbraw/zinc/80/19/17/562801917.db2.gz FJQQNUNHIKUNAC-JGCGQSQUSA-N -1 1 571.718 6.430 1 0 KKAFMM CCc1ccccc1[N-]S(=O)(=O)c1cccc2c(NC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)cccc21 ZINC000098082577 562805303 /nfs/dbraw/zinc/80/53/03/562805303.db2.gz KIJCQPORBNFEER-FBMGVBCBSA-N -1 1 572.639 5.706 1 0 KKAFMM Cc1cn([C@H]2CCCN([C@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O ZINC000098208383 562806002 /nfs/dbraw/zinc/80/60/02/562806002.db2.gz IYCZAWHAUDFBFO-WMZHIEFXSA-N -1 1 544.023 5.552 1 0 in-vitro KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763207 562807652 /nfs/dbraw/zinc/80/76/52/562807652.db2.gz FAFWJMDLRZFXKD-XMMPIXPASA-N -1 1 563.594 6.246 1 0 KKAFMM CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)C1c1nc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2n1C ZINC000101292331 562810257 /nfs/dbraw/zinc/81/02/57/562810257.db2.gz IWCDCVCMOAUMEW-SANMLTNESA-N -1 1 565.486 6.324 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(N(CC3CC3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000102168507 562812848 /nfs/dbraw/zinc/81/28/48/562812848.db2.gz GFPIODUBTGMVKY-NDEPHWFRSA-N -1 1 533.690 6.152 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000102226849 562812948 /nfs/dbraw/zinc/81/29/48/562812948.db2.gz CMIDXRRKZXDMQP-WJOKGBTCSA-N -1 1 569.723 6.942 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@@H](c1c2cc(C)ccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103154654 562814536 /nfs/dbraw/zinc/81/45/36/562814536.db2.gz WOPRZOMOSSUCCL-MVSFAKPFSA-N -1 1 543.070 8.199 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@@H](c3c(C)[n-][nH]c3=O)c3c4cc(Cl)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103163049 562814574 /nfs/dbraw/zinc/81/45/74/562814574.db2.gz JCZGNBXWBWAIFS-IZEXYCQBSA-N -1 1 559.069 7.899 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103163057 562814581 /nfs/dbraw/zinc/81/45/81/562814581.db2.gz MARQXRRFXWDEPF-FIBWVYCGSA-N -1 1 529.043 7.890 1 0 KKAFMM O=S(=O)(c1cccs1)N1CCN(c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C1 ZINC000103238941 562819195 /nfs/dbraw/zinc/81/91/95/562819195.db2.gz AWNCHMGZVLPMGJ-FQEVSTJZSA-N -1 1 564.573 5.183 1 0 KKAFMM CC1(C)CC[C@]2(CC(=O)N[C@H](Cc3cnc[nH]3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103294851 562824450 /nfs/dbraw/zinc/82/44/50/562824450.db2.gz QXVCUMULLUFMAE-PAYIRBEASA-N -1 1 607.880 7.074 1 0 KKAFMM CO[C@@H]1c2cc3nc(-c4c(N[C@@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)[n-]c3cc2C(=O)N1c1cccnc1 ZINC000113834229 562826862 /nfs/dbraw/zinc/82/68/62/562826862.db2.gz MSDSJOCXJMWGST-CAMPQQCRSA-N -1 1 578.526 5.218 1 0 KKAFMM CO[C@@H]1c2cc3[n-]c(-c4c(N[C@@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc3cc2C(=O)N1c1cccnc1 ZINC000113834229 562826863 /nfs/dbraw/zinc/82/68/63/562826863.db2.gz MSDSJOCXJMWGST-CAMPQQCRSA-N -1 1 578.526 5.218 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(OCC)cc2)C1=O ZINC000114058800 562827491 /nfs/dbraw/zinc/82/74/91/562827491.db2.gz PKAUYFNCUWSGKT-RUZDIDTESA-N -1 1 590.561 5.976 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000114058636 562827507 /nfs/dbraw/zinc/82/75/07/562827507.db2.gz RKVUYLWNCWZIKP-DEOSSOPVSA-N -1 1 590.517 5.306 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](CC)(c2ccc(OC)cc2)C1=O ZINC000114059778 562827517 /nfs/dbraw/zinc/82/75/17/562827517.db2.gz ZUSRAIJOSOQEQJ-VWLOTQADSA-N -1 1 590.561 5.976 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cn(C5CCCCC5)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 ZINC000114362096 562828143 /nfs/dbraw/zinc/82/81/43/562828143.db2.gz UIWMMQSREJVOHM-UHFFFAOYSA-N -1 1 568.596 6.162 1 0 KKAFMM S=c1[n-]ncn1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000138114836 562831714 /nfs/dbraw/zinc/83/17/14/562831714.db2.gz AHIORVJMAGWPGK-FPCALVHFSA-N -1 1 503.624 5.226 1 0 KKAFMM CCCC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000140211121 562832992 /nfs/dbraw/zinc/83/29/92/562832992.db2.gz FZPPAVQOCMHNEY-LOBGPBDSSA-N -1 1 624.617 6.932 1 0 KKAFMM O=C([O-])CCCN1C[C@H](c2nn[nH]n2)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140802927 562833393 /nfs/dbraw/zinc/83/33/93/562833393.db2.gz LVVXXWCIOYFPSY-MUUNZHRXSA-N -1 1 541.652 5.192 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2cc(F)c(Cl)cc2F)n1 ZINC000144570516 562836467 /nfs/dbraw/zinc/83/64/67/562836467.db2.gz IYTBBENZKVMNHC-UHFFFAOYSA-N -1 1 559.013 5.926 1 0 KKAFMM CCCCn1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)c(F)c2F)n1 ZINC000144612820 562836503 /nfs/dbraw/zinc/83/65/03/562836503.db2.gz CURNVSHNGCNIEW-UHFFFAOYSA-N -1 1 542.558 5.457 1 0 KKAFMM Cc1cc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)cc1Cl ZINC000144608511 562836522 /nfs/dbraw/zinc/83/65/22/562836522.db2.gz YRQCGHXAIOWFLK-UHFFFAOYSA-N -1 1 544.957 6.422 1 0 KKAFMM Cc1cc2nc(-c3c(F)c(F)c(-c4ccc(OCc5ccccc5)cc4)c(F)c3F)[nH]c2c(C(=O)[O-])c1 ZINC000144714997 562836630 /nfs/dbraw/zinc/83/66/30/562836630.db2.gz CVWHAKKPTAXDGE-UHFFFAOYSA-N -1 1 506.455 7.039 1 0 KKAFMM CCC1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000146698535 562838790 /nfs/dbraw/zinc/83/87/90/562838790.db2.gz DBTLAKRZPVHNGJ-IKJOYHJYSA-N -1 1 624.617 6.932 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000147355773 562839287 /nfs/dbraw/zinc/83/92/87/562839287.db2.gz UMDCPMLQYQJRGI-MTABRHERSA-N -1 1 619.761 6.539 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N4CCCC4)nc32)c1 ZINC000148227583 562840586 /nfs/dbraw/zinc/84/05/86/562840586.db2.gz WHNIUEMBLSOTKI-UHFFFAOYSA-N -1 1 604.737 5.002 1 0 KKAFMM O=S(=O)([N-]c1ccc2c(c1)N(c1ccccc1)[C@H]1C=C(NS(=O)(=O)c3ccc(Br)cc3)C=CC1=N2)c1ccc(Br)cc1 ZINC000150561491 562844898 /nfs/dbraw/zinc/84/48/98/562844898.db2.gz OSMCLPSRQIOKOE-LJAQVGFWSA-N -1 1 726.472 7.037 1 0 KKAFMM C=Cc1cc([C@@H](N)C(=O)Nc2cccc(C(=O)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1 ZINC000150599566 562847027 /nfs/dbraw/zinc/84/70/27/562847027.db2.gz VJKQLVIYEIGYOL-WJOKGBTCSA-N -1 1 703.699 6.364 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000163903736 562849501 /nfs/dbraw/zinc/84/95/01/562849501.db2.gz MLPPUXCCOGKAGE-NDEPHWFRSA-N -1 1 646.625 6.301 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000163909196 562849516 /nfs/dbraw/zinc/84/95/16/562849516.db2.gz RCKQCCMFAJVUEW-YTTGMZPUSA-N -1 1 664.687 8.197 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1 ZINC000164844947 562849787 /nfs/dbraw/zinc/84/97/87/562849787.db2.gz QHZVQRNIGBTKBS-WJOKGBTCSA-N -1 1 682.658 7.549 1 0 KKAFMM CC1(C)CCC(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4cnc(OCC5(F)CCOCC5)c(Cl)c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 ZINC000165414743 562850243 /nfs/dbraw/zinc/85/02/43/562850243.db2.gz LCHHNDPACIJNFP-UHFFFAOYSA-N -1 1 888.290 8.613 1 0 KKAFMM Cc1ccnc(NCC2CCN(c3ccc(C[C@@H](NC(=O)[C@@H](c4ccccc4)C(C)C)C(=O)[O-])cc3)CC2)c1 ZINC000165837201 562850278 /nfs/dbraw/zinc/85/02/78/562850278.db2.gz KDLIPUJWJZDKHQ-PQHLKRTFSA-N -1 1 528.697 5.270 1 0 KKAFMM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(-n3ccc4c3cccc4-c3ccc(C(F)(F)F)cc3)c2)cc1 ZINC000169307541 562853850 /nfs/dbraw/zinc/85/38/50/562853850.db2.gz HPHRRALZMWIDSX-UHFFFAOYSA-N -1 1 570.614 6.521 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000169312974 562855561 /nfs/dbraw/zinc/85/55/61/562855561.db2.gz HHMFHVLBGYLOLS-MTABRHERSA-N -1 1 619.761 6.539 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2 ZINC000169312973 562855564 /nfs/dbraw/zinc/85/55/64/562855564.db2.gz DKCXNFYTMRUNDY-YUDZBJCPSA-N -1 1 651.778 7.280 1 0 KKAFMM CCOc1ccc(Cn2c(=S)[n-]c(=O)c(Cc3c(OC)ccc4ccccc43)c2-c2ccccc2)cc1 ZINC000169321913 562856757 /nfs/dbraw/zinc/85/67/57/562856757.db2.gz BXYSULPKDIITHC-UHFFFAOYSA-N -1 1 508.643 6.772 1 0 KKAFMM Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccncc4)cc3)c3ccccc3n2)cc1C ZINC000169341210 562860768 /nfs/dbraw/zinc/86/07/68/562860768.db2.gz SBUYCXHQLFFYLM-UHFFFAOYSA-N -1 1 508.603 5.967 1 0 KKAFMM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)Nc3ccccc3)ccc2C)c1 ZINC000169348973 562862408 /nfs/dbraw/zinc/86/24/08/562862408.db2.gz HAXAEDNPXDUXIB-UHFFFAOYSA-N -1 1 513.619 5.917 1 0 KKAFMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695134 562865750 /nfs/dbraw/zinc/86/57/50/562865750.db2.gz VCQDQFUCJBXYPR-LOSJGSFVSA-N -1 1 561.388 5.277 1 0 KKAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695134 562865751 /nfs/dbraw/zinc/86/57/51/562865751.db2.gz VCQDQFUCJBXYPR-LOSJGSFVSA-N -1 1 561.388 5.277 1 0 KKAFMM CC(C)C[C@@]1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000169700287 562867681 /nfs/dbraw/zinc/86/76/81/562867681.db2.gz PWXIGLSGNISIJA-BTYSJIOQSA-N -1 1 584.552 6.720 1 0 KKAFMM CC(C)C[C@@]1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000169700287 562867682 /nfs/dbraw/zinc/86/76/82/562867682.db2.gz PWXIGLSGNISIJA-BTYSJIOQSA-N -1 1 584.552 6.720 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[n-]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C ZINC000169700284 562867691 /nfs/dbraw/zinc/86/76/91/562867691.db2.gz QQQHJILUIZUYOY-HXUWFJFHSA-N -1 1 542.471 5.694 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C ZINC000169700284 562867692 /nfs/dbraw/zinc/86/76/92/562867692.db2.gz QQQHJILUIZUYOY-HXUWFJFHSA-N -1 1 542.471 5.694 1 0 KKAFMM C[N@@H+]1CC=C(c2cc(C(F)(F)F)ccc2-c2nccc3cc(S(=O)(=O)[N-]c4ccncn4)ccc32)CC1 ZINC000215494996 562877389 /nfs/dbraw/zinc/87/73/89/562877389.db2.gz WGIPOIJAYZGXFD-UHFFFAOYSA-N -1 1 525.556 5.230 1 0 KKAFMM CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(-c4ccc(C(F)(F)F)cc4)ncc3c(=O)[n-]2)c1 ZINC000230815548 562881169 /nfs/dbraw/zinc/88/11/69/562881169.db2.gz SXZOHBBSSIEDDY-UHFFFAOYSA-N -1 1 500.908 5.597 1 0 KKAFMM Cc1cc2nc(N(Cc3ccc(C(=O)Nc4nnn[n-]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2cc1C ZINC000253665703 562882676 /nfs/dbraw/zinc/88/26/76/562882676.db2.gz GLRUMVHZMOEWPW-YHBQERECSA-N -1 1 514.678 5.567 1 0 KKAFMM Cc1cc2nc(N(Cc3ccc(C(=O)Nc4nn[n-]n4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2cc1C ZINC000253665703 562882677 /nfs/dbraw/zinc/88/26/77/562882677.db2.gz GLRUMVHZMOEWPW-YHBQERECSA-N -1 1 514.678 5.567 1 0 KKAFMM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CC[NH2+]CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299843479 562889028 /nfs/dbraw/zinc/88/90/28/562889028.db2.gz ZARCYRCSIPWCIF-CWERTZRHSA-N -1 1 822.978 5.068 1 0 KKAFMM O=c1cc(OCCCCN=c2[nH]c3ccc(Br)cc3s2)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000473154035 562902027 /nfs/dbraw/zinc/90/20/27/562902027.db2.gz DRDDQPPSAMCIHC-UHFFFAOYSA-N -1 1 537.435 6.231 1 0 KKAFMM CCCC(=O)c1ccc2[nH]c(=NCCCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)sc2c1 ZINC000473154734 562902245 /nfs/dbraw/zinc/90/22/45/562902245.db2.gz KZLLLPMXGBABTJ-UHFFFAOYSA-N -1 1 528.630 6.451 1 0 KKAFMM CC(=O)c1cnc2ccc(-c3cc(Cl)c([O-])c(Cl)c3)nc2c1Nc1ccc(CN2CCN(C)CC2)cc1 ZINC000473213486 562903869 /nfs/dbraw/zinc/90/38/69/562903869.db2.gz MFVYUXAOMUYLIA-UHFFFAOYSA-N -1 1 536.463 5.425 1 0 KKAFMM Cc1noc(-c2ccccc2CN(C(=O)c2ccc(O)cc2[O-])c2ccc(-c3nc4ccccc4cc3C)cc2)n1 ZINC000653667756 562906087 /nfs/dbraw/zinc/90/60/87/562906087.db2.gz ZOEWJMWREFTGRT-UHFFFAOYSA-N -1 1 542.595 6.827 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653687480 562906571 /nfs/dbraw/zinc/90/65/71/562906571.db2.gz SNXNJCHNDFOVAZ-UNVMMQEESA-N -1 1 660.675 6.911 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653691250 562906768 /nfs/dbraw/zinc/90/67/68/562906768.db2.gz PDTFVEVNPHTRLA-SHUZPENHSA-N -1 1 648.749 7.671 1 0 KKAFMM CCCc1nc2c(cc(C(=O)Nc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653694180 562906900 /nfs/dbraw/zinc/90/69/00/562906900.db2.gz FWTFRDCXSJWXPR-UHFFFAOYSA-N -1 1 600.683 6.039 1 0 KKAFMM CCCc1nc2c(cc(C(=O)Nc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653694180 562906901 /nfs/dbraw/zinc/90/69/01/562906901.db2.gz FWTFRDCXSJWXPR-UHFFFAOYSA-N -1 1 600.683 6.039 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccccc3F)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653697699 562907145 /nfs/dbraw/zinc/90/71/45/562907145.db2.gz SUJUZSXFSKWECJ-UHFFFAOYSA-N -1 1 616.701 5.890 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccccc3F)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653697699 562907146 /nfs/dbraw/zinc/90/71/46/562907146.db2.gz SUJUZSXFSKWECJ-UHFFFAOYSA-N -1 1 616.701 5.890 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)c([O-])cc2O)cc1 ZINC000653748749 562910568 /nfs/dbraw/zinc/91/05/68/562910568.db2.gz UAEWGXSILGLRLY-UHFFFAOYSA-N -1 1 513.903 6.382 1 0 KKAFMM CN(Cc1ccc2c(ccn2C)c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653757395 562911029 /nfs/dbraw/zinc/91/10/29/562911029.db2.gz OMJNLBIAVLETDA-UHFFFAOYSA-N -1 1 525.630 5.770 1 0 KKAFMM CN(Cc1cccc2ncccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653757365 562911044 /nfs/dbraw/zinc/91/10/44/562911044.db2.gz JRAQQMZZROMPKJ-UHFFFAOYSA-N -1 1 523.614 5.827 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc(-c3ccsc3)nc3ccccc32)cc1 ZINC000653760519 562911264 /nfs/dbraw/zinc/91/12/64/562911264.db2.gz SWNYIJMCGIPOHE-UHFFFAOYSA-N -1 1 530.609 6.679 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CC(F)(F)F)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653768971 562911722 /nfs/dbraw/zinc/91/17/22/562911722.db2.gz OELJZYXPFONPBE-UHFFFAOYSA-N -1 1 584.982 5.932 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CCCC3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653778396 562912025 /nfs/dbraw/zinc/91/20/25/562912025.db2.gz JFLZQOSJTZTZBW-UHFFFAOYSA-N -1 1 571.077 6.170 1 0 KKAFMM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000653782780 562912250 /nfs/dbraw/zinc/91/22/50/562912250.db2.gz ZMVVEUZMZPEBQB-UHFFFAOYSA-N -1 1 522.051 5.935 1 0 KKAFMM [O-]c1c(Br)c2ccc1-c1c(O)cccc1CCc1ccc(cc1)Oc1cc(ccc1O)CC2 ZINC000653876709 562916679 /nfs/dbraw/zinc/91/66/79/562916679.db2.gz VTJFVZGMUGQBHM-UHFFFAOYSA-N -1 1 503.392 6.909 1 0 KKAFMM Cc1c2c(cc3c1[C@@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@@H]14)oc1cc(CO)cc(O)c12 ZINC000100772800 571816426 /nfs/dbraw/zinc/81/64/26/571816426.db2.gz XVQCWVVYGNETPD-SOQMGVRISA-N -1 1 568.578 5.321 1 0 endogenous,in-man KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2ccc(CCO)[nH]2)[C@H](O)C1 ZINC000085492488 291930150 /nfs/dbraw/zinc/93/01/50/291930150.db2.gz TUGUOGNUQSSVRK-QMYWGQESSA-N -1 1 666.924 5.781 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCOc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000261187012 551089351 /nfs/dbraw/zinc/08/93/51/551089351.db2.gz XTOBAVZIBVVXLS-KKLQWCBXSA-N -1 1 601.630 6.313 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCOc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000261187012 551089353 /nfs/dbraw/zinc/08/93/53/551089353.db2.gz XTOBAVZIBVVXLS-KKLQWCBXSA-N -1 1 601.630 6.313 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(C(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455576 551090793 /nfs/dbraw/zinc/09/07/93/551090793.db2.gz UDEHONWVRSTECM-JYUHDHNASA-N -1 1 618.542 5.852 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(C(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455576 551090794 /nfs/dbraw/zinc/09/07/94/551090794.db2.gz UDEHONWVRSTECM-JYUHDHNASA-N -1 1 618.542 5.852 1 0 KKAFMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1NC2=C(CCC/C2=C\c2ccco2)[C@H]1c1ccco1 ZINC000003181068 561681602 /nfs/dbraw/zinc/68/16/02/561681602.db2.gz NFNSMJAYXLRBCA-IYXZIDLBSA-N -1 1 562.047 6.550 1 0 KKAFMM CN(CCOc1ccc(C[C@@H](Nc2ccncc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358117 561710298 /nfs/dbraw/zinc/71/02/98/561710298.db2.gz GIVAHXDXIGPVBU-HHHXNRCGSA-N -1 1 536.588 5.077 1 0 KKAFMM CC(C)=CCc1c2c(c(=O)c3c([O-])c4c(oc1-3)-c1c3c(c(O)cc1O)OC(C)(C)[C@@H]3C4)C=CC(C)(C)O2 ZINC000013373230 561711679 /nfs/dbraw/zinc/71/16/79/561711679.db2.gz CYONWSIQFYQFOS-QGZVFWFLSA-N -1 1 502.563 6.080 1 0 endogenous,in-man KKAFMM O=C([N-]CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(F)(F)F ZINC000013588400 561720963 /nfs/dbraw/zinc/72/09/63/561720963.db2.gz BVASVOATLGXWDS-UHFFFAOYSA-N -1 1 510.516 5.790 1 0 KKAFMM CC(C)[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943450 561741663 /nfs/dbraw/zinc/74/16/63/561741663.db2.gz LKWOENQGRXKRQP-SANMLTNESA-N -1 1 532.662 6.141 1 0 KKAFMM CCC[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943448 561741753 /nfs/dbraw/zinc/74/17/53/561741753.db2.gz UJHPSSIRIQYFHE-QHCPKHFHSA-N -1 1 532.662 6.285 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943516 561741867 /nfs/dbraw/zinc/74/18/67/561741867.db2.gz ZNEZCXJJIUHKKH-LAJKQIPCSA-N -1 1 626.754 6.421 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943519 561741885 /nfs/dbraw/zinc/74/18/85/561741885.db2.gz ZNEZCXJJIUHKKH-FZIXDTKSSA-N -1 1 626.754 6.421 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000026491892 561793584 /nfs/dbraw/zinc/79/35/84/561793584.db2.gz ZNEZCXJJIUHKKH-MRLTYDNFSA-N -1 1 626.754 6.421 1 0 KKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(OCc3nc4cccnc4n3Cc3ccc(-c4ccccc4)cc3)cc2)S1 ZINC000026824295 561821682 /nfs/dbraw/zinc/82/16/82/561821682.db2.gz ZCMCAEBEAGDPIZ-SANMLTNESA-N -1 1 520.614 5.620 1 0 KKAFMM CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026674753 561813551 /nfs/dbraw/zinc/81/35/51/561813551.db2.gz LJZUIVDUKOZJED-WVXBCFDCSA-N -1 1 598.677 5.935 1 0 KKAFMM O=C(NC1CCCCC1)[C@H](c1ccnc2ccccc21)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C[P@@](=O)([O-])O)cc1 ZINC000026734193 561817103 /nfs/dbraw/zinc/81/71/03/561817103.db2.gz SHMZSWJSKDWCOO-XIFFEERXSA-N -1 1 624.678 6.269 1 0 KKAFMM CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026734197 561817113 /nfs/dbraw/zinc/81/71/13/561817113.db2.gz UZLGCGLUDIIKAU-ZOYWYXQUSA-N -1 1 607.732 6.731 1 0 KKAFMM CO[P@@](=O)([N-]C(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)Oc1c(C(C)C)cc(Cl)cc1C(C)C ZINC000026752807 561820049 /nfs/dbraw/zinc/82/00/49/561820049.db2.gz BZACSDGWJPJFEX-QNGWXLTQSA-N -1 1 550.120 9.449 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000026975328 561830841 /nfs/dbraw/zinc/83/08/41/561830841.db2.gz PNFBECCMNQTCOM-COLOQVOQSA-N -1 1 529.658 6.677 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 ZINC000027198400 561844702 /nfs/dbraw/zinc/84/47/02/561844702.db2.gz MRBWXOFHOJHYOZ-JEAVRDQXSA-N -1 1 578.665 5.365 1 0 KKAFMM Cc1cc(S(=O)(=O)Nc2nc3ccccc3nc2-c2ccc(Br)cc2)c([S-])cc1Cl ZINC000027312980 561851091 /nfs/dbraw/zinc/85/10/91/561851091.db2.gz BEVRGOFZBVSKHW-UHFFFAOYSA-N -1 1 520.861 6.111 1 0 KKAFMM CN(CCCNC(=O)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027880704 561889062 /nfs/dbraw/zinc/88/90/62/561889062.db2.gz GLOHBWCBAUMDKA-JGCGQSQUSA-N -1 1 594.604 5.987 1 0 KKAFMM Cc1cc2c(cc1C)N(CCCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)[C@H](c1ccccc1)C(=O)N2 ZINC000028340342 561913834 /nfs/dbraw/zinc/91/38/34/561913834.db2.gz VWQVDVUFSANEIC-SIYKBWGXSA-N -1 1 513.619 5.596 1 0 KKAFMM Cc1cc2c(cc1C)N(CCCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)[C@@H](c1ccccc1)C(=O)N2 ZINC000028340356 561914010 /nfs/dbraw/zinc/91/40/10/561914010.db2.gz VWQVDVUFSANEIC-MMSVHKANSA-N -1 1 513.619 5.596 1 0 KKAFMM C[C@@H](c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)C1=O ZINC000028525769 561931639 /nfs/dbraw/zinc/93/16/39/561931639.db2.gz UURKGMHNYJQPCY-UGHUOPPNSA-N -1 1 594.558 6.188 1 0 KKAFMM C[C@@H](c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)C1=O ZINC000028525769 561931640 /nfs/dbraw/zinc/93/16/40/561931640.db2.gz UURKGMHNYJQPCY-UGHUOPPNSA-N -1 1 594.558 6.188 1 0 KKAFMM Cc1ccc(N2CC3(CCC(C(C)(C)C)CC3)N(Cc3ccc(C(=O)Nc4nnn[n-]4)cc3)C2=O)cc1 ZINC000028526673 561932295 /nfs/dbraw/zinc/93/22/95/561932295.db2.gz TWFTWXWRYKFWJK-UHFFFAOYSA-N -1 1 501.635 5.178 1 0 KKAFMM Cc1ccc(N2CC3(CCC(C(C)(C)C)CC3)N(Cc3ccc(C(=O)Nc4nn[n-]n4)cc3)C2=O)cc1 ZINC000028526673 561932297 /nfs/dbraw/zinc/93/22/97/561932297.db2.gz TWFTWXWRYKFWJK-UHFFFAOYSA-N -1 1 501.635 5.178 1 0 KKAFMM O=C([O-])C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1 ZINC000028570277 561938644 /nfs/dbraw/zinc/93/86/44/561938644.db2.gz JMPYJQPICLIXCK-IBGZPJMESA-N -1 1 539.126 6.649 1 0 KKAFMM CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2 ZINC000028639835 561942717 /nfs/dbraw/zinc/94/27/17/561942717.db2.gz CVJQADWAPLLQLW-OAQYLSRUSA-N -1 1 534.996 5.894 1 0 KKAFMM CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028639835 561942718 /nfs/dbraw/zinc/94/27/18/561942718.db2.gz CVJQADWAPLLQLW-OAQYLSRUSA-N -1 1 534.996 5.894 1 0 KKAFMM CN1CCN(c2ccc3c(c2)N=C(c2ccc(C(=O)[O-])cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)CC1 ZINC000028708881 561950595 /nfs/dbraw/zinc/95/05/95/561950595.db2.gz OMEDTFHXBJMGOD-UHFFFAOYSA-N -1 1 536.720 6.736 1 0 KKAFMM CCCCCCOc1cc(-c2cc([O-])c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc-3o2)ccc1OC ZINC000028703048 561947622 /nfs/dbraw/zinc/94/76/22/561947622.db2.gz YLZNOBTVIDYVKA-UHFFFAOYSA-N -1 1 690.790 5.882 1 0 KKAFMM COCCNc1ccc(C(=O)Nc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc([N-]S(C)(=O)=O)c4OC)sc32)cn1 ZINC000028710611 561951535 /nfs/dbraw/zinc/95/15/35/561951535.db2.gz IRDXVYKBHAOPEP-UHFFFAOYSA-N -1 1 625.773 5.537 1 0 KKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1N1CCN(c2ccc(Cl)cc2)CC1 ZINC000028822816 561967631 /nfs/dbraw/zinc/96/76/31/561967631.db2.gz ACDWYLQTPUVIDB-RGEXLXHISA-N -1 1 550.031 6.200 1 0 KKAFMM COc1cc(O)ccc1CC[C@H](c1ccc(O)cc1)c1cc(CCC(=O)c2ccc([O-])cc2)c(OC)cc1OC ZINC000028968096 561985461 /nfs/dbraw/zinc/98/54/61/561985461.db2.gz QFWXEYRQNKRQDH-MUUNZHRXSA-N -1 1 542.628 6.409 1 0 in-vivo KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802395 562041884 /nfs/dbraw/zinc/04/18/84/562041884.db2.gz DJUDJCFUDCLJSQ-UHFFFAOYSA-N -1 1 545.523 5.691 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802371 562041908 /nfs/dbraw/zinc/04/19/08/562041908.db2.gz GVQBOJQAYUWFEZ-UHFFFAOYSA-N -1 1 546.511 5.086 1 0 KKAFMM C[C@]12CCC/C(=C\C=C3C[C@@H](O)C[C@H](O)C3)[C@@H]1CC=C2C1(C/C=C/C([O-])(C(F)(F)F)C(F)(F)F)CC1 ZINC000035923318 562045771 /nfs/dbraw/zinc/04/57/71/562045771.db2.gz GUZRHLFFBLWOQG-SOGQPBLJSA-N -1 1 520.554 6.464 1 0 KKAFMM CC(C)=CCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000038270560 562070748 /nfs/dbraw/zinc/07/07/48/562070748.db2.gz IUJIJQODANUBFH-MAWQOVBNSA-N -1 1 507.652 6.443 1 0 KKAFMM CCCCC1(CCCC)OC(c2ccc(Cl)cc2Cl)=NN1C(=O)[N-]C(=O)c1ccccc1Cl ZINC000040975562 562087221 /nfs/dbraw/zinc/08/72/21/562087221.db2.gz NRDFCYGVZOPOGG-UHFFFAOYSA-N -1 1 510.849 7.267 1 0 KKAFMM COc1ccc(CCC(=O)c2c([O-])c([C@@H](c3ccc(O)cc3)[C@@H](C)[C@H](C)Cc3ccc(O)cc3)c(O)cc2OC)cc1 ZINC000042805109 562089069 /nfs/dbraw/zinc/08/90/69/562089069.db2.gz YMKNHLSWQAAXRA-QJTKOPTISA-N -1 1 570.682 6.989 1 0 KKAFMM CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)C=N1 ZINC000103533212 560050917 /nfs/dbraw/zinc/05/09/17/560050917.db2.gz GHVGIDCBTAFBII-UHFFFAOYSA-N -1 1 554.619 5.770 1 0 biogenic,in-vitro KKAFMM O=C([O-])CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(Cl)cc4n3)c2)C1 ZINC000043022199 562644979 /nfs/dbraw/zinc/64/49/79/562644979.db2.gz QBVPBGNONCPCBN-CSKARUKUSA-N -1 1 540.038 7.034 1 0 KKAFMM O=C([O-])CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043069939 562645509 /nfs/dbraw/zinc/64/55/09/562645509.db2.gz JNIZCXZKVILDQL-XYOKQWHBSA-N -1 1 522.048 6.894 1 0 KKAFMM Cc1cc(O[C@@H](CCC(C)(C)C)c2ccc(C(=O)Nc3nnn[n-]3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1 ZINC000043174818 562646627 /nfs/dbraw/zinc/64/66/27/562646627.db2.gz SGOVBKMRAJLULN-VWLOTQADSA-N -1 1 551.613 7.701 1 0 KKAFMM Cc1cc(O[C@@H](CCC(C)(C)C)c2ccc(C(=O)Nc3nn[n-]n3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1 ZINC000043174818 562646628 /nfs/dbraw/zinc/64/66/28/562646628.db2.gz SGOVBKMRAJLULN-VWLOTQADSA-N -1 1 551.613 7.701 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](CC)(c2ccc3c(c2)OCO3)C1=O ZINC000043196248 562646794 /nfs/dbraw/zinc/64/67/94/562646794.db2.gz ANGMNRLPRMARHS-RUZDIDTESA-N -1 1 604.544 5.696 1 0 KKAFMM CC(C)CC[C@H](c1cnc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045374180 562662300 /nfs/dbraw/zinc/66/23/00/562662300.db2.gz KCKWLINNXXTVNW-HBGVWJBISA-N -1 1 517.514 6.920 1 0 KKAFMM Cc1ccc(NC(=O)c2nc(C(F)(F)F)[n-]c2-c2ccccc2C(F)(F)F)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049756868 562675301 /nfs/dbraw/zinc/67/53/01/562675301.db2.gz HDHDPRIKYKNFQA-UHFFFAOYSA-N -1 1 586.496 6.666 1 0 KKAFMM O=c1cc(OCc2ccc(Cl)nc2)cc2oc(-c3ccc(OCc4ccc(Cl)nc4)cc3)cc([O-])c1-2 ZINC000053276533 562697085 /nfs/dbraw/zinc/69/70/85/562697085.db2.gz BATUOPVUCCEVJZ-UHFFFAOYSA-N -1 1 521.356 6.420 1 0 KKAFMM COC(=O)c1c(Cl)cc(Cl)cc1OC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000066066103 562709272 /nfs/dbraw/zinc/70/92/72/562709272.db2.gz AFNXCFGDKYKTSW-UHFFFAOYSA-N -1 1 515.301 5.243 1 0 KKAFMM COC(=O)c1c(Cl)cc(Cl)cc1OC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000066066103 562709273 /nfs/dbraw/zinc/70/92/73/562709273.db2.gz AFNXCFGDKYKTSW-UHFFFAOYSA-N -1 1 515.301 5.243 1 0 KKAFMM COC1(c2cccc(CS(=O)(=O)[N-]c3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1 ZINC000066078731 562710488 /nfs/dbraw/zinc/71/04/88/562710488.db2.gz XMFVNJNIFLJNSM-UHFFFAOYSA-N -1 1 502.032 5.513 1 0 KKAFMM CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1 ZINC000066122844 562712411 /nfs/dbraw/zinc/71/24/11/562712411.db2.gz PEFYOGCDOOKRFD-UHFFFAOYSA-N -1 1 587.749 7.265 1 0 KKAFMM CN1CCN(CCCC(=O)Oc2ccc(-c3ccc(/C=C/C(=O)[O-])cc3)cc2C23CC4CC(CC(C4)C2)C3)CC1 ZINC000068207295 562716022 /nfs/dbraw/zinc/71/60/22/562716022.db2.gz UVHVHIXRVPVLDP-IZZDOVSWSA-N -1 1 542.720 5.852 1 0 KKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1 ZINC000072109966 562721669 /nfs/dbraw/zinc/72/16/69/562721669.db2.gz AWAZCQMIVAGXDM-JJFYIABZSA-N -1 1 553.480 7.206 1 0 KKAFMM CCCCOP(=O)(OCCCC)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CC[C@H](OCCC(=O)Nc4ccc(OC)c(C(N)=O)c4[O-])[C@@]3(C)CC[C@H]21 ZINC000072149386 562730045 /nfs/dbraw/zinc/73/00/45/562730045.db2.gz RHFAWRCUSYAJJG-LIQDFCTCSA-N -1 1 700.810 7.890 1 0 KKAFMM COc1ccc(NC(=O)CCO[C@H]2CC[C@H]3[C@@H]4CCc5cc(OP(=O)(OC(C)C)OC(C)C)ccc5[C@H]4CC[C@]23C)c([O-])c1C(N)=O ZINC000072149392 562730049 /nfs/dbraw/zinc/73/00/49/562730049.db2.gz FBNHBSRCCWLNCF-YFPYZJLGSA-N -1 1 672.756 7.107 1 0 KKAFMM COc1cc(-c2ccnc(Nc3cc([N-]S(=O)(=O)c4ccc5ccccc5c4)ccc3C)n2)cc(OC)c1OC ZINC000073157742 562733885 /nfs/dbraw/zinc/73/38/85/562733885.db2.gz FUBCCSKVYLWDLD-UHFFFAOYSA-N -1 1 556.644 6.175 1 0 KKAFMM COc1ccc(CC[C@H](c2ccc(O)cc2O)c2cc([C@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2[O-])c(O)c1CC=C(C)C ZINC000082178580 562741751 /nfs/dbraw/zinc/74/17/51/562741751.db2.gz DWQWYHOKGGVRQE-RWBZGNMBSA-N -1 1 680.838 9.080 1 0 KKAFMM O=c1c(OCc2ccccc2)c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc([O-])c21 ZINC000084564476 562743332 /nfs/dbraw/zinc/74/33/32/562743332.db2.gz JVDLTTOJECGMFV-UHFFFAOYSA-N -1 1 662.738 9.482 1 0 KKAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc2ccccc2c1 ZINC000084668476 562747575 /nfs/dbraw/zinc/74/75/75/562747575.db2.gz KGNBGHPMHTYQBO-SHUZPENHSA-N -1 1 640.740 6.224 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl ZINC000084671167 562748465 /nfs/dbraw/zinc/74/84/65/562748465.db2.gz CNPLKUGUUWSZIK-QHCPKHFHSA-N -1 1 512.437 5.348 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536708 562754088 /nfs/dbraw/zinc/75/40/88/562754088.db2.gz DRQHEEXWOUGFAE-CBZWEFONSA-N -1 1 774.779 6.405 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536764 562754109 /nfs/dbraw/zinc/75/41/09/562754109.db2.gz VVMJPLHVXLEJDP-ROUMXBAISA-N -1 1 815.615 7.095 1 0 KKAFMM COc1ccc(NC(=O)COc2cc([O-])c3c(c2)oc(-c2ccc4c(c2)O[C@@H](c2ccc(OCC(=O)Nc5ccc(OC)cc5)c(OC)c2)[C@H](CO)O4)c(O)c3=O)cc1 ZINC000095536771 562754117 /nfs/dbraw/zinc/75/41/17/562754117.db2.gz KISBLJIONNDZHV-MVNOZWHVSA-N -1 1 806.777 5.805 1 0 KKAFMM N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@@](=O)([O-])Oc1ccccc1Cl ZINC000095540039 562755484 /nfs/dbraw/zinc/75/54/84/562755484.db2.gz ODQFILDYJXXRLP-PIZIKKFZSA-N -1 1 764.304 8.113 1 0 KKAFMM COc1ccc2c(c1)nc(-c1csc(NC(C)C)n1)cc2O[C@@H]1C[C@H]2C(=O)N[C@]3([P@](=O)([O-])O)C[C@H]3/C=C/CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1 ZINC000095547951 562758999 /nfs/dbraw/zinc/75/89/99/562758999.db2.gz SXSSULGHZZNEKZ-UTWVASGWSA-N -1 1 810.911 6.103 1 0 KKAFMM Cc1noc(C)c1NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000095566623 562765126 /nfs/dbraw/zinc/76/51/26/562765126.db2.gz KADDKTBAMWKTEP-GPYNCYNASA-N -1 1 685.844 5.052 3 0 KKAFMM Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095568372 562766575 /nfs/dbraw/zinc/76/65/75/562766575.db2.gz VVMLJOLDPBRLSP-GLBCCIBASA-N -1 1 736.353 5.565 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000095573782 562769766 /nfs/dbraw/zinc/76/97/66/562769766.db2.gz ZJRRMIBGJVPGSN-NRFANRHFSA-N -1 1 532.765 5.650 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2csc(N)n2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095575735 562770428 /nfs/dbraw/zinc/77/04/28/562770428.db2.gz LXABNIQMKOKKBH-UOUHTQAHSA-N -1 1 612.756 5.082 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(Br)ccc3[O-])[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000095579478 562771554 /nfs/dbraw/zinc/77/15/54/562771554.db2.gz GJOGYECQRKVKFY-NRFANRHFSA-N -1 1 530.216 5.917 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095598885 562777616 /nfs/dbraw/zinc/77/76/16/562777616.db2.gz MDXCNNUEDCXFGI-QLPOITFWSA-N -1 1 716.901 6.600 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599247 562777877 /nfs/dbraw/zinc/77/78/77/562777877.db2.gz FFJPSURNVMPYDI-XHJPHHBRSA-N -1 1 719.276 6.239 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599626 562778205 /nfs/dbraw/zinc/77/82/05/562778205.db2.gz JBIIUXQLCLEPRZ-NSWWAWACSA-N -1 1 700.298 5.637 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600628 562779086 /nfs/dbraw/zinc/77/90/86/562779086.db2.gz YLHWQLLXMYLPCS-XCYPXZQJSA-N -1 1 751.346 7.253 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095605140 562781360 /nfs/dbraw/zinc/78/13/60/562781360.db2.gz AFIPPTVZZVNDIJ-WTRZPYMOSA-N -1 1 722.326 5.257 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095605485 562781602 /nfs/dbraw/zinc/78/16/02/562781602.db2.gz SSJOUEQPGSKUQN-GZZJDKGESA-N -1 1 769.283 7.119 1 0 KKAFMM CC(C)(C)OC(=O)Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1 ZINC000095617356 562787978 /nfs/dbraw/zinc/78/79/78/562787978.db2.gz IUGQULWNGWPRGT-UHFFFAOYSA-N -1 1 803.938 6.487 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C1=O ZINC000095751624 562788824 /nfs/dbraw/zinc/78/88/24/562788824.db2.gz VIOGDUQZNOFWDO-CBKFLQRHSA-N -1 1 712.762 6.783 1 0 KKAFMM COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 ZINC000095794093 562789114 /nfs/dbraw/zinc/78/91/14/562789114.db2.gz VMPKWWBSXOYPIR-GAQVVXLESA-N -1 1 752.352 5.266 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(N(C)[C@@H]4CCOC4)nc32)c1 ZINC000096175732 562791903 /nfs/dbraw/zinc/79/19/03/562791903.db2.gz IXCBDRFKZLQUCE-JOCHJYFZSA-N -1 1 633.775 5.232 1 0 KKAFMM Cc1nc(Oc2ccc(C(=O)[O-])cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1 ZINC000096285396 562795591 /nfs/dbraw/zinc/79/55/91/562795591.db2.gz UFZMURFKAOEOKB-PMERELPUSA-N -1 1 605.135 6.156 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@H](c1cccc(CS(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044969 562806378 /nfs/dbraw/zinc/80/63/78/562806378.db2.gz UVPFSGQRUDOKFF-NDEPHWFRSA-N -1 1 519.663 5.940 1 0 KKAFMM CCCCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2c3ccccc3c(=O)n(C)c2-c2nn[n-]n2)cc1 ZINC000101060605 562808968 /nfs/dbraw/zinc/80/89/68/562808968.db2.gz LWBSJIKSQSETPN-UHFFFAOYSA-N -1 1 518.625 5.138 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)C=Cc3ccccc3)c1)C1CC1)CCCCCC2 ZINC000101177272 562809665 /nfs/dbraw/zinc/80/96/65/562809665.db2.gz BWIMNVKVJXKONH-QHLVILHISA-N -1 1 505.636 5.959 1 0 KKAFMM CSc1ccc2c([O-])c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 ZINC000101179997 562809721 /nfs/dbraw/zinc/80/97/21/562809721.db2.gz XSJDHHQBUVYHBD-UHFFFAOYSA-N -1 1 517.614 5.991 1 0 KKAFMM CCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455563 562810805 /nfs/dbraw/zinc/81/08/05/562810805.db2.gz HOEVLDQZMQBAPH-NQUVTRGKSA-N -1 1 620.514 5.342 1 0 KKAFMM CCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455563 562810806 /nfs/dbraw/zinc/81/08/06/562810806.db2.gz HOEVLDQZMQBAPH-NQUVTRGKSA-N -1 1 620.514 5.342 1 0 KKAFMM Cn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000102899224 562813460 /nfs/dbraw/zinc/81/34/60/562813460.db2.gz UFYRDSYYSNLTNS-JJKYIXSRSA-N -1 1 577.354 5.231 1 0 KKAFMM Cn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000102899224 562813461 /nfs/dbraw/zinc/81/34/61/562813461.db2.gz UFYRDSYYSNLTNS-JJKYIXSRSA-N -1 1 577.354 5.231 1 0 KKAFMM Cc1[n-][nH]c(=O)c1C(c1c2cc(C)ccc2[nH]c1-c1ccccc1)c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000103157453 562814568 /nfs/dbraw/zinc/81/45/68/562814568.db2.gz BULFSIYUOXZDSP-LJAQVGFWSA-N -1 1 522.652 7.854 1 0 KKAFMM Cc1[n-][nH]c(=O)c1C(c1c2cc(Cl)ccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103162231 562814622 /nfs/dbraw/zinc/81/46/22/562814622.db2.gz CJDXOECHJZIHMU-HHHXNRCGSA-N -1 1 563.488 8.544 1 0 KKAFMM CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1O[N-]C(=O)C(C)(C)C ZINC000113477786 562826511 /nfs/dbraw/zinc/82/65/11/562826511.db2.gz PGQIPALFIXUZFR-OOAXWGSJSA-N -1 1 500.587 5.258 1 0 KKAFMM CN1CCC[C@@H](n2cc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c([O-])c(Cl)c5)cc43)cn2)C1 ZINC000114037604 562827276 /nfs/dbraw/zinc/82/72/76/562827276.db2.gz DYGYGRPOZXQEEJ-HXUWFJFHSA-N -1 1 536.463 6.714 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000114059951 562827574 /nfs/dbraw/zinc/82/75/74/562827574.db2.gz VWGTWONEZRKZRQ-MHZLTWQESA-N -1 1 632.598 6.259 1 0 KKAFMM CCOc1cc(CN2CC[C@@]3(C2)CN(c2ccc(C(=O)[O-])cc2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1 ZINC000114357176 562828167 /nfs/dbraw/zinc/82/81/67/562828167.db2.gz WQVFDDFUHKIRJS-SSEXGKCCSA-N -1 1 534.584 5.590 1 0 KKAFMM COc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CN(c3ccc(C(=O)[O-])cc3)C(=O)O2)CC1 ZINC000144571489 562836437 /nfs/dbraw/zinc/83/64/37/562836437.db2.gz GDSTXWMZVZSFEC-UHFFFAOYSA-N -1 1 518.614 5.003 1 0 KKAFMM CC(C)(C)n1nc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c2cc(Cl)c(F)cc21 ZINC000144615381 562836520 /nfs/dbraw/zinc/83/65/20/562836520.db2.gz ILJOSNYAPWXMGO-UHFFFAOYSA-N -1 1 514.985 5.273 1 0 KKAFMM CC(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)c(F)c2F)n1 ZINC000144606688 562836531 /nfs/dbraw/zinc/83/65/31/562836531.db2.gz PGDWECMIJFRYMW-UHFFFAOYSA-N -1 1 528.531 5.238 1 0 KKAFMM Cc1cc(N2CC3(CCN(Cc4cn(C(C)(C)C)nc4-c4cc(F)c(Cl)cc4F)CC3)OC2=O)ccc1C(=O)[O-] ZINC000144615820 562836536 /nfs/dbraw/zinc/83/65/36/562836536.db2.gz JNLQSZBEQSPTDF-UHFFFAOYSA-N -1 1 573.040 6.235 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nnn[n-]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000146688812 562838767 /nfs/dbraw/zinc/83/87/67/562838767.db2.gz UEOWVVNOBYAFMV-STUMSYOLSA-N -1 1 638.644 7.890 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)Nc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000146688812 562838768 /nfs/dbraw/zinc/83/87/68/562838768.db2.gz UEOWVVNOBYAFMV-STUMSYOLSA-N -1 1 638.644 7.890 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000150533171 562843849 /nfs/dbraw/zinc/84/38/49/562843849.db2.gz MRJBAMIQPRJKPV-FMNMDZGISA-N -1 1 740.316 5.396 1 0 KKAFMM O=C(COc1nc(-c2cccs2)nc2ccc(I)cc21)[N-]N1C(=O)c2c(c(Br)c(Br)c(Br)c2Br)C1=O ZINC000150565568 562844980 /nfs/dbraw/zinc/84/49/80/562844980.db2.gz DQTODMGMSVNGJQ-UHFFFAOYSA-N -1 1 871.925 6.719 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C/CN1C(=O)N[C@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000163886930 562849451 /nfs/dbraw/zinc/84/94/51/562849451.db2.gz SBBYIMLVDJCKGK-WYMBIAILSA-N -1 1 644.653 7.093 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c1 ZINC000164591980 562849614 /nfs/dbraw/zinc/84/96/14/562849614.db2.gz JMPKDJGMMZUDBG-GDLZYMKVSA-N -1 1 638.605 7.498 1 0 KKAFMM CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@@H](c2ccc(Cl)cc2Cl)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000169304021 562853278 /nfs/dbraw/zinc/85/32/78/562853278.db2.gz RXTAWFIHQFCVAI-TWVZQSRDSA-N -1 1 635.780 6.937 1 0 KKAFMM CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nnc(CC(=O)[O-])[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000169310018 562854582 /nfs/dbraw/zinc/85/45/82/562854582.db2.gz SWESMVFNRHMZQJ-KKRKAPGZSA-N -1 1 661.652 6.037 1 0 KKAFMM CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2n[nH]c(CC(=O)[O-])n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000169310018 562854583 /nfs/dbraw/zinc/85/45/83/562854583.db2.gz SWESMVFNRHMZQJ-KKRKAPGZSA-N -1 1 661.652 6.037 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2ncccc2C(F)(F)F)=NC12CCC(C(C)(C)C)CC2 ZINC000169312977 562855542 /nfs/dbraw/zinc/85/55/42/562855542.db2.gz WLPYVUOHZRLBBD-RCXZAMPPSA-N -1 1 652.766 6.675 1 0 KKAFMM CCCOc1ccc(Cn2c(=S)[n-]c(=O)c(Cc3c(OC)ccc4ccccc43)c2-c2ccccc2)cc1 ZINC000169321914 562856775 /nfs/dbraw/zinc/85/67/75/562856775.db2.gz XCISRSDFENCOEF-UHFFFAOYSA-N -1 1 522.670 7.163 1 0 KKAFMM Cc1c([O-])ccc2c(OS(=O)(=O)c3ccc4ccccc4c3)c(NC(=O)c3ccc4c(c3)CCC(C)(C)O4)c(=O)oc12 ZINC000169349084 562862412 /nfs/dbraw/zinc/86/24/12/562862412.db2.gz FDNIEVKZXIEBIG-UHFFFAOYSA-N -1 1 585.634 6.084 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169696002 562865884 /nfs/dbraw/zinc/86/58/84/562865884.db2.gz ARKSTEFJRVTLLL-ZEQRLZLVSA-N -1 1 515.553 6.511 1 0 KKAFMM COCCOc1ccccc1[C@@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(SC(F)(F)F)cc1 ZINC000169696208 562865944 /nfs/dbraw/zinc/86/59/44/562865944.db2.gz HQLGEJDRWNHBBU-FGZHOGPDSA-N -1 1 509.546 5.212 1 0 KKAFMM CC(C)C[C@]1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000169700288 562867712 /nfs/dbraw/zinc/86/77/12/562867712.db2.gz PWXIGLSGNISIJA-RNWIMVQKSA-N -1 1 584.552 6.720 1 0 KKAFMM CC(C)C[C@]1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000169700288 562867713 /nfs/dbraw/zinc/86/77/13/562867713.db2.gz PWXIGLSGNISIJA-RNWIMVQKSA-N -1 1 584.552 6.720 1 0 KKAFMM O=C([O-])CCNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O ZINC000169711063 562870787 /nfs/dbraw/zinc/87/07/87/562870787.db2.gz VFMHFPVEOPOSOX-UHFFFAOYSA-N -1 1 588.542 5.103 1 0 KKAFMM O=S(=O)([N-]c1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nc[nH]c3c2)cc1F ZINC000205524880 562875531 /nfs/dbraw/zinc/87/55/31/562875531.db2.gz DBAHAVPSLKLLAA-UHFFFAOYSA-N -1 1 519.942 5.606 1 0 KKAFMM O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1ccc(Cl)cc1[O-] ZINC000205694340 562875680 /nfs/dbraw/zinc/87/56/80/562875680.db2.gz SUAOKGAOBSNFQV-UHFFFAOYSA-N -1 1 544.605 6.946 1 0 KKAFMM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)CCc3ccccc3)cccc2C1=O ZINC000299839286 562888113 /nfs/dbraw/zinc/88/81/13/562888113.db2.gz SDEVJNSKKKLWGT-PBDKAQRYSA-N -1 1 676.714 5.166 1 0 KKAFMM CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[N-]S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CCC[C@]21C ZINC000473090026 562897467 /nfs/dbraw/zinc/89/74/67/562897467.db2.gz UIZKIOQTEWSANH-AYRHNUGRSA-N -1 1 528.973 7.759 1 0 KKAFMM CN(Cc1ccc2ccccc2n1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653666914 562906025 /nfs/dbraw/zinc/90/60/25/562906025.db2.gz MTDZNRLAOASIDY-UHFFFAOYSA-N -1 1 523.614 5.827 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccccc1)c1ccc(-c2nc3ccc(Cl)cc3cc2CO)cc1 ZINC000653667742 562906073 /nfs/dbraw/zinc/90/60/73/562906073.db2.gz RFKMRODKHOMWPX-UHFFFAOYSA-N -1 1 510.977 6.306 1 0 KKAFMM CN(Cc1ccnc2ccccc12)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653668919 562906108 /nfs/dbraw/zinc/90/61/08/562906108.db2.gz IMWXFYZQAHLFJG-UHFFFAOYSA-N -1 1 523.614 5.827 1 0 KKAFMM CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653671253 562906172 /nfs/dbraw/zinc/90/61/72/562906172.db2.gz AXRDUQLHWMCRPU-UHFFFAOYSA-N -1 1 534.534 6.236 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653682394 562906382 /nfs/dbraw/zinc/90/63/82/562906382.db2.gz MMJWVDZMUOZQFZ-UHFFFAOYSA-N -1 1 580.666 5.189 1 0 KKAFMM CCCOc1cc([O-])c2c(=O)c(OCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653701099 562907495 /nfs/dbraw/zinc/90/74/95/562907495.db2.gz WPQBCUYBRTZYCY-UHSQPCAPSA-N -1 1 564.587 5.331 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000653710255 562908082 /nfs/dbraw/zinc/90/80/82/562908082.db2.gz HHXVVFZSAPFLCP-PZLZPRKGSA-N -1 1 537.505 5.909 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1 ZINC000653714810 562908454 /nfs/dbraw/zinc/90/84/54/562908454.db2.gz NJYJLZHENCTSPI-OXYFNFBCSA-N -1 1 553.504 5.614 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCC(F)(F)C3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653752927 562910762 /nfs/dbraw/zinc/91/07/62/562910762.db2.gz NDZDDEMSENNYBA-UHFFFAOYSA-N -1 1 565.020 6.205 1 0 KKAFMM CN(Cc1cccc2cccnc21)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653762377 562911369 /nfs/dbraw/zinc/91/13/69/562911369.db2.gz NKALGTAJEXCELE-UHFFFAOYSA-N -1 1 523.614 5.827 1 0 KKAFMM CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653767494 562911677 /nfs/dbraw/zinc/91/16/77/562911677.db2.gz JYKGYSZDDPXLIP-UHFFFAOYSA-N -1 1 522.626 6.432 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN[C@@H](C)C(=O)OC3CCCC3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653767482 562911685 /nfs/dbraw/zinc/91/16/85/562911685.db2.gz IDYJKPVDJROWDV-QFIPXVFZSA-N -1 1 615.130 6.328 1 0 KKAFMM CN(Cc1cccc2cnccc21)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653769230 562911796 /nfs/dbraw/zinc/91/17/96/562911796.db2.gz PFWIRSKQXUBTRD-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653773222 562911863 /nfs/dbraw/zinc/91/18/63/562911863.db2.gz BUXKFYFTEUSIDH-UHFFFAOYSA-N -1 1 614.710 5.717 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653773222 562911864 /nfs/dbraw/zinc/91/18/64/562911864.db2.gz BUXKFYFTEUSIDH-UHFFFAOYSA-N -1 1 614.710 5.717 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)[C@H](C)NC(=O)OCc3ccccc3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653778402 562912005 /nfs/dbraw/zinc/91/20/05/562912005.db2.gz LSEQOPAXXJYNDG-DEOSSOPVSA-N -1 1 680.161 6.295 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc(Cl)nc3c2CSCC3)cc1 ZINC000653778449 562912030 /nfs/dbraw/zinc/91/20/30/562912030.db2.gz MOHVEEWWIAGFDD-UHFFFAOYSA-N -1 1 504.999 5.240 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455575 551089588 /nfs/dbraw/zinc/08/95/88/551089588.db2.gz LOKUGNIDKBRXJC-MJPNWULPSA-N -1 1 606.653 6.131 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455575 551089591 /nfs/dbraw/zinc/08/95/91/551089591.db2.gz LOKUGNIDKBRXJC-MJPNWULPSA-N -1 1 606.653 6.131 1 0 KKAFMM CCCOc1cc(Cl)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000100886886 551090094 /nfs/dbraw/zinc/09/00/94/551090094.db2.gz OTDAFCWROVFKOL-FSRJSHLRSA-N -1 1 600.989 5.367 1 0 KKAFMM CCCOc1cc(Cl)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000100886886 551090096 /nfs/dbraw/zinc/09/00/96/551090096.db2.gz OTDAFCWROVFKOL-FSRJSHLRSA-N -1 1 600.989 5.367 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000068249925 551090838 /nfs/dbraw/zinc/09/08/38/551090838.db2.gz QSZJSUYLKJZUKX-MTABRHERSA-N -1 1 652.671 7.568 1 0 KKAFMM CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C[P@](=O)([O-])O)cc1)c1ccc(C)cc1 ZINC000003777026 561682285 /nfs/dbraw/zinc/68/22/85/561682285.db2.gz JOINRQQZTBJMDC-VWNXMTODSA-N -1 1 502.548 5.277 1 0 KKAFMM O=C([O-])c1ccc2c(c1)[C@H](SCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CO2 ZINC000003795083 561682496 /nfs/dbraw/zinc/68/24/96/561682496.db2.gz VMUMELOVQYYMHV-HHHXNRCGSA-N -1 1 515.635 5.080 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000003960213 561691077 /nfs/dbraw/zinc/69/10/77/561691077.db2.gz HDKQBFLVAVRWLS-UHFFFAOYSA-N -1 1 585.587 5.295 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)C(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000003960213 561691078 /nfs/dbraw/zinc/69/10/78/561691078.db2.gz HDKQBFLVAVRWLS-UHFFFAOYSA-N -1 1 585.587 5.295 1 0 KKAFMM COc1cc(O)ccc1CC[C@@H](c1ccc(O)cc1)c1cc(CCC(=O)c2ccc([O-])cc2)c(OC)cc1O ZINC000013341204 561711753 /nfs/dbraw/zinc/71/17/53/561711753.db2.gz KJDKNNNKRLAENJ-MHZLTWQESA-N -1 1 528.601 6.106 1 0 KKAFMM Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccc(N(C)C)c(C(=O)[O-])c2)[nH]1 ZINC000013674715 561723879 /nfs/dbraw/zinc/72/38/79/561723879.db2.gz UKVCYRKKYUVFFC-UHFFFAOYSA-N -1 1 526.681 6.551 1 0 KKAFMM Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2ccc(F)c(C(=O)[O-])c2)[nH]1 ZINC000013674713 561723883 /nfs/dbraw/zinc/72/38/83/561723883.db2.gz FKSHXOWRGIUYLQ-UHFFFAOYSA-N -1 1 501.602 6.624 1 0 KKAFMM CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@H](C(=O)[O-])CC3)ccc(-c2cn[nH]n2)c1OC ZINC000013740550 561726017 /nfs/dbraw/zinc/72/60/17/561726017.db2.gz ZQCFGHVVUMADNA-VWLOTQADSA-N -1 1 509.603 5.011 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc(O)c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000014943335 561741440 /nfs/dbraw/zinc/74/14/40/561741440.db2.gz AJPKIPJBVMYDNN-CCLHPLFOSA-N -1 1 533.650 5.158 1 0 KKAFMM C/C(=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1OC(=O)c1ccncc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 ZINC000013835906 561734310 /nfs/dbraw/zinc/73/43/10/561734310.db2.gz FWOCATQHQHHUIS-PAQJXKOCSA-N -1 1 526.029 6.133 1 0 KKAFMM O=C([O-])C[C@H](NS(=O)(=O)c1cccc(-c2cccc(CNCc3nc4ccccc4[nH]3)c2)c1)c1ccccc1 ZINC000026176872 561770894 /nfs/dbraw/zinc/77/08/94/561770894.db2.gz GRMZKVKAIVAMND-NDEPHWFRSA-N -1 1 540.645 5.014 1 0 KKAFMM O=C([O-])C[C@@H](NS(=O)(=O)c1cccc(-c2cccc(CNCc3nc4ccccc4[nH]3)c2)c1)c1ccccc1 ZINC000026176866 561770902 /nfs/dbraw/zinc/77/09/02/561770902.db2.gz GRMZKVKAIVAMND-MUUNZHRXSA-N -1 1 540.645 5.014 1 0 KKAFMM COc1ccc([C@@H](Cc2c(C)cncc2C)c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1OC1CCCC1 ZINC000026258234 561775084 /nfs/dbraw/zinc/77/50/84/561775084.db2.gz JKCZYJPBEUJZFZ-VWLOTQADSA-N -1 1 567.570 7.715 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1 ZINC000026482460 561791830 /nfs/dbraw/zinc/79/18/30/561791830.db2.gz WJFRXADPCMCUSX-JHOBJCJYSA-N -1 1 508.618 6.200 1 0 KKAFMM O=C([O-])[C@@H](Cc1cc(I)c(O)c(I)c1)c1ccc2ccccc2c1 ZINC000026502909 561795861 /nfs/dbraw/zinc/79/58/61/561795861.db2.gz XKFVNVJOVGLBEF-HNNXBMFYSA-N -1 1 544.126 5.166 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)c2ccccc2)CC1 ZINC000026748512 561819270 /nfs/dbraw/zinc/81/92/70/561819270.db2.gz PDHKIALHJPYYOB-XIFFEERXSA-N -1 1 623.750 6.524 1 0 KKAFMM Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@@H]3CCC[C@@H](C[N-]C(=O)C(F)(F)F)C3)o1)C(C)(C)CCC2(C)C ZINC000027094176 561837698 /nfs/dbraw/zinc/83/76/98/561837698.db2.gz IVJALXBXDAWLCM-NHCUHLMSSA-N -1 1 546.674 6.743 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](c2ccccc2)c2cc(C)ccc2C)cc1 ZINC000027194690 561844050 /nfs/dbraw/zinc/84/40/50/561844050.db2.gz YJMPVDOQESXRRN-AQZQMVTRSA-N -1 1 592.692 5.788 1 0 KKAFMM CCCC[C@@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027205020 561845816 /nfs/dbraw/zinc/84/58/16/561845816.db2.gz FZJJZYJWWWMPOB-OSCFFGAZSA-N -1 1 544.648 5.313 1 0 KKAFMM CC(=O)[C@H]1CC[C@@H]2[C@@H]3[C@H](Sc4ccc(NC(=O)[N-]S(=O)(=O)c5ccc(C)cc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027315650 561851516 /nfs/dbraw/zinc/85/15/16/561851516.db2.gz YSNVGHNSFPEGCP-UAQPXJDSSA-N -1 1 634.864 7.518 1 0 KKAFMM CC(=O)[C@H]1CC[C@@H]2[C@@H]3[C@H](Sc4ccc(NC([O-])=NS(=O)(=O)c5ccc(C)cc5)cc4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027315650 561851519 /nfs/dbraw/zinc/85/15/19/561851519.db2.gz YSNVGHNSFPEGCP-UAQPXJDSSA-N -1 1 634.864 7.518 1 0 KKAFMM CC(C)(C)OC(=O)N[C@H](Cc1cnc[nH]1)C(=O)Nc1cccc([C@H](c2c([O-])c3c(oc2=O)CCCCCC3)C2CC2)c1 ZINC000027517862 561861603 /nfs/dbraw/zinc/86/16/03/561861603.db2.gz DSHYGKAKVRNSRB-AOYPEHQESA-N -1 1 576.694 5.344 1 0 KKAFMM CCCCC1=NC(c2ccc(Cl)cc2)=C(C(=O)OCC)[C@@H](C)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027526879 561866371 /nfs/dbraw/zinc/86/63/71/561866371.db2.gz PJDPNVNHJQOFEJ-OAQYLSRUSA-N -1 1 545.079 7.472 1 0 KKAFMM CCCCC1=NC(c2ccccc2)=C(C(=O)OCC)[C@@H](C)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027546556 561866881 /nfs/dbraw/zinc/86/68/81/561866881.db2.gz XFLHXDDFBMSVHA-JOCHJYFZSA-N -1 1 510.634 6.819 1 0 KKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc2c(Cl)n[nH]c21 ZINC000027650824 561876600 /nfs/dbraw/zinc/87/66/00/561876600.db2.gz RCCKJVSWJIPUFI-UHFFFAOYSA-N -1 1 522.980 6.771 1 0 KKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc2c(Cl)n[nH]c21 ZINC000027653168 561876986 /nfs/dbraw/zinc/87/69/86/561876986.db2.gz KDYUUDKRTZNGOP-UHFFFAOYSA-N -1 1 522.980 6.771 1 0 KKAFMM Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)c2nn[n-]n2)cc1 ZINC000028130735 561905620 /nfs/dbraw/zinc/90/56/20/561905620.db2.gz XXHKZJJTXXVUAO-NDEPHWFRSA-N -1 1 588.734 5.563 1 0 KKAFMM O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc(=O)[nH][n-]2)cc1)c1c(Cl)cncc1Cl ZINC000028467701 561926466 /nfs/dbraw/zinc/92/64/66/561926466.db2.gz OXCIPOQBXPUKTP-UPVQGACJSA-N -1 1 698.416 5.630 1 0 KKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(C3CCCCCCCCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000028528036 561932624 /nfs/dbraw/zinc/93/26/24/561932624.db2.gz VWBAQTYDRNIYOF-UHFFFAOYSA-N -1 1 559.795 8.898 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3cccc(OC(F)(F)F)c3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028525722 561931471 /nfs/dbraw/zinc/93/14/71/561931471.db2.gz WIIFCMOBOWBLCF-UHFFFAOYSA-N -1 1 571.604 5.768 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3cccc(OC(F)(F)F)c3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028525722 561931473 /nfs/dbraw/zinc/93/14/73/561931473.db2.gz WIIFCMOBOWBLCF-UHFFFAOYSA-N -1 1 571.604 5.768 1 0 KKAFMM CNc1ccc(C(=O)Nc2cccc3cc(C(=O)Nc4cc(C(C)(C)C)cc([N-]S(C)(=O)=O)c4OC)sc32)cn1 ZINC000028710599 561951448 /nfs/dbraw/zinc/95/14/48/561951448.db2.gz HELZRLFESCRDOO-UHFFFAOYSA-N -1 1 581.720 5.520 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NCCN4CCOCC4)nc3)c2s1 ZINC000028710605 561951513 /nfs/dbraw/zinc/95/15/13/561951513.db2.gz KMAGTVHOWINPHO-UHFFFAOYSA-N -1 1 680.853 5.223 1 0 KKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(C2CCCCC2)c1SCc1ccc(Cl)cc1 ZINC000028822814 561967652 /nfs/dbraw/zinc/96/76/52/561967652.db2.gz HVHSKNASSLQFAN-YBEGLDIGSA-N -1 1 518.051 7.682 1 0 KKAFMM CC(C)c1c(S(=O)(=O)Nc2ccc(F)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000029037742 561988667 /nfs/dbraw/zinc/98/86/67/561988667.db2.gz ZQHHYYLDSUBJLW-KAYWLYCHSA-N -1 1 630.685 6.140 1 0 KKAFMM CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCCC(=O)[O-])c1 ZINC000029038839 561989278 /nfs/dbraw/zinc/98/92/78/561989278.db2.gz SSUXPRPQUAYFJZ-UHFFFAOYSA-N -1 1 574.750 5.329 1 0 KKAFMM Cc1cc(C)cc(OP(=O)(CN[C@@H](Cc2ccc(-c3ccccc3)cc2)c2nn[n-]n2)Oc2cc(C)cc(C)c2)c1 ZINC000029327741 562013552 /nfs/dbraw/zinc/01/35/52/562013552.db2.gz KTCAXACWAIHZRI-HKBQPEDESA-N -1 1 567.630 7.282 1 0 KKAFMM Cc1c2c(c(C)c(OCc3ccccc3)c1C)[C@@H](COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)C(C)(C)O2 ZINC000029561271 562033221 /nfs/dbraw/zinc/03/32/21/562033221.db2.gz KULVWOKZVOLTQA-ORLXONFSSA-N -1 1 529.658 6.848 1 0 KKAFMM COCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802391 562041866 /nfs/dbraw/zinc/04/18/66/562041866.db2.gz VZODRLLXYBAWGB-UHFFFAOYSA-N -1 1 531.496 5.300 1 0 KKAFMM CCOCC[C@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802377 562041872 /nfs/dbraw/zinc/04/18/72/562041872.db2.gz SUMNMUSMCVCNRE-UHFFFAOYSA-N -1 1 546.511 5.086 1 0 KKAFMM CC(C)(C)c1cccc2nc([C@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[nH]c21 ZINC000036748835 562061137 /nfs/dbraw/zinc/06/11/37/562061137.db2.gz WFKUERJADOZONT-KYJUHHDHSA-N -1 1 642.803 6.521 1 0 KKAFMM COc1ccc2c(c1)[C@H]1[C@@H](CCN1C(=O)CN(C)C)Cn1c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c1-2 ZINC000040933389 562084621 /nfs/dbraw/zinc/08/46/21/562084621.db2.gz KQWWPNCEJATIFP-KCWXNJEJSA-N -1 1 515.654 5.528 1 0 KKAFMM COc1ccc(CCC(=O)c2c([O-])c([C@H](c3ccc(O)cc3)[C@@H](C)[C@H](C)Cc3ccc(O)cc3)c(O)cc2OC)cc1 ZINC000042806850 562089990 /nfs/dbraw/zinc/08/99/90/562089990.db2.gz YMKNHLSWQAAXRA-WPLOMWCUSA-N -1 1 570.682 6.989 1 0 KKAFMM COc1ccc(-c2cc(=O)c3cc(O)c(-c4c(=O)c5c([O-])cc(OC)cc5oc4-c4ccc(OC)cc4)c(OC)c3o2)cc1 ZINC000095918756 560054427 /nfs/dbraw/zinc/05/44/27/560054427.db2.gz OJNWGSSJVRDSGL-UHFFFAOYSA-N -1 1 594.572 6.346 1 0 biogenic,in-vitro KKAFMM COc1cc([O-])c([C@@H](/C=C/C[C@@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c2c1C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000059777550 560082212 /nfs/dbraw/zinc/08/22/12/560082212.db2.gz IVPRDSPYDXWXMB-KOLSLVNGSA-N -1 1 582.649 6.296 1 0 biogenic,in-vitro KKAFMM Cc1cc(O[C@H](CCC(C)(C)C)c2ccc(C(=O)Nc3nnn[n-]3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1 ZINC000043174821 562646631 /nfs/dbraw/zinc/64/66/31/562646631.db2.gz SGOVBKMRAJLULN-RUZDIDTESA-N -1 1 551.613 7.701 1 0 KKAFMM Cc1cc(O[C@H](CCC(C)(C)C)c2ccc(C(=O)Nc3nn[n-]n3)cc2)cc(C)c1-c1ccc(C(F)(F)F)cc1 ZINC000043174821 562646632 /nfs/dbraw/zinc/64/66/32/562646632.db2.gz SGOVBKMRAJLULN-RUZDIDTESA-N -1 1 551.613 7.701 1 0 KKAFMM CC1=C[C@H](c2c([O-])c([C@H]3C=C(C)CC[C@H]3C(C)C)c(O)c(C(=O)CCc3ccccc3)c2O)[C@H](C(C)C)CC1 ZINC000044387492 562656100 /nfs/dbraw/zinc/65/61/00/562656100.db2.gz FQRJPQZSBBWOMS-LJWNLINESA-N -1 1 530.749 8.811 1 0 KKAFMM O=C([O-])C[C@@H]1CC[N@@H+]([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000045365617 562662067 /nfs/dbraw/zinc/66/20/67/562662067.db2.gz HBLLTNLMARZTIY-VOQZNFBZSA-N -1 1 514.510 7.279 1 0 KKAFMM CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1 ZINC000049694535 562669469 /nfs/dbraw/zinc/66/94/69/562669469.db2.gz WCJURWZZLMTPOR-UHFFFAOYSA-N -1 1 537.421 5.272 1 0 KKAFMM C[C@H](C(=O)[N-]OCc1ccccc1)c1cccc([C@@H](OC(=O)NOCc2ccccc2)c2ccccc2)c1 ZINC000053243462 562696787 /nfs/dbraw/zinc/69/67/87/562696787.db2.gz HBKANXWNCLYMSA-IADCTJSHSA-N -1 1 510.590 5.986 1 0 KKAFMM COc1cc(CC(=O)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1[N-]S(C)(=O)=O ZINC000064448553 562705541 /nfs/dbraw/zinc/70/55/41/562705541.db2.gz ZWQUIHRYWFHBIK-HXUWFJFHSA-N -1 1 625.626 5.234 1 0 KKAFMM [O-]c1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)ccc3O)c2O)c1O ZINC000066100026 562711200 /nfs/dbraw/zinc/71/12/00/562711200.db2.gz XXBHWNIHRAMHBM-UHFFFAOYSA-N -1 1 550.265 7.895 1 0 KKAFMM Cn1c2cc(C(=O)N[C@@]3(C(=O)Nc4ccc(/C=C/C(=O)[O-])cc4)CCCN(C)C3)ccc2c(C2CCCCC2)c1-c1ccccn1 ZINC000071333316 562719438 /nfs/dbraw/zinc/71/94/38/562719438.db2.gz GWOLZGVCSHOLQV-PCHOQTRTSA-N -1 1 619.766 6.219 1 0 KKAFMM CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3cccc(C(=O)[O-])c3[nH]2)cc1 ZINC000072125718 562725211 /nfs/dbraw/zinc/72/52/11/562725211.db2.gz SCHHRIACRUJXBG-UHFFFAOYSA-N -1 1 522.388 7.592 1 0 KKAFMM CCCCNc1nc(NCCCC)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 ZINC000072128878 562726382 /nfs/dbraw/zinc/72/63/82/562726382.db2.gz HRBYLFSUVRYUMG-UHFFFAOYSA-N -1 1 688.702 5.981 1 0 KKAFMM COc1ccc(NC(=O)CCO[C@H]2CC[C@H]3[C@@H]4CCc5cc(OP(=O)(OCC(C)C)OCC(C)C)ccc5[C@H]4CC[C@]23C)c([O-])c1C(N)=O ZINC000072149389 562730051 /nfs/dbraw/zinc/73/00/51/562730051.db2.gz MWODFWDSRGXIDB-LIQDFCTCSA-N -1 1 700.810 7.602 1 0 KKAFMM CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc([N-]S(=O)(=O)c5cccc(Cl)c5)c4)n3)cn2)CC1 ZINC000072176148 562731485 /nfs/dbraw/zinc/73/14/85/562731485.db2.gz LHCIBQLPMCBTDW-UHFFFAOYSA-N -1 1 689.267 6.652 1 0 KKAFMM O=c1c(OCc2cccc(Cl)c2)ccc2oc(OCc3ccc(I)cc3)cc([O-])c1-2 ZINC000073129530 562733330 /nfs/dbraw/zinc/73/33/30/562733330.db2.gz BYZIILQZTFKCEC-UHFFFAOYSA-N -1 1 534.733 5.915 1 0 KKAFMM O=c1cc(OCc2ccc(I)cc2)oc2ccc(OCc3cccc(Cl)c3)c([O-])c12 ZINC000073129530 562733331 /nfs/dbraw/zinc/73/33/31/562733331.db2.gz BYZIILQZTFKCEC-UHFFFAOYSA-N -1 1 534.733 5.915 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000073140217 562733585 /nfs/dbraw/zinc/73/35/85/562733585.db2.gz LGBCAFYBTJLRNT-UHFFFAOYSA-N -1 1 535.818 7.519 1 0 KKAFMM CCCCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)[O-])C4)cc3CC)no2)cc1 ZINC000073280561 562737458 /nfs/dbraw/zinc/73/74/58/562737458.db2.gz KJISVKAYDQNMHQ-UHFFFAOYSA-N -1 1 517.651 6.679 1 0 KKAFMM CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000073280404 562737466 /nfs/dbraw/zinc/73/74/66/562737466.db2.gz AKAKGASYSHTKEO-UHFFFAOYSA-N -1 1 551.448 5.742 1 0 KKAFMM CC(=O)C[C@]1(O)C(=O)c2oc3cc4c(c([O-])c3c(=O)c2C(CC=C(C)C)(CC=C(C)C)C1=O)C=CC(C)(C)O4 ZINC000084603942 562744226 /nfs/dbraw/zinc/74/42/26/562744226.db2.gz VDCUEILRTFTERJ-HKBQPEDESA-N -1 1 534.605 5.109 1 0 KKAFMM O=S(=O)([N-]c1ccc(-c2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000084615908 562744521 /nfs/dbraw/zinc/74/45/21/562744521.db2.gz KOWVQAROHKXLQN-UHFFFAOYSA-N -1 1 554.472 6.605 1 0 KKAFMM CC(C)c1ccc(-c2cc(-c3ccc(OCc4cn(Cc5ccc(Br)cc5)nn4)cc3[O-])nc(N)n2)cc1 ZINC000084672363 562748754 /nfs/dbraw/zinc/74/87/54/562748754.db2.gz AVYMMTIVXGMSQO-UHFFFAOYSA-N -1 1 571.479 6.203 1 0 KKAFMM Nc1nc(-c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2[O-])cc(-c2cccc3ccccc32)n1 ZINC000084687498 562748937 /nfs/dbraw/zinc/74/89/37/562748937.db2.gz VUYOGGOSDWSFFF-UHFFFAOYSA-N -1 1 500.562 5.470 1 0 KKAFMM Nc1nc(-c2ccc(OCc3cn(Cc4ccccc4)nn3)cc2[O-])cc(-c2c(F)cccc2Cl)n1 ZINC000084688448 562749165 /nfs/dbraw/zinc/74/91/65/562749165.db2.gz BWWFFCQQYDKJJV-UHFFFAOYSA-N -1 1 502.937 5.110 1 0 KKAFMM CCc1c(CCCC(=O)[O-])cccc1-c1nsc(-c2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)n1 ZINC000084690378 562749552 /nfs/dbraw/zinc/74/95/52/562749552.db2.gz ZIRQJCOPXWIJLI-UHFFFAOYSA-N -1 1 518.605 5.612 1 0 KKAFMM CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)[O-] ZINC000084757107 562752351 /nfs/dbraw/zinc/75/23/51/562752351.db2.gz YJJQBUVDPYMPHB-NYDCQLBNSA-N -1 1 606.723 5.680 1 0 KKAFMM CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000095549233 562759813 /nfs/dbraw/zinc/75/98/13/562759813.db2.gz QYZRZUSLVCIWGS-UHFFFAOYSA-N -1 1 819.981 5.166 1 0 KKAFMM Cc1ccc([N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2OCCOCCOCCOc2ccc(C(C)(C)C)cc2S(=O)(=O)Nc2ccc(C)cc2)cc1 ZINC000095550259 562760071 /nfs/dbraw/zinc/76/00/71/562760071.db2.gz RIQQKEZOAODIFP-UHFFFAOYSA-N -1 1 752.996 7.991 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095567688 562765949 /nfs/dbraw/zinc/76/59/49/562765949.db2.gz SSJOUEQPGSKUQN-PXHXSQDOSA-N -1 1 769.283 7.119 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(Br)ccc3[O-])[C@@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 ZINC000095578425 562771255 /nfs/dbraw/zinc/77/12/55/562771255.db2.gz DBDRBYXXQIPHKK-MUUNZHRXSA-N -1 1 557.444 6.734 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599030 562777714 /nfs/dbraw/zinc/77/77/14/562777714.db2.gz MRJBAMIQPRJKPV-XHJPHHBRSA-N -1 1 740.316 5.396 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600447 562778902 /nfs/dbraw/zinc/77/89/02/562778902.db2.gz YLHWQLLXMYLPCS-UBTSJCLPSA-N -1 1 751.346 7.253 1 0 KKAFMM Cc1nc(Oc2ccc(C(=O)[O-])cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(F)c2)CC1 ZINC000096285398 562795641 /nfs/dbraw/zinc/79/56/41/562795641.db2.gz JISVNNLWWSILRY-PMERELPUSA-N -1 1 588.680 5.642 1 0 KKAFMM O=C1[N-]C(=S)SC1=CC=Cc1cc(Br)ccc1OCc1ccccc1Br ZINC000096906487 562798782 /nfs/dbraw/zinc/79/87/82/562798782.db2.gz PKPXHZZMNRJDRU-CZMAMTTRSA-N -1 1 511.260 6.676 1 0 KKAFMM COc1ccc(COc2ccc(-c3ccc(COc4ccccc4CC[N@@H+](CCCCC(=O)[O-])Cc4ccc(C(=O)[O-])cc4)cc3)cc2)cc1 ZINC000096938319 562804471 /nfs/dbraw/zinc/80/44/71/562804471.db2.gz YKQDTKISERXWAN-UHFFFAOYSA-N -1 1 673.806 8.518 1 0 KKAFMM O=C(COc1nc(-c2cccs2)nc2ccc(I)cc21)[N-]N1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000098082113 562805207 /nfs/dbraw/zinc/80/52/07/562805207.db2.gz GWCUOXBHRDNPOU-UHFFFAOYSA-N -1 1 694.121 6.283 1 0 KKAFMM CN1C(c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)=C(C2CCCCC2)[C@H]2SC(C(=O)[O-])=C[C@@H]21 ZINC000101112249 562809281 /nfs/dbraw/zinc/80/92/81/562809281.db2.gz HYOXASZMNNXLAB-DODOAAEWSA-N -1 1 615.796 5.918 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489578 562811017 /nfs/dbraw/zinc/81/10/17/562811017.db2.gz NAVUENWUQYYRDV-DEOSSOPVSA-N -1 1 548.488 6.654 1 0 KKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@H](c1ccccc1Cl)C1C(=O)NC(=S)N=C31 ZINC000103130386 562814395 /nfs/dbraw/zinc/81/43/95/562814395.db2.gz UBTFKYLPQIAPDQ-FGZHOGPDSA-N -1 1 605.532 6.849 1 0 KKAFMM Cc1ccc(C[C@@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1 ZINC000103238891 562819202 /nfs/dbraw/zinc/81/92/02/562819202.db2.gz LSLMNJRTAAXMPC-OAQYLSRUSA-N -1 1 578.600 5.491 1 0 KKAFMM COc1ccc([N-]S(=O)(=O)c2ccc(NCCCN3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2)nn1 ZINC000103273170 562823096 /nfs/dbraw/zinc/82/30/96/562823096.db2.gz XCYIYXBXBXMXBY-WJOKGBTCSA-N -1 1 607.180 5.149 1 0 KKAFMM CN1CCC[C@H]1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c([O-])c(Cl)c4)cc32)nc1 ZINC000114037952 562827254 /nfs/dbraw/zinc/82/72/54/562827254.db2.gz XPUUSISYMIEIRQ-VWLOTQADSA-N -1 1 517.004 6.898 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc(C(C)C)cc2)C1=O ZINC000114059506 562827497 /nfs/dbraw/zinc/82/74/97/562827497.db2.gz WFUKSWRXHHZJPS-LJAQVGFWSA-N -1 1 630.670 7.653 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000114059950 562827569 /nfs/dbraw/zinc/82/75/69/562827569.db2.gz VWGTWONEZRKZRQ-HHHXNRCGSA-N -1 1 632.598 6.259 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cncc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000140210955 562832967 /nfs/dbraw/zinc/83/29/67/562832967.db2.gz ARMQEXPEPILDKM-XYYXAZEESA-N -1 1 619.214 6.310 1 0 KKAFMM CCCn1nc(Cc2cc(F)c(F)cc2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c1Cl ZINC000144524945 562836336 /nfs/dbraw/zinc/83/63/36/562836336.db2.gz SXVMCBJYONCJMM-UHFFFAOYSA-N -1 1 577.003 5.644 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC[C@]3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)c(F)c2F)n1 ZINC000144543803 562836424 /nfs/dbraw/zinc/83/64/24/562836424.db2.gz GQTPUVOREKBOEK-GDLZYMKVSA-N -1 1 556.585 5.802 1 0 KKAFMM COc1c(F)c(F)ccc1-c1cn(C(C)C)nc1CN1CCC2(CN(c3ccc(C(=O)[O-])cc3)C(=O)O2)CC1 ZINC000144655207 562836550 /nfs/dbraw/zinc/83/65/50/562836550.db2.gz CCRXRLVJTFASJK-UHFFFAOYSA-N -1 1 540.567 5.107 1 0 KKAFMM CCCCC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000148345672 562841095 /nfs/dbraw/zinc/84/10/95/562841095.db2.gz HFXHLNFJXQIPEB-WZZFPTNTSA-N -1 1 638.644 7.322 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)N(c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(SC(F)(F)F)cc2)S(=O)(=O)C(F)(F)F)cc1OC(C)=O ZINC000150613628 562848721 /nfs/dbraw/zinc/84/87/21/562848721.db2.gz SGJFCFPYXQCRBW-MHWRWJLKSA-N -1 1 776.711 6.999 1 0 KKAFMM CN(C)CC#Cc1cc(F)c(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])cc1F ZINC000163958520 562849482 /nfs/dbraw/zinc/84/94/82/562849482.db2.gz VSBDSKDORLCGKF-UHFFFAOYSA-N -1 1 687.794 6.469 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000164612024 562849684 /nfs/dbraw/zinc/84/96/84/562849684.db2.gz HITJSXNGOCIANZ-PMERELPUSA-N -1 1 666.615 7.181 1 0 KKAFMM C[C@H](NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1)c1nn[n-]n1 ZINC000169313232 562855607 /nfs/dbraw/zinc/85/56/07/562855607.db2.gz SSFDSCROUPZZIQ-SCMCWZEVSA-N -1 1 666.698 8.129 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1C1CCCCC1)c1ccc(Br)cc1 ZINC000169694853 562865693 /nfs/dbraw/zinc/86/56/93/562865693.db2.gz LGLKQEOSBZQPJD-GOTSBHOMSA-N -1 1 507.384 5.468 1 0 KKAFMM CC(C)CC(=O)C1=C([O-])C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OC(F)(F)F ZINC000169695824 562865791 /nfs/dbraw/zinc/86/57/91/562865791.db2.gz WSHDHVOHIMZCSW-GOTSBHOMSA-N -1 1 501.526 6.202 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169695793 562865850 /nfs/dbraw/zinc/86/58/50/562865850.db2.gz AGQIFRRDOLHEFN-YADHBBJMSA-N -1 1 501.526 6.120 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)on1 ZINC000169695876 562865902 /nfs/dbraw/zinc/86/59/02/562865902.db2.gz VMCGWPHGXNFOMY-XZOQPEGZSA-N -1 1 500.473 5.437 1 0 KKAFMM COCCOc1ccccc1[C@@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(SC(F)(F)F)cc1 ZINC000169696210 562865958 /nfs/dbraw/zinc/86/59/58/562865958.db2.gz HQLGEJDRWNHBBU-FCHUYYIVSA-N -1 1 509.546 5.212 1 0 KKAFMM O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3C(F)(F)F)c(=O)n2Cc2ccccc2)c1O ZINC000169711099 562870867 /nfs/dbraw/zinc/87/08/67/562870867.db2.gz XZKFZAXPMNEOSE-UHFFFAOYSA-N -1 1 588.542 5.103 1 0 KKAFMM COc1ccc([C@@H]2SCC(=O)N2n2c(Cc3ccccc3Nc3c(Cl)cccc3Cl)n[n-]c2=S)cc1OC ZINC000299829298 562884820 /nfs/dbraw/zinc/88/48/20/562884820.db2.gz LHTWWEGDIVCYNS-VWLOTQADSA-N -1 1 588.542 6.509 1 0 KKAFMM CC(C)C(=O)NCc1ccc(Cl)c(-c2nc3cc(Cl)c(N4CCC(C(F)F)CC4)cc3c(=O)[n-]2)c1 ZINC000299833117 562886078 /nfs/dbraw/zinc/88/60/78/562886078.db2.gz HPGITGRXODZEPA-UHFFFAOYSA-N -1 1 523.411 6.063 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc2c(c1)CC[C@@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653661720 562905867 /nfs/dbraw/zinc/90/58/67/562905867.db2.gz AYFZHEZEOZYSCU-NDEPHWFRSA-N -1 1 620.678 5.617 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653684753 562906438 /nfs/dbraw/zinc/90/64/38/562906438.db2.gz BGNSNJNOWXVGOS-UHFFFAOYSA-N -1 1 580.666 5.189 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@H]2CO)ccc1O ZINC000653687479 562906525 /nfs/dbraw/zinc/90/65/25/562906525.db2.gz SNXNJCHNDFOVAZ-PIZIKKFZSA-N -1 1 660.675 6.911 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4OCc4ccccc4)ccc3O[C@@H]2CO)ccc1O ZINC000653687481 562906532 /nfs/dbraw/zinc/90/65/32/562906532.db2.gz SNXNJCHNDFOVAZ-ZLHGTEGGSA-N -1 1 660.675 6.911 1 0 KKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)S1 ZINC000653706029 562907759 /nfs/dbraw/zinc/90/77/59/562907759.db2.gz QLFOQYZBEONRMS-GMAHTHKFSA-N -1 1 502.419 6.477 1 0 KKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(OCC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)cc2)S1 ZINC000653706058 562907813 /nfs/dbraw/zinc/90/78/13/562907813.db2.gz ZDEFXSHYMSYJBG-GOTSBHOMSA-N -1 1 501.526 6.189 1 0 KKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(OCC[C@H](Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)S1 ZINC000653706030 562907815 /nfs/dbraw/zinc/90/78/15/562907815.db2.gz QLFOQYZBEONRMS-JTHBVZDNSA-N -1 1 502.419 6.477 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000653710298 562908142 /nfs/dbraw/zinc/90/81/42/562908142.db2.gz QOCQTZCBAURYRG-BFYGAHLQSA-N -1 1 587.521 5.811 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1 ZINC000653710298 562908143 /nfs/dbraw/zinc/90/81/43/562908143.db2.gz QOCQTZCBAURYRG-BFYGAHLQSA-N -1 1 587.521 5.811 1 0 KKAFMM CC(C)[C@H](N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)[P@](=O)([O-])O ZINC000653716022 562908507 /nfs/dbraw/zinc/90/85/07/562908507.db2.gz UHXPHVQOXYZQPP-RUZDIDTESA-N -1 1 521.547 5.053 1 0 KKAFMM CN(Cc1cccc2ccccc21)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653748743 562910564 /nfs/dbraw/zinc/91/05/64/562910564.db2.gz SJHWCDXURYCYHN-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)CC(C)(C)C)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653750432 562910645 /nfs/dbraw/zinc/91/06/45/562910645.db2.gz VRVKHPDXBMSRRV-UHFFFAOYSA-N -1 1 573.093 6.416 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)[C@H]3CCCO3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653752874 562910757 /nfs/dbraw/zinc/91/07/57/562910757.db2.gz IJSPCNWONYJWPQ-HHHXNRCGSA-N -1 1 573.049 5.159 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCN3CCN(C)CC3)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1 ZINC000653752995 562910790 /nfs/dbraw/zinc/91/07/90/562910790.db2.gz AYBOXDRWQNSUGF-UHFFFAOYSA-N -1 1 683.879 5.395 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653778452 562911994 /nfs/dbraw/zinc/91/19/94/562911994.db2.gz QPFCZCMRUOQZRG-UHFFFAOYSA-N -1 1 586.695 5.250 1 0 KKAFMM CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653778458 562912001 /nfs/dbraw/zinc/91/20/01/562912001.db2.gz SFSCURJTWONION-UHFFFAOYSA-N -1 1 551.521 5.511 1 0 KKAFMM CN(Cc1ccnc2ccccc12)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653778429 562912020 /nfs/dbraw/zinc/91/20/20/562912020.db2.gz CPGVLIWJPHGGQA-UHFFFAOYSA-N -1 1 518.573 5.160 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]2(O)C[C@H](Cc3ccnc(N)c3)C3(CCCC3)[C@H]2O)[C@H](O)C1 ZINC000085492505 565127275 /nfs/dbraw/zinc/12/72/75/565127275.db2.gz CUBAXKVLIDUBBY-CRKIHHPLSA-N -1 1 614.868 5.805 1 0 biogenic,in-vitro KKAFMM Cc1c2c(cc3c1[C@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@H]14)oc1cc(CO)cc(O)c12 ZINC000100772799 571816419 /nfs/dbraw/zinc/81/64/19/571816419.db2.gz XVQCWVVYGNETPD-DATWRAFGSA-N -1 1 568.578 5.321 1 0 endogenous,in-man KKAFMM CC(C)=CC[C@]12Oc3cc([O-])c(C4=C[C@]5(C)C[C@H](C4)c4ccc(O)cc4O5)c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12 ZINC000095915021 291911523 /nfs/dbraw/zinc/91/15/23/291911523.db2.gz GJKQLIDFFREHGO-WZOVQNNSSA-N -1 1 570.594 5.529 1 0 biogenic,in-vitro KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@@]2(O)Cc2ccc[nH]2)[C@H](O)C1 ZINC000085492462 291929801 /nfs/dbraw/zinc/92/98/01/291929801.db2.gz KDWYXQZZCMQGRB-NVEQSDMMSA-N -1 1 638.870 5.361 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253656121 551089368 /nfs/dbraw/zinc/08/93/68/551089368.db2.gz SQCUILFEAKKVAC-HWBMXIPRSA-N -1 1 584.643 6.014 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253656121 551089371 /nfs/dbraw/zinc/08/93/71/551089371.db2.gz SQCUILFEAKKVAC-HWBMXIPRSA-N -1 1 584.643 6.014 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000003960216 561691074 /nfs/dbraw/zinc/69/10/74/561691074.db2.gz ALRZRNFSVGHKHO-UHFFFAOYSA-N -1 1 599.614 5.685 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000003960216 561691075 /nfs/dbraw/zinc/69/10/75/561691075.db2.gz ALRZRNFSVGHKHO-UHFFFAOYSA-N -1 1 599.614 5.685 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@@H]4c4cccs4)n3)cc2)ccc1Cl ZINC000005579534 561696968 /nfs/dbraw/zinc/69/69/68/561696968.db2.gz FAPUZTLWQADRQD-QKFKETGDSA-N -1 1 578.162 6.502 1 0 KKAFMM CCCCCCc1cc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2cc1[O-] ZINC000006006858 561701612 /nfs/dbraw/zinc/70/16/12/561701612.db2.gz CHAXRYPSHJXTAV-UHFFFAOYSA-N -1 1 506.668 6.798 1 0 KKAFMM COc1ccc([C@H]2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3[O-])=Nc3ccccc3S2)cc1OC ZINC000006009967 561701769 /nfs/dbraw/zinc/70/17/69/561701769.db2.gz YPHWOVFZTOULOO-WJOKGBTCSA-N -1 1 549.648 8.053 1 0 KKAFMM CN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000013529507 561717561 /nfs/dbraw/zinc/71/75/61/561717561.db2.gz UXPYXAYLYNEFFP-SSEXGKCCSA-N -1 1 523.525 6.367 1 0 KKAFMM CN(Cc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000013529510 561717570 /nfs/dbraw/zinc/71/75/70/561717570.db2.gz UXPYXAYLYNEFFP-PMERELPUSA-N -1 1 523.525 6.367 1 0 KKAFMM O=C1NCc2cc([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N1c1c(Cl)cccc1Cl ZINC000013588794 561721248 /nfs/dbraw/zinc/72/12/48/561721248.db2.gz XENJHMONBVKUFY-UHFFFAOYSA-N -1 1 500.766 5.948 1 0 KKAFMM Cc1cc(C)c(-c2nc(CCC34CC5CC(CC(C5)C3)C4)c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]2)c(C)c1 ZINC000013674723 561723873 /nfs/dbraw/zinc/72/38/73/561723873.db2.gz ZEGDFKWCWZUXQX-UHFFFAOYSA-N -1 1 511.666 7.101 1 0 KKAFMM O=C([O-])c1ccc2c(c1)[C@@H](SCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)c1ccccc1CO2 ZINC000013861363 561734633 /nfs/dbraw/zinc/73/46/33/561734633.db2.gz VMUMELOVQYYMHV-MHZLTWQESA-N -1 1 515.635 5.080 1 0 KKAFMM CC(C)=CCc1c([O-])c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 ZINC000014585799 561739652 /nfs/dbraw/zinc/73/96/52/561739652.db2.gz NMVQTCAUGXWCNZ-QFIPXVFZSA-N -1 1 518.562 5.532 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943511 561741904 /nfs/dbraw/zinc/74/19/04/561741904.db2.gz QOWUCUBSJPNTJS-IKCVQBBRSA-N -1 1 560.691 6.475 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943506 561741910 /nfs/dbraw/zinc/74/19/10/561741910.db2.gz QOWUCUBSJPNTJS-PGKWVRKKSA-N -1 1 560.691 6.475 1 0 KKAFMM COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2)cc1 ZINC000014945111 561742799 /nfs/dbraw/zinc/74/27/99/561742799.db2.gz JFCWIJFRSKCJGB-UHFFFAOYSA-N -1 1 506.971 5.602 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NC2CC[NH+](Cc3ccccc3)CC2)ccc2c1CCCC2 ZINC000014964500 561749318 /nfs/dbraw/zinc/74/93/18/561749318.db2.gz AFHQKAWVFLMXIB-UHFFFAOYSA-N -1 1 519.667 5.141 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](OCc2ccccc2-c2ccccc2)CN1C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000025994265 561764904 /nfs/dbraw/zinc/76/49/04/561764904.db2.gz BJGGWVLAFQHYOK-GCVFHDTCSA-N -1 1 721.835 7.138 1 0 KKAFMM CCCc1nc(CN2CCC(c3ccccc3)CC2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026375500 561781802 /nfs/dbraw/zinc/78/18/02/561781802.db2.gz QCRFNJRSBJCWOV-UHFFFAOYSA-N -1 1 561.690 5.809 1 0 KKAFMM O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccc([O-])cc1Cl)OCc1ccccc1 ZINC000026649159 561808042 /nfs/dbraw/zinc/80/80/42/561808042.db2.gz SWNIQCGGVRIPLU-JOYXZSCHSA-N -1 1 573.089 5.675 1 0 KKAFMM CO[P@](=O)([N-]C(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)Oc1c(C(C)C)cc(Cl)cc1C(C)C ZINC000026752812 561819940 /nfs/dbraw/zinc/81/99/40/561819940.db2.gz BZACSDGWJPJFEX-DIPNUNPCSA-N -1 1 550.120 9.449 1 0 KKAFMM CCCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)[O-] ZINC000026987556 561832114 /nfs/dbraw/zinc/83/21/14/561832114.db2.gz DYGUFLUIGDJMDE-VJGNERBWSA-N -1 1 509.691 5.171 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](CC(C)(C)C)c2ccccc2)cc1 ZINC000027196067 561844231 /nfs/dbraw/zinc/84/42/31/561844231.db2.gz GQPZSZRJZWLIAV-OSCFFGAZSA-N -1 1 558.675 5.559 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000027195287 561844271 /nfs/dbraw/zinc/84/42/71/561844271.db2.gz GCISLFODTRCVKS-FLIPHLSNSA-N -1 1 564.638 5.171 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](c2ccccc2)c2cc(C)ccc2C)cc1 ZINC000027194694 561844075 /nfs/dbraw/zinc/84/40/75/561844075.db2.gz YJMPVDOQESXRRN-DSHBGMKMSA-N -1 1 592.692 5.788 1 0 KKAFMM CN(CC(=O)NC1CCN(C(=O)c2ccc3ccccc3c2)CC1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027870704 561888245 /nfs/dbraw/zinc/88/82/45/561888245.db2.gz AHCKCCPZYZNBRQ-RRHRGVEJSA-N -1 1 727.754 6.741 1 0 KKAFMM C[C@H](c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)C1=O ZINC000028525768 561931609 /nfs/dbraw/zinc/93/16/09/561931609.db2.gz UURKGMHNYJQPCY-LNJFCYROSA-N -1 1 594.558 6.188 1 0 KKAFMM C[C@H](c1ccc(Br)cc1)N1CC2(CCC(C(C)(C)C)CC2)N(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)C1=O ZINC000028525768 561931611 /nfs/dbraw/zinc/93/16/11/561931611.db2.gz UURKGMHNYJQPCY-LNJFCYROSA-N -1 1 594.558 6.188 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3cc(Cl)cc(Cl)c3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028528550 561933157 /nfs/dbraw/zinc/93/31/57/561933157.db2.gz HLAIDTTWJDOFOL-UHFFFAOYSA-N -1 1 556.498 6.176 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3cc(Cl)cc(Cl)c3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028528550 561933158 /nfs/dbraw/zinc/93/31/58/561933158.db2.gz HLAIDTTWJDOFOL-UHFFFAOYSA-N -1 1 556.498 6.176 1 0 KKAFMM O=C([O-])C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1 ZINC000028569745 561938341 /nfs/dbraw/zinc/93/83/41/561938341.db2.gz OLQOZUUGUUUOMF-FQEVSTJZSA-N -1 1 504.681 5.996 1 0 KKAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2 ZINC000028640445 561942915 /nfs/dbraw/zinc/94/29/15/561942915.db2.gz CVJQADWAPLLQLW-NRFANRHFSA-N -1 1 534.996 5.894 1 0 KKAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028640445 561942917 /nfs/dbraw/zinc/94/29/17/561942917.db2.gz CVJQADWAPLLQLW-NRFANRHFSA-N -1 1 534.996 5.894 1 0 KKAFMM CN1CCN(c2ccc(N3CCCC3=O)cc2COc2ccc(-c3nc4cc(C(=O)[O-])ccc4n3C3CCCCC3)c(F)c2)CC1 ZINC000028893979 561978623 /nfs/dbraw/zinc/97/86/23/561978623.db2.gz WOIIVEVXEPTMNW-UHFFFAOYSA-N -1 1 625.745 6.503 1 0 KKAFMM COc1ccccc1N1CCN(CCCOc2cc(C(=O)Nc3ccccc3OCCCC(=O)[O-])ccc2OCc2ccccc2)CC1 ZINC000029339498 562014846 /nfs/dbraw/zinc/01/48/46/562014846.db2.gz QOKLUHRSBRRCTB-UHFFFAOYSA-N -1 1 653.776 6.361 1 0 KKAFMM CCCS(=O)(=O)c1cc([C@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccc([O-])cc1 ZINC000029546089 562029859 /nfs/dbraw/zinc/02/98/59/562029859.db2.gz LYNMHKUJCNKMEG-LOSJGSFVSA-N -1 1 650.768 5.056 1 0 KKAFMM O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCc2ccco2)ccc1[O-] ZINC000035324019 562045115 /nfs/dbraw/zinc/04/51/15/562045115.db2.gz OBQHSCNOUGKJGD-UHFFFAOYSA-N -1 1 500.595 5.401 1 0 KKAFMM CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCCCO)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)C(CO)=N1 ZINC000103533154 560050911 /nfs/dbraw/zinc/05/09/11/560050911.db2.gz FYTOLRBDONXOQP-UHFFFAOYSA-N -1 1 584.645 5.262 1 0 biogenic,in-vitro KKAFMM Cc1cc(C)c([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc3ccc(O)cc32)c(C)c1 ZINC000043152912 562646443 /nfs/dbraw/zinc/64/64/43/562646443.db2.gz KTJZLVJCEOSQTP-UHFFFAOYSA-N -1 1 538.691 5.998 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4cccc(Cl)c4)c3)C2)cc1OC1CCCC1 ZINC000043524486 562649029 /nfs/dbraw/zinc/64/90/29/562649029.db2.gz USMQWXFKJRCZBE-FQEVSTJZSA-N -1 1 541.069 5.991 1 0 KKAFMM CC(C)=CCC/C(C)=C/Cc1c2c(c(=O)c3c([O-])c4c(oc1-3)-c1c3c(c(O)cc1O)OC(C)(C)[C@H]3C4)C=CC(C)(C)O2 ZINC000044280727 562652929 /nfs/dbraw/zinc/65/29/29/562652929.db2.gz QBDLPAZRIQKEQK-VLBBBODESA-N -1 1 570.682 7.807 1 0 biogenic,in-vitro KKAFMM O=S(=O)(c1cc(Cl)sc1Cl)N(CCC([O-])(C(F)(F)F)C(F)(F)F)Cc1cccc(O)c1 ZINC000049746720 562674559 /nfs/dbraw/zinc/67/45/59/562674559.db2.gz ALCVYTVEPPGJQE-UHFFFAOYSA-N -1 1 532.311 5.197 1 0 KKAFMM Cc1ccc(NC(=O)c2[n-]c(C(F)(F)F)nc2-c2ccc(F)cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049756000 562674776 /nfs/dbraw/zinc/67/47/76/562674776.db2.gz NPQDMKARJBIVOT-UHFFFAOYSA-N -1 1 536.489 5.786 1 0 KKAFMM Cc1ccc(NC(=O)c2nc(C(F)(F)F)[n-]c2-c2ccc(F)cc2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049756000 562674777 /nfs/dbraw/zinc/67/47/77/562674777.db2.gz NPQDMKARJBIVOT-UHFFFAOYSA-N -1 1 536.489 5.786 1 0 KKAFMM CC(C)=CCC/C(C)=C/COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1C/C=C(\C)CCC=C(C)C ZINC000064553403 562708262 /nfs/dbraw/zinc/70/82/62/562708262.db2.gz IECVUJPVVPCJLO-AIPLHGNWSA-N -1 1 526.717 9.472 1 0 KKAFMM O=C(NCc1nn[n-]n1)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066258924 562715103 /nfs/dbraw/zinc/71/51/03/562715103.db2.gz NCKNXZMACSRNIH-UHFFFAOYSA-N -1 1 588.377 5.914 1 0 KKAFMM C[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)cc1 ZINC000072123767 562724970 /nfs/dbraw/zinc/72/49/70/562724970.db2.gz HRWAXAAOUGKTAB-HXUWFJFHSA-N -1 1 644.057 7.735 1 0 KKAFMM C[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)nn2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)cc1 ZINC000072123767 562724971 /nfs/dbraw/zinc/72/49/71/562724971.db2.gz HRWAXAAOUGKTAB-HXUWFJFHSA-N -1 1 644.057 7.735 1 0 KKAFMM O=C1C[C@@H](c2ccccc2)Oc2c(Cc3cc(Cc4ccccc4[O-])ccc3O)cc(Cc3cc(Cc4ccccc4O)ccc3O)c(O)c21 ZINC000072126214 562725298 /nfs/dbraw/zinc/72/52/98/562725298.db2.gz PTAOGUZRPGZTHF-FAIXQHPJSA-N -1 1 664.754 8.284 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000073140900 562733672 /nfs/dbraw/zinc/73/36/72/562733672.db2.gz IIEKUWVRKSPVBD-UHFFFAOYSA-N -1 1 550.833 7.911 1 0 KKAFMM [O-]c1c(Br)ccc2c1-c1ccc(cc1O)CCc1ccc(O)c(c1)Oc1ccc(cc1)CC2 ZINC000073295571 562737644 /nfs/dbraw/zinc/73/76/44/562737644.db2.gz JXWFNXYKDVGZSN-UHFFFAOYSA-N -1 1 503.392 6.909 1 0 KKAFMM COc1ccc(CC[C@@H](c2ccc(O)cc2O)c2cc([C@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2[O-])c(O)c1CC=C(C)C ZINC000082178579 562741739 /nfs/dbraw/zinc/74/17/39/562741739.db2.gz DWQWYHOKGGVRQE-XJDVZLJJSA-N -1 1 680.838 9.080 1 0 KKAFMM N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1OCCc1c[nH]c2ccccc12 ZINC000084669017 562747858 /nfs/dbraw/zinc/74/78/58/562747858.db2.gz XXPYGCLQTMFKKM-ZQAZVOLISA-N -1 1 629.717 5.205 1 0 KKAFMM Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)[O-])cc3C)cc1)C(=O)N2c1ccnc(C)n1 ZINC000084727327 562751356 /nfs/dbraw/zinc/75/13/56/562751356.db2.gz AJOUEHBWWNCZHX-UHFFFAOYSA-N -1 1 576.657 5.170 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](SCc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000095542246 562756612 /nfs/dbraw/zinc/75/66/12/562756612.db2.gz SGCFWYDGTFIUFP-YWQLYGLQSA-N -1 1 755.893 7.994 1 0 KKAFMM Cn1c2ccc(Cl)cc2c(CCCCCC(=O)N2CCC([NH2+]CCCC[C@H](N[C@@H]3CCc4ccccc4N(CC(=O)[O-])C3=O)C(=O)[O-])CC2)c1-c1cccnc1 ZINC000095548931 562759634 /nfs/dbraw/zinc/75/96/34/562759634.db2.gz ZDHKKVWRONHKTM-XDSPJLLDSA-N -1 1 785.386 6.223 1 0 KKAFMM CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2[O-])n3Cc2ccc(=O)[nH]c2)n1 ZINC000095562159 562763604 /nfs/dbraw/zinc/76/36/04/562763604.db2.gz TZRCBBDWUWZJLJ-UHFFFAOYSA-N -1 1 562.630 5.164 1 0 KKAFMM CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@](C)(Cc2nn[n-]n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000095572209 562769313 /nfs/dbraw/zinc/76/93/13/562769313.db2.gz JJARPYJBPOGMTN-YEPCPMPXSA-N -1 1 558.510 5.933 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2cccc4cccnc42)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095577017 562770781 /nfs/dbraw/zinc/77/07/81/562770781.db2.gz UKQQCQIJEYERBR-NROLHNTRSA-N -1 1 641.772 6.592 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccsc2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095577051 562770834 /nfs/dbraw/zinc/77/08/34/562770834.db2.gz AYDSKXAFIPUUOG-ATVBPIPYSA-N -1 1 596.753 6.105 1 0 KKAFMM COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)cn1 ZINC000095578152 562771180 /nfs/dbraw/zinc/77/11/80/562771180.db2.gz DQAFMFQHAFQJCX-WILYRIFRSA-N -1 1 621.738 5.447 1 0 KKAFMM COc1ccc(C(OCC[N@H+]2C[C@@](O)(c3ccc(OC)cc3)C[C@H]2CC(=O)[O-])(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000095597560 562777266 /nfs/dbraw/zinc/77/72/66/562777266.db2.gz FADFTISNLYTMHU-JRYPVQGPSA-N -1 1 627.734 5.466 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095598959 562777680 /nfs/dbraw/zinc/77/76/80/562777680.db2.gz RIWPGCWMYFCJEG-WCPDHXNLSA-N -1 1 734.838 6.466 1 0 KKAFMM COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095600198 562778700 /nfs/dbraw/zinc/77/87/00/562778700.db2.gz VMPKWWBSXOYPIR-OJQFFXEZSA-N -1 1 752.352 5.266 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600705 562779138 /nfs/dbraw/zinc/77/91/38/562779138.db2.gz YKSLXRUXKLNNEB-DWAIMSSFSA-N -1 1 692.319 5.975 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095602020 562779904 /nfs/dbraw/zinc/77/99/04/562779904.db2.gz UNHQPQAZOJFQIT-HONCMWONSA-N -1 1 756.771 5.910 1 0 KKAFMM O=C(NC[C@@H]1C[C@@H](Oc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000095614321 562786533 /nfs/dbraw/zinc/78/65/33/562786533.db2.gz IXWOZWSRUIASSZ-HPUMGSKDSA-N -1 1 741.866 8.145 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(N(C)[C@H]4CCOC4)nc32)c1 ZINC000096175733 562791906 /nfs/dbraw/zinc/79/19/06/562791906.db2.gz IXCBDRFKZLQUCE-QFIPXVFZSA-N -1 1 633.775 5.232 1 0 KKAFMM CC(C)c1noc(-c2cc(Cl)nc(Oc3cccc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1 ZINC000096271580 562793819 /nfs/dbraw/zinc/79/38/19/562793819.db2.gz XMEYRMWCLMWUFX-UHFFFAOYSA-N -1 1 505.383 6.155 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5ccc(-c6ccccc6)cc5)cc4[nH]3)cc2)CC1 ZINC000096273603 562794592 /nfs/dbraw/zinc/79/45/92/562794592.db2.gz HOOBTXRTWSGPQP-UHFFFAOYSA-N -1 1 529.640 7.898 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5nc(-c6ccccc6C(F)(F)F)oc5C(F)(F)F)cc4[nH]3)cc2)CC1 ZINC000096273601 562794618 /nfs/dbraw/zinc/79/46/18/562794618.db2.gz VISLLGQHEHMGGM-UHFFFAOYSA-N -1 1 656.583 8.923 1 0 KKAFMM C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2[C@](C)(I)[C@H]2Oc3[nH]cc(-c4ccc([O-])c(I)c4)c(=O)c3C(=O)[C@@H]12 ZINC000096910185 562799882 /nfs/dbraw/zinc/79/98/82/562799882.db2.gz VUKOWBDRNRSLFR-UJYXHFHISA-N -1 1 685.340 6.776 1 0 KKAFMM O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)c1)Nc1cccc(C(F)(F)F)c1 ZINC000096939211 562804704 /nfs/dbraw/zinc/80/47/04/562804704.db2.gz HMZVXEPIWCERKW-UHFFFAOYSA-N -1 1 549.940 7.623 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@@H](c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100909354 562808521 /nfs/dbraw/zinc/80/85/21/562808521.db2.gz BFWDTFXPCUQCAN-GDLZYMKVSA-N -1 1 536.665 6.684 1 0 KKAFMM CN1C(c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCOCC3)cc2)=C(C2CCCCC2)[C@H]2SC(C(=O)[O-])=C[C@H]21 ZINC000101112244 562809275 /nfs/dbraw/zinc/80/92/75/562809275.db2.gz HYOXASZMNNXLAB-SJHOIFEDSA-N -1 1 615.796 5.918 1 0 KKAFMM CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)C1c1nc2cc(S(=O)(=O)[N-]c3ccccc3)ccc2n1C ZINC000101292333 562810268 /nfs/dbraw/zinc/81/02/68/562810268.db2.gz IWCDCVCMOAUMEW-AREMUKBSSA-N -1 1 565.486 6.324 1 0 KKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1Cl)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1Cl)C1C(=O)NC(=S)N=C31 ZINC000103130384 562814399 /nfs/dbraw/zinc/81/43/99/562814399.db2.gz UBTFKYLPQIAPDQ-VXKWHMMOSA-N -1 1 605.532 6.849 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@H](c1c2cc(C)ccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103154653 562814540 /nfs/dbraw/zinc/81/45/40/562814540.db2.gz WOPRZOMOSSUCCL-QCENPCRXSA-N -1 1 543.070 8.199 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@@H](c1c2cc(C)ccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103154651 562814544 /nfs/dbraw/zinc/81/45/44/562814544.db2.gz WOPRZOMOSSUCCL-IZEXYCQBSA-N -1 1 543.070 8.199 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(C)ccc2[nH]c1-c1ccccc1 ZINC000103154672 562814570 /nfs/dbraw/zinc/81/45/70/562814570.db2.gz SPUKSKIBIOTREC-IZEXYCQBSA-N -1 1 508.625 7.545 1 0 KKAFMM Cc1cc2c(c(Oc3cc([N-]S(=O)(=O)c4ccc(Cl)cc4)ccc3Cl)n1)C(=O)N(C(C)C)C2=O ZINC000103236908 562818914 /nfs/dbraw/zinc/81/89/14/562818914.db2.gz PWBRLDPIRDUGRG-UHFFFAOYSA-N -1 1 520.394 5.294 1 0 KKAFMM Cc1cccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c1 ZINC000103238887 562819229 /nfs/dbraw/zinc/81/92/29/562819229.db2.gz UCYRDIDDQQLXJK-NRFANRHFSA-N -1 1 578.600 5.491 1 0 KKAFMM Cc1ccc(C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1 ZINC000103238893 562819231 /nfs/dbraw/zinc/81/92/31/562819231.db2.gz LSLMNJRTAAXMPC-NRFANRHFSA-N -1 1 578.600 5.491 1 0 KKAFMM CCCCc1cc(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2c1 ZINC000103274756 562823171 /nfs/dbraw/zinc/82/31/71/562823171.db2.gz MMPORBXUMAIIOX-FBMGVBCBSA-N -1 1 600.693 6.486 1 0 KKAFMM O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C[P@@](=O)([O-])O)cc1 ZINC000103300745 562824956 /nfs/dbraw/zinc/82/49/56/562824956.db2.gz CIRONZYDBTVXBI-UHFFFAOYSA-N -1 1 555.611 8.051 1 0 KKAFMM CO[C@H]1c2cc3nc(-c4c(N[C@@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)[n-]c3cc2C(=O)N1c1cccnc1 ZINC000113834226 562826866 /nfs/dbraw/zinc/82/68/66/562826866.db2.gz MSDSJOCXJMWGST-YBKRRLQSSA-N -1 1 578.526 5.218 1 0 KKAFMM CO[C@H]1c2cc3[n-]c(-c4c(N[C@@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc3cc2C(=O)N1c1cccnc1 ZINC000113834226 562826867 /nfs/dbraw/zinc/82/68/67/562826867.db2.gz MSDSJOCXJMWGST-YBKRRLQSSA-N -1 1 578.526 5.218 1 0 KKAFMM CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c([O-])c(Cl)c5)cc43)cc2)CC1 ZINC000114039890 562827426 /nfs/dbraw/zinc/82/74/26/562827426.db2.gz VWKCIBYHACMCBZ-UHFFFAOYSA-N -1 1 561.513 6.998 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N(C)C(C)(C)C1=O ZINC000114058346 562827450 /nfs/dbraw/zinc/82/74/50/562827450.db2.gz VCQICRASEKZXNI-UHFFFAOYSA-N -1 1 540.545 5.735 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](CC)(c2ccc(OC)cc2)C1=O ZINC000114059466 562827465 /nfs/dbraw/zinc/82/74/65/562827465.db2.gz KBGHXGLDIMTDET-NDEPHWFRSA-N -1 1 632.642 6.929 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000114059706 562827495 /nfs/dbraw/zinc/82/74/95/562827495.db2.gz UEWFCKBEUKEKMB-LJAQVGFWSA-N -1 1 622.606 7.245 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4c(Cl)n(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000114356499 562828162 /nfs/dbraw/zinc/82/81/62/562828162.db2.gz NINLVVMCYZIRSA-UHFFFAOYSA-N -1 1 596.993 6.300 1 0 KKAFMM CC(C)C[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000140246884 562832997 /nfs/dbraw/zinc/83/29/97/562832997.db2.gz LEUFFUTXGPDLGG-LOBGPBDSSA-N -1 1 624.617 6.788 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)ccc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 ZINC000144557212 562836431 /nfs/dbraw/zinc/83/64/31/562836431.db2.gz WEIZEDLUPKYHNK-UHFFFAOYSA-N -1 1 564.482 6.479 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2ccc(F)cc2F)n1 ZINC000144600726 562836433 /nfs/dbraw/zinc/83/64/33/562836433.db2.gz DTVGHGKYGKYVNW-UHFFFAOYSA-N -1 1 524.568 5.273 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2ccc(F)cc2)=NC12CCC(C(C)(C)C)CC2 ZINC000147373200 562839315 /nfs/dbraw/zinc/83/93/15/562839315.db2.gz SDNURFLZOHLGIZ-YUDZBJCPSA-N -1 1 601.771 6.400 1 0 KKAFMM CCO[N-]S(=O)(=O)c1cnn2c1ncc(C(=O)N1CCC(c3ccc(F)cc3)CC1)c2Nc1cc(Cl)ccc1Cl ZINC000149312753 562842623 /nfs/dbraw/zinc/84/26/23/562842623.db2.gz USOBSOGQAXLKNX-UHFFFAOYSA-N -1 1 607.495 5.168 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)N(c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1OC(C)=O ZINC000150522824 562843578 /nfs/dbraw/zinc/84/35/78/562843578.db2.gz HDYJMZDCQWRYMG-FYWRMAATSA-N -1 1 680.579 7.076 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000150528495 562843786 /nfs/dbraw/zinc/84/37/86/562843786.db2.gz ZBHBZWFPHQGETO-FMALNZMYSA-N -1 1 722.326 5.257 1 0 KKAFMM COCCn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000150545463 562844402 /nfs/dbraw/zinc/84/44/02/562844402.db2.gz VLCPCAJSPKNMJN-MKCFTUBBSA-N -1 1 621.407 5.341 1 0 KKAFMM COCCn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000150545463 562844403 /nfs/dbraw/zinc/84/44/03/562844403.db2.gz VLCPCAJSPKNMJN-MKCFTUBBSA-N -1 1 621.407 5.341 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C\CN1C(=O)N[C@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000163886699 562849446 /nfs/dbraw/zinc/84/94/46/562849446.db2.gz SBBYIMLVDJCKGK-KGHMLBKISA-N -1 1 644.653 7.093 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000164581816 562849651 /nfs/dbraw/zinc/84/96/51/562849651.db2.gz AGGRXWJTRGYHGV-SSEXGKCCSA-N -1 1 652.632 7.541 1 0 KKAFMM CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(Cc2nn[n-]n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000169307801 562853948 /nfs/dbraw/zinc/85/39/48/562853948.db2.gz KENRSCUSWCVFPT-ZJTSJXPUSA-N -1 1 592.593 5.805 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2cc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169323479 562857048 /nfs/dbraw/zinc/85/70/48/562857048.db2.gz YTHPUWALQJSMLR-UHFFFAOYSA-N -1 1 516.644 5.963 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2-c2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169323486 562857079 /nfs/dbraw/zinc/85/70/79/562857079.db2.gz LEBOPAXREPOUAY-UHFFFAOYSA-N -1 1 585.534 7.270 1 0 KKAFMM Cc1ccc(NC(=O)CSc2nc3ccc([N-]S(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3s2)cc1 ZINC000169326372 562857796 /nfs/dbraw/zinc/85/77/96/562857796.db2.gz RIBVCXFEFWPQHG-UHFFFAOYSA-N -1 1 553.609 6.035 1 0 KKAFMM CCC[C@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000169329356 562858528 /nfs/dbraw/zinc/85/85/28/562858528.db2.gz RGOMHIMTPXBDPH-PGRDOPGGSA-N -1 1 529.996 5.306 1 0 KKAFMM Cc1c(C)c2c(c(C)c1CCCCCCNC(=O)OCc1ccccc1)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000169331810 562859049 /nfs/dbraw/zinc/85/90/49/562859049.db2.gz FVLRZXZIOCHORS-RSMKXLQPSA-N -1 1 656.845 8.128 1 0 KKAFMM CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(NC(=O)c3ccccc3)c2)c1 ZINC000169348971 562862406 /nfs/dbraw/zinc/86/24/06/562862406.db2.gz LTWQGWBLXZRXNG-JOCHJYFZSA-N -1 1 584.698 5.829 1 0 KKAFMM CC(/C=C/CCCC/C=C/c1oc(=O)c(C)c([O-])c1C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)CCc1ccccc1 ZINC000169349357 562862497 /nfs/dbraw/zinc/86/24/97/562862497.db2.gz GPQHHXQFVXQFFW-GOPITLRDSA-N -1 1 504.711 7.860 1 0 KKAFMM CC(C)(C)c1nc(-c2cc(Cl)cc([N-]S(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)[nH]1 ZINC000169694678 562865553 /nfs/dbraw/zinc/86/55/53/562865553.db2.gz BTCXJAYHFAUMCE-UHFFFAOYSA-N -1 1 536.967 5.285 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1C1CCCCC1)c1ccc(Br)cc1 ZINC000169694852 562865668 /nfs/dbraw/zinc/86/56/68/562865668.db2.gz LGLKQEOSBZQPJD-PKTZIBPZSA-N -1 1 507.384 5.468 1 0 KKAFMM O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H](C2CCCCC2)C1=C([O-])c1ccc(OC(F)(F)F)cc1 ZINC000169694869 562865687 /nfs/dbraw/zinc/86/56/87/562865687.db2.gz AEJNJJVEZMZWMV-GOTSBHOMSA-N -1 1 512.484 5.604 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1C1CCCCC1)c1ccc(OC(F)(F)F)cc1 ZINC000169694869 562865688 /nfs/dbraw/zinc/86/56/88/562865688.db2.gz AEJNJJVEZMZWMV-GOTSBHOMSA-N -1 1 512.484 5.604 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695853 562865878 /nfs/dbraw/zinc/86/58/78/562865878.db2.gz HDZGIVMLLWKRII-DNQXCXABSA-N -1 1 515.553 6.511 1 0 KKAFMM COc1ccc(-c2nn(C(C)(C)C)cc2CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(F)c1 ZINC000169702629 562868463 /nfs/dbraw/zinc/86/84/63/562868463.db2.gz XIAHEXKKAQISOC-UHFFFAOYSA-N -1 1 536.604 5.142 1 0 KKAFMM COc1ccc(-c2nn(C(C)(C)C)cc2CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)cc1 ZINC000169702624 562868471 /nfs/dbraw/zinc/86/84/71/562868471.db2.gz MVOYDBAHEKOQPE-UHFFFAOYSA-N -1 1 518.614 5.003 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000202319127 562873713 /nfs/dbraw/zinc/87/37/13/562873713.db2.gz CVSWEPVMLGFMRM-MHZLTWQESA-N -1 1 525.992 5.888 1 0 KKAFMM CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c([O-])c(Cl)c5)cc43)cn2)CC1 ZINC000219342804 562878071 /nfs/dbraw/zinc/87/80/71/562878071.db2.gz NEABEJVOTNZIML-UHFFFAOYSA-N -1 1 546.046 5.879 1 0 KKAFMM O=C1CS[C@@H](c2ccncc2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299832206 562885794 /nfs/dbraw/zinc/88/57/94/562885794.db2.gz SNTYVBIXAYIDNU-QFIPXVFZSA-N -1 1 529.478 5.887 1 0 KKAFMM CC(/C=C/CCCC/C=C/c1oc(=O)c(C)c([O-])c1C)=C\C=C\[C@H](C)[C@@H](O)[C@H](C)CCc1ccccc1 ZINC000299855836 562891793 /nfs/dbraw/zinc/89/17/93/562891793.db2.gz GPQHHXQFVXQFFW-UWBSBKHSSA-N -1 1 504.711 7.860 1 0 KKAFMM O=c1cc(OCCCCN=c2[nH]c3ccc(C(F)(F)F)cc3s2)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000473155022 562902329 /nfs/dbraw/zinc/90/23/29/562902329.db2.gz OCYYYXGOWSJYFM-UHFFFAOYSA-N -1 1 526.536 6.487 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1[O-] ZINC000653661719 562905869 /nfs/dbraw/zinc/90/58/69/562905869.db2.gz AYFZHEZEOZYSCU-MUUNZHRXSA-N -1 1 620.678 5.617 1 0 KKAFMM CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)c([O-])cc2O)cc1 ZINC000653664722 562905962 /nfs/dbraw/zinc/90/59/62/562905962.db2.gz ZJFQQXZHHGCSQD-UHFFFAOYSA-N -1 1 586.570 6.179 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CC(F)(F)C2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653671251 562906150 /nfs/dbraw/zinc/90/61/50/562906150.db2.gz ZXNDROWPNSGMLM-UHFFFAOYSA-N -1 1 571.627 5.016 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653706049 562907803 /nfs/dbraw/zinc/90/78/03/562907803.db2.gz WXSGYQCPUMNSNE-VIZCGCQYSA-N -1 1 564.587 5.418 1 0 KKAFMM CC(C)=CCCC(c1n[n-]c(=O)o1)=C1[C@@H]2C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@]3(C)[C@@]2(C)C[C@@H]1OC(C)=O ZINC000653720621 562908737 /nfs/dbraw/zinc/90/87/37/562908737.db2.gz YCSQAOOUGQNJEU-NZEIRVQTSA-N -1 1 556.744 5.827 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)[C@@H]3CCCO3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653752876 562910788 /nfs/dbraw/zinc/91/07/88/562910788.db2.gz IJSPCNWONYJWPQ-MHZLTWQESA-N -1 1 573.049 5.159 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653756216 562911004 /nfs/dbraw/zinc/91/10/04/562911004.db2.gz NEXLZTATSAIBTR-UHFFFAOYSA-N -1 1 580.666 5.189 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CCC[C@H]3C(F)(F)F)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653757320 562911033 /nfs/dbraw/zinc/91/10/33/562911033.db2.gz AEJYHTHOIUJQFV-MHZLTWQESA-N -1 1 597.037 6.890 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653764964 562911582 /nfs/dbraw/zinc/91/15/82/562911582.db2.gz BOULTMQWZLESQG-UHFFFAOYSA-N -1 1 594.640 5.130 1 0 KKAFMM CCOc1ccc2nc(-c3ccc(N(Cc4ccsc4)C(=O)c4ccc(O)cc4[O-])cc3)c(C)cc2c1 ZINC000653768967 562911756 /nfs/dbraw/zinc/91/17/56/562911756.db2.gz MKABIYZUSXZYAJ-UHFFFAOYSA-N -1 1 510.615 6.929 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653773247 562911823 /nfs/dbraw/zinc/91/18/23/562911823.db2.gz KNFNMFRIDTZZML-UHFFFAOYSA-N -1 1 614.710 5.717 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3cccc(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653773247 562911824 /nfs/dbraw/zinc/91/18/24/562911824.db2.gz KNFNMFRIDTZZML-UHFFFAOYSA-N -1 1 614.710 5.717 1 0 KKAFMM [O-]c1c(Br)c2ccc1-c1c(O)ccc(Br)c1CCc1ccc(cc1)Oc1cc(ccc1O)CC2 ZINC000653866653 562916235 /nfs/dbraw/zinc/91/62/35/562916235.db2.gz VINWEMQMTZFZMR-UHFFFAOYSA-N -1 1 582.288 7.672 1 0 KKAFMM CN1CCC2(CC(S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc(F)c4Cl)c3[O-])C2)CC1 ZINC000653899275 562917450 /nfs/dbraw/zinc/91/74/50/562917450.db2.gz ILOZUPRCTXGTMD-UHFFFAOYSA-N -1 1 516.422 5.130 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c[nH]2)[C@H](O)C1 ZINC000085492396 565127344 /nfs/dbraw/zinc/12/73/44/565127344.db2.gz BGJNRQMCQKVRGZ-WPQOGOELSA-N -1 1 698.969 7.913 1 0 biogenic,in-vitro KKAFMM Cc1c2c(cc3c1[C@H]1C=C(C)C[C@@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@@H]14)oc1cc(CO)cc(O)c12 ZINC000100772802 571816521 /nfs/dbraw/zinc/81/65/21/571816521.db2.gz XVQCWVVYGNETPD-UFVVPPOHSA-N -1 1 568.578 5.321 1 0 endogenous,in-man KKAFMM CC[C@@H](C)CCCCC[C@@H](C)CCCCCC[C@@H](C)O[C@@H]1C(=O)c2c(O)cc([O-])cc2O[C@H]1c1ccc(O)cc1 ZINC000095913772 291943788 /nfs/dbraw/zinc/94/37/88/291943788.db2.gz ILVMIKCIKCNGTE-ZUFQOYGOSA-N -1 1 554.768 8.867 1 0 biogenic,in-vitro KKAFMM COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000005838154 291980393 /nfs/dbraw/zinc/98/03/93/291980393.db2.gz RCENZFSDCKZBLJ-RYNFHTSCSA-N -1 1 584.577 5.395 1 0 biogenic,in-vitro KKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)cc2c(Cl)n[nH]c21 ZINC000003819680 561683150 /nfs/dbraw/zinc/68/31/50/561683150.db2.gz KMRSSRLEQPRRBB-UHFFFAOYSA-N -1 1 507.418 6.545 1 0 KKAFMM O=C([O-])c1ccc(S(=O)(=O)Nc2cccc([C@@H](c3c(=O)oc4c(c3O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761660 561727883 /nfs/dbraw/zinc/72/78/83/561727883.db2.gz AQDZSPFFMWBAMX-DEOSSOPVSA-N -1 1 523.607 5.045 1 0 KKAFMM CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1OC(=O)c1cccnc1 ZINC000013835878 561734322 /nfs/dbraw/zinc/73/43/22/561734322.db2.gz QQQXENWXTFGDFE-GBAPYKCMSA-N -1 1 510.030 6.467 1 0 KKAFMM CC(C)[C@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943451 561741707 /nfs/dbraw/zinc/74/17/07/561741707.db2.gz LKWOENQGRXKRQP-AREMUKBSSA-N -1 1 532.662 6.141 1 0 KKAFMM O=C1N(Cc2ccc(CO)cc2)[C@@H](Cc2ccccc2)[P@@](=O)([O-])[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 ZINC000014294184 561739376 /nfs/dbraw/zinc/73/93/76/561739376.db2.gz QBVMMOUPVGHZQI-MEKGRNQZSA-N -1 1 570.626 5.517 1 0 KKAFMM COc1ccc([C@H](Cc2c(C)cncc2C)c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1OC1CCCC1 ZINC000026258241 561775090 /nfs/dbraw/zinc/77/50/90/561775090.db2.gz JKCZYJPBEUJZFZ-RUZDIDTESA-N -1 1 567.570 7.715 1 0 KKAFMM COc1ccc([C@H](CCN2CCN(c3ccccc3OC)CC2)Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)cc1 ZINC000026746874 561818949 /nfs/dbraw/zinc/81/89/49/561818949.db2.gz SWSPNKVLDQNLHI-UMSFTDKQSA-N -1 1 653.776 6.532 1 0 KKAFMM CC(C)OCCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](c2ccccc2)C(C)(C)C)cc1 ZINC000027195867 561844206 /nfs/dbraw/zinc/84/42/06/561844206.db2.gz UNUUFLTUZOLRDF-OJSALCDSSA-N -1 1 616.755 5.964 1 0 KKAFMM CCc1cc(CC)c(NC(=O)CN2C[C@H](c3ccc4c(c3)OCO4)[C@@H](C(=O)[O-])[C@@H]2c2ccc(OC)cc2)c(CC)c1 ZINC000027190258 561843398 /nfs/dbraw/zinc/84/33/98/561843398.db2.gz BYIKTFONIZDLEI-FUKIBTTHSA-N -1 1 558.675 5.591 1 0 KKAFMM COCCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@H](c2ccccc2)C(C)(C)C)cc1 ZINC000027194884 561844053 /nfs/dbraw/zinc/84/40/53/561844053.db2.gz WOQBGOSNHKHPRH-KLWPZSMLSA-N -1 1 588.701 5.185 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cccc2C(C)C)cc1 ZINC000027201782 561845208 /nfs/dbraw/zinc/84/52/08/561845208.db2.gz FFXSFOBUYYTLRH-MLWJCNIFSA-N -1 1 530.621 5.336 1 0 KKAFMM Cn1ccnc1S(=O)(=O)[N-]c1cccc([C@@H](c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1 ZINC000027320416 561852592 /nfs/dbraw/zinc/85/25/92/561852592.db2.gz XDASXYHIYMOGQE-VWLOTQADSA-N -1 1 523.655 5.105 1 0 KKAFMM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CC[N-]C(=O)C(F)(F)F)c1ccccc1 ZINC000027548382 561867525 /nfs/dbraw/zinc/86/75/25/561867525.db2.gz WMOBXDNVCGRSLN-RPWKACTMSA-N -1 1 681.756 5.062 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)C[P@](=O)([O-])CNCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230302 561908991 /nfs/dbraw/zinc/90/89/91/561908991.db2.gz IOVJYYHXSIOAJG-YTMVLYRLSA-N -1 1 549.652 5.423 1 0 KKAFMM Cc1cc([C@@]2(c3ccccc3)C(=O)Nc3ccccc32)c([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1O ZINC000028462736 561925604 /nfs/dbraw/zinc/92/56/04/561925604.db2.gz WRLKKMPUOFJCON-XIFFEERXSA-N -1 1 546.648 6.455 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NC4CC4)nc3)c2n1C ZINC000028710608 561951465 /nfs/dbraw/zinc/95/14/65/561951465.db2.gz QAOFABBNZKDTBC-UHFFFAOYSA-N -1 1 604.733 5.330 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@](=O)([O-])O ZINC000028757162 561956696 /nfs/dbraw/zinc/95/66/96/561956696.db2.gz IXMCQKQMOVPLAE-BADSBEHOSA-N -1 1 505.592 5.243 1 0 KKAFMM COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000029062089 561995873 /nfs/dbraw/zinc/99/58/73/561995873.db2.gz DDOZMWFAUFLURA-UHFFFAOYSA-N -1 1 603.494 6.067 1 0 KKAFMM O=C1CN2CCCC[C@@H]2c2c1c1ccccc1n2CCC[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000029217958 562006853 /nfs/dbraw/zinc/00/68/53/562006853.db2.gz AWQIKMMHJLVARE-MRXNPFEDSA-N -1 1 512.484 5.102 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccccc2)CC1 ZINC000029337183 562014530 /nfs/dbraw/zinc/01/45/30/562014530.db2.gz VYPJGBAYTHJGLI-MGBGTMOVSA-N -1 1 623.750 6.524 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c3)C2)cc1OC1CCCC1 ZINC000034820614 562043618 /nfs/dbraw/zinc/04/36/18/562043618.db2.gz IZCGDVDJZYAGRH-FQEVSTJZSA-N -1 1 524.614 5.477 1 0 KKAFMM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088604 562046440 /nfs/dbraw/zinc/04/64/40/562046440.db2.gz AWCLHLGSQOIWDA-IZLXSDGUSA-N -1 1 621.140 5.036 1 0 KKAFMM CC(C)=CCC/C(C)=C/Cc1c([O-])c2c(=O)c3c(oc2c2c1OC(C)(C)C=C2)-c1c2c(c(O)cc1O)OC(C)(C)[C@@H]2C3 ZINC000042803156 562088144 /nfs/dbraw/zinc/08/81/44/562088144.db2.gz UJHMTIUPFDVYQA-OJHVLRHSSA-N -1 1 570.682 7.807 1 0 KKAFMM COc1ccc(-c2cc(=O)c3cc(O)c(-c4c(=O)c5c([O-])cc(OC)cc5oc4-c4ccc(O)cc4)c(OC)c3o2)cc1 ZINC000095918757 560054474 /nfs/dbraw/zinc/05/44/74/560054474.db2.gz OMSCDSVGCQUALL-UHFFFAOYSA-N -1 1 580.545 6.043 1 0 biogenic,in-vitro KKAFMM COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2[C@H]2C(=O)c3c(O)cc([O-])cc3O[C@@H]2c2ccc(O)cc2)cc1 ZINC000095910064 560059158 /nfs/dbraw/zinc/05/91/58/560059158.db2.gz BFPJOJFVZXWMSM-JEOYYCIPSA-N -1 1 570.550 5.092 1 0 biogenic,in-vitro KKAFMM O=C([O-])CCCCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1 ZINC000043065620 562645378 /nfs/dbraw/zinc/64/53/78/562645378.db2.gz MUVZBOJFQKTBTP-RVDMUPIBSA-N -1 1 550.102 7.675 1 0 KKAFMM Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCc3nn[n-]n3)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 ZINC000043174814 562646614 /nfs/dbraw/zinc/64/66/14/562646614.db2.gz ZQTIEFGJUPAYBC-SANMLTNESA-N -1 1 565.640 7.174 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC/C=C/c1ccccc1)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000043524440 562649056 /nfs/dbraw/zinc/64/90/56/562649056.db2.gz RVKMYQJUHQQVNG-PEHXEDNFSA-N -1 1 555.696 7.191 1 0 KKAFMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC[C@]1(C)CCc2c(C)c(OCC=C(C)C)c(C)c(C)c2O1 ZINC000043532410 562649306 /nfs/dbraw/zinc/64/93/06/562649306.db2.gz XREAOSPRSJIUMX-JGUAVLEPSA-N -1 1 551.705 6.842 1 0 KKAFMM O=S(=O)([N-]c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccccc1 ZINC000049089100 562664371 /nfs/dbraw/zinc/66/43/71/562664371.db2.gz VJOBZFNFYPDFML-UHFFFAOYSA-N -1 1 511.500 6.651 1 0 KKAFMM CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2Cl)N[C@H](c2ccc(Cl)cc2Cl)C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O ZINC000049695578 562670798 /nfs/dbraw/zinc/67/07/98/562670798.db2.gz RXTAWFIHQFCVAI-OUMDNPPYSA-N -1 1 635.780 6.937 1 0 KKAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)C=Cc2ccc(Br)cc2)ccc1O ZINC000049757064 562675521 /nfs/dbraw/zinc/67/55/21/562675521.db2.gz QUAHYMIICWUAJI-RFPNDDIHSA-N -1 1 691.483 5.390 1 0 KKAFMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)C=Cc2ccc(Cl)cc2)ccc1O ZINC000049757275 562675817 /nfs/dbraw/zinc/67/58/17/562675817.db2.gz NIYHQUIWIATXSH-RFPNDDIHSA-N -1 1 647.032 5.280 1 0 KKAFMM COC(=O)c1ccc(NS(=O)(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc1 ZINC000049850773 562688756 /nfs/dbraw/zinc/68/87/56/562688756.db2.gz IODWMGFZRBFXMN-VSGBNLITSA-N -1 1 670.731 5.788 1 0 KKAFMM C[C@@H]1CCCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049889376 562692043 /nfs/dbraw/zinc/69/20/43/562692043.db2.gz UQPGEMRGMILDTH-GDLZYMKVSA-N -1 1 714.328 7.588 1 0 KKAFMM CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000053230198 562696698 /nfs/dbraw/zinc/69/66/98/562696698.db2.gz YTCAJFHLKWZALU-LJAQVGFWSA-N -1 1 561.723 5.609 1 0 KKAFMM C[C@](Cc1ccc(Oc2cc(N3CCN(Cc4cccc5ccccc54)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)[O-] ZINC000056948324 562697903 /nfs/dbraw/zinc/69/79/03/562697903.db2.gz RQJLZUFGGONNPD-PGUFJCEWSA-N -1 1 589.696 5.791 1 0 KKAFMM COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCC[C@H]2C1 ZINC000058621719 562701102 /nfs/dbraw/zinc/70/11/02/562701102.db2.gz XGBXESVSCSHHQI-IBGZPJMESA-N -1 1 506.093 5.347 1 0 KKAFMM C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CC[C@H](CCCC1=CC(=O)N(CCc2cnc[nH]2)C1=O)COS(=O)(=O)[O-] ZINC000059151573 562701770 /nfs/dbraw/zinc/70/17/70/562701770.db2.gz KYSKWYJBCHWKSD-WNKWKMONSA-N -1 1 575.772 5.432 1 0 KKAFMM O=C1[N-]C(=O)/C(=C(/C=Cc2c3cc(Cl)ccc3[nH]c2-c2ccccc2)c2ccc(Cl)cc2)C(=O)N1 ZINC000064503338 562705996 /nfs/dbraw/zinc/70/59/96/562705996.db2.gz AQPZTJRTKUTBNF-VAWYXSNFSA-N -1 1 502.357 6.815 1 0 KKAFMM O=C1[N-]C(=O)/C(=C(\C=Cc2c3cc(Cl)ccc3[nH]c2-c2ccccc2)c2ccc(Cl)cc2)C(=O)N1 ZINC000064503338 562705997 /nfs/dbraw/zinc/70/59/97/562705997.db2.gz AQPZTJRTKUTBNF-VAWYXSNFSA-N -1 1 502.357 6.815 1 0 KKAFMM CC(C)=CCC/C(C)=C/COc1cc([O-])c2c(=O)c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc(O)cc3)oc2c1 ZINC000064504086 562706134 /nfs/dbraw/zinc/70/61/34/562706134.db2.gz PGWZSRXDPLOEDZ-RPCRKUJJSA-N -1 1 558.715 9.014 1 0 KKAFMM CC(C)=CCC/C(C)=C/COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1OC/C=C(\C)CCC=C(C)C ZINC000071280882 562716592 /nfs/dbraw/zinc/71/65/92/562716592.db2.gz HUJHLPJSELMVRD-BFNWXZRRSA-N -1 1 542.716 9.309 1 0 KKAFMM C[C@H](CCC(=O)OCc1cn(CC(=O)c2ccc([O-])cc2)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000072135801 562727587 /nfs/dbraw/zinc/72/75/87/562727587.db2.gz HYJWCUSVAZNZOW-VEYYMIMFSA-N -1 1 607.792 5.317 3 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000073139122 562733468 /nfs/dbraw/zinc/73/34/68/562733468.db2.gz LYBMXFWAIVMRTJ-UHFFFAOYSA-N -1 1 584.385 8.277 1 0 KKAFMM COc1cc(-c2ccnc(Nc3cc([N-]S(=O)(=O)c4ccc(-c5ccccc5)cc4)ccc3C)n2)cc(OC)c1OC ZINC000073166413 562734516 /nfs/dbraw/zinc/73/45/16/562734516.db2.gz NSEADGRYBATCNQ-UHFFFAOYSA-N -1 1 582.682 6.689 1 0 KKAFMM COc1ccc(CC[C@@H](c2ccc(O)cc2O)c2cc([C@@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2[O-])c(O)c1CC=C(C)C ZINC000082178451 562741701 /nfs/dbraw/zinc/74/17/01/562741701.db2.gz DWQWYHOKGGVRQE-YLZGDECLSA-N -1 1 680.838 9.080 1 0 KKAFMM O=C([O-])c1c(-c2c[nH]nn2)sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc43)cc(=O)n21 ZINC000084652366 562746469 /nfs/dbraw/zinc/74/64/69/562746469.db2.gz VLJWSYXXIBOFDV-UHFFFAOYSA-N -1 1 546.530 6.274 1 0 KKAFMM Nc1nc(-c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2[O-])cc(-c2cccc3ccccc32)n1 ZINC000084671837 562748676 /nfs/dbraw/zinc/74/86/76/562748676.db2.gz FWPJDSIQRFCWPY-UHFFFAOYSA-N -1 1 579.458 6.233 1 0 KKAFMM CC[C@@H](c1cc(I)c([O-])c(I)c1)[C@@H](CC)c1cc(I)c(O)c(I)c1 ZINC000095535850 562753854 /nfs/dbraw/zinc/75/38/54/562753854.db2.gz HOKKKDLMPLLHOL-RYUDHWBXSA-N -1 1 773.956 7.204 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(C)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000095536709 562754060 /nfs/dbraw/zinc/75/40/60/562754060.db2.gz DRQHEEXWOUGFAE-WGYIJZORSA-N -1 1 774.779 6.405 1 0 KKAFMM CCCCCC(=O)N(CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000095540421 562755725 /nfs/dbraw/zinc/75/57/25/562755725.db2.gz AONDRVNUVMJTSO-UHFFFAOYSA-N -1 1 819.981 5.166 1 0 KKAFMM COc1c(Br)cc([C@H](O)C2=C(c3ccc([O-])c(Br)c3)/C(=C/c3ccc(O)c(Br)c3)OC2=O)cc1Br ZINC000095562106 562763582 /nfs/dbraw/zinc/76/35/82/562763582.db2.gz YPRPNGIQHRPLSH-QVARGSHZSA-N -1 1 732.013 7.242 1 0 KKAFMM CCc1cc(-c2ccc(C(F)(F)F)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N4CCCC4)ccc2[O-])n3Cc2c[nH]c(=O)c(C)c2)n1 ZINC000095562488 562763716 /nfs/dbraw/zinc/76/37/16/562763716.db2.gz ZWMIQSOCDYLOJO-UHFFFAOYSA-N -1 1 656.665 6.717 1 0 KKAFMM Cc1cc(S(=O)(=O)[N-]c2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](C[NH+](C)C)C(=O)[O-])c(C)c3)c2)c(C)cc1Cl ZINC000095572198 562769343 /nfs/dbraw/zinc/76/93/43/562769343.db2.gz NWPZMKFVNMUTAR-VWLOTQADSA-N -1 1 572.127 5.128 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(Cl)ccc3[O-])[C@@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 ZINC000095573185 562769629 /nfs/dbraw/zinc/76/96/29/562769629.db2.gz QKMDYRSUPSKEDX-MUUNZHRXSA-N -1 1 512.993 6.625 1 0 KKAFMM COc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)n1 ZINC000095574435 562769955 /nfs/dbraw/zinc/76/99/55/562769955.db2.gz ZUUHNGXKYJCJIQ-ZYUWMNDKSA-N -1 1 621.738 5.447 1 0 KKAFMM COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc([N-]S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC ZINC000095574968 562770121 /nfs/dbraw/zinc/77/01/21/562770121.db2.gz AKBDWYUXOMPCLP-QHCPKHFHSA-N -1 1 547.555 5.221 1 0 KKAFMM Cc1cc(S(=O)(=O)[N-]c2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](CC[NH+](C)C)C(=O)[O-])c(C)c3)c2)c(C)cc1Cl ZINC000095576525 562770657 /nfs/dbraw/zinc/77/06/57/562770657.db2.gz LDWAKTDSZSERFS-SANMLTNESA-N -1 1 586.154 5.518 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 ZINC000095580667 562771874 /nfs/dbraw/zinc/77/18/74/562771874.db2.gz WWTIFAVLCKMGHB-MUUNZHRXSA-N -1 1 604.444 6.576 1 0 KKAFMM CC(C)c1nc(-c2cccc([N-]S(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NC3CC3)n2)s1 ZINC000095589714 562775029 /nfs/dbraw/zinc/77/50/29/562775029.db2.gz HMOHUMQEXZVTBB-UHFFFAOYSA-N -1 1 509.632 5.905 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600222 562778692 /nfs/dbraw/zinc/77/86/92/562778692.db2.gz SSJOUEQPGSKUQN-OEDABOJWSA-N -1 1 769.283 7.119 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095604814 562781229 /nfs/dbraw/zinc/78/12/29/562781229.db2.gz PKDFAVNHBNYLMY-WUBQMYJQSA-N -1 1 728.355 5.319 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@H](Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000095611095 562784793 /nfs/dbraw/zinc/78/47/93/562784793.db2.gz PFVKUKWMVXMJNL-QJCKDHNTSA-N -1 1 780.944 7.440 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095753532 562788879 /nfs/dbraw/zinc/78/88/79/562788879.db2.gz HICHWNNNCJDVID-DGGNIJSCSA-N -1 1 706.224 5.737 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3ccc(N[C@@H]4CCOC4)nc32)c1 ZINC000096175734 562791897 /nfs/dbraw/zinc/79/18/97/562791897.db2.gz QPMGTMPNFDTRKN-OAQYLSRUSA-N -1 1 619.748 5.208 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5nc(-c6ccccc6Cl)oc5C(F)(F)F)cc4[nH]3)cc2)CC1 ZINC000096273602 562794587 /nfs/dbraw/zinc/79/45/87/562794587.db2.gz FDLQQRHRNAZSPS-UHFFFAOYSA-N -1 1 623.031 8.558 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2cccc(C)c2C)cc1OC(C)=O ZINC000098085313 562805814 /nfs/dbraw/zinc/80/58/14/562805814.db2.gz XFIYYLAGXAOFEP-BMRADRMJSA-N -1 1 572.639 5.760 1 0 KKAFMM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1O ZINC000100471078 562807141 /nfs/dbraw/zinc/80/71/41/562807141.db2.gz BORCESQTPHKPLS-VSGBNLITSA-N -1 1 508.622 5.787 3 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764393 562807715 /nfs/dbraw/zinc/80/77/15/562807715.db2.gz KIFVSTUVPPTSPG-XMMPIXPASA-N -1 1 558.494 6.110 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000100764121 562807798 /nfs/dbraw/zinc/80/77/98/562807798.db2.gz OKJAQAXBTWOCKM-XMMPIXPASA-N -1 1 547.595 6.366 1 0 KKAFMM CCCn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455497 562810757 /nfs/dbraw/zinc/81/07/57/562810757.db2.gz QFCUENOQPVWEEQ-MKCFTUBBSA-N -1 1 605.408 6.104 1 0 KKAFMM CCCn1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455497 562810758 /nfs/dbraw/zinc/81/07/58/562810758.db2.gz QFCUENOQPVWEEQ-MKCFTUBBSA-N -1 1 605.408 6.104 1 0 KKAFMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1NC2=C(CCC/C2=C\c2ccco2)[C@@H]1c1ccco1 ZINC000103236768 562818905 /nfs/dbraw/zinc/81/89/05/562818905.db2.gz NFNSMJAYXLRBCA-GHMPKOMJSA-N -1 1 562.047 6.550 1 0 KKAFMM O=C([O-])C1CN(Cc2ccc(-c3noc(COCC4(c5ccc(Cl)cc5)CCC4)n3)c(Cl)c2)C1 ZINC000113881273 562826910 /nfs/dbraw/zinc/82/69/10/562826910.db2.gz IAPMGVGOZDJBEK-UHFFFAOYSA-N -1 1 502.398 5.198 1 0 KKAFMM CC(=O)c1cnc2ccc(-c3cc(F)c([O-])c(Cl)c3)cc2c1Nc1ccc(N2CCN(C)CC2)nc1 ZINC000114038267 562827209 /nfs/dbraw/zinc/82/72/09/562827209.db2.gz IRKOIFAPGAXTQZ-UHFFFAOYSA-N -1 1 505.981 5.493 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(OC)c(OC)c2)C1=O ZINC000114058443 562827390 /nfs/dbraw/zinc/82/73/90/562827390.db2.gz LQLBWDAHPMMKFQ-VWLOTQADSA-N -1 1 606.560 5.595 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](CCC)(c2ccc3c(c2)OCO3)C1=O ZINC000114059987 562827549 /nfs/dbraw/zinc/82/75/49/562827549.db2.gz GQOLSCVKNZBZPG-SANMLTNESA-N -1 1 618.571 6.086 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000114359618 562828132 /nfs/dbraw/zinc/82/81/32/562828132.db2.gz VPRRTPJOPXZFAX-UHFFFAOYSA-N -1 1 563.532 6.116 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cnn(C5CCCCC5)c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000114360884 562828141 /nfs/dbraw/zinc/82/81/41/562828141.db2.gz QUSUOOUAXXXDSF-UHFFFAOYSA-N -1 1 568.596 6.162 1 0 KKAFMM O=C([O-])CCCN1C[C@@H](c2nn[nH]n2)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21 ZINC000140802768 562833379 /nfs/dbraw/zinc/83/33/79/562833379.db2.gz LVVXXWCIOYFPSY-NDEPHWFRSA-N -1 1 541.652 5.192 1 0 KKAFMM CC(C)C[C@@]1(C)N=C(c2cccc(F)c2)C(=O)N1[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000142731140 562834326 /nfs/dbraw/zinc/83/43/26/562834326.db2.gz ZWDVYGWCRADFRI-HLADLETHSA-N -1 1 547.679 5.230 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])c(F)c4)C(=O)O3)CC2)c(-c2ccc(F)c(F)c2F)n1 ZINC000144601814 562836465 /nfs/dbraw/zinc/83/64/65/562836465.db2.gz JEUGBIKCFROKIT-UHFFFAOYSA-N -1 1 560.548 5.551 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])c(Cl)c4)C(=O)O3)CC2)c(-c2cc(F)c(Cl)cc2F)n1 ZINC000144616671 562836506 /nfs/dbraw/zinc/83/65/06/562836506.db2.gz IQMAGYKWFVCXFT-UHFFFAOYSA-N -1 1 593.458 6.580 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000163909095 562849480 /nfs/dbraw/zinc/84/94/80/562849480.db2.gz RCKQCCMFAJVUEW-JGCGQSQUSA-N -1 1 664.687 8.197 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1 ZINC000164572091 562849645 /nfs/dbraw/zinc/84/96/45/562849645.db2.gz VIBZMEWMIKJKPT-HKBQPEDESA-N -1 1 696.641 7.189 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000164611881 562849665 /nfs/dbraw/zinc/84/96/65/562849665.db2.gz HITJSXNGOCIANZ-SSEXGKCCSA-N -1 1 666.615 7.181 1 0 KKAFMM CC(C)(C)c1nc(-c2cccc([N-]S(=O)(=O)c3c(F)cccc3F)c2Cl)c(-c2ccnc(N)n2)[nH]1 ZINC000169230971 562851672 /nfs/dbraw/zinc/85/16/72/562851672.db2.gz RNZNNJPRWLAARQ-UHFFFAOYSA-N -1 1 518.977 5.146 1 0 KKAFMM CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)[O-])[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000169310020 562854567 /nfs/dbraw/zinc/85/45/67/562854567.db2.gz MKYSYCAAQKPTKT-HEBVPBOISA-N -1 1 660.664 6.642 1 0 KKAFMM O=c1[n-]c(=S)n(Cc2ccccc2)c(-c2ccccc2)c1Cc1c(Cc2ccccc2)ccc2ccccc21 ZINC000169321918 562856772 /nfs/dbraw/zinc/85/67/72/562856772.db2.gz HNCXKYNROBWAPV-UHFFFAOYSA-N -1 1 524.689 7.956 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2-c2cc3cc(C(F)(F)F)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000169323489 562857086 /nfs/dbraw/zinc/85/70/86/562857086.db2.gz FWKJFJMZQVFFSM-UHFFFAOYSA-N -1 1 652.638 8.001 1 0 KKAFMM O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccc4ccncc4c3)cc2s1)c1ccc2ccccc2c1 ZINC000169326361 562857800 /nfs/dbraw/zinc/85/78/00/562857800.db2.gz MNNPJIWBNBTTKH-UHFFFAOYSA-N -1 1 541.679 6.774 1 0 KKAFMM CC(/C=C/CCCC/C=C/c1oc(=O)c(C)c([O-])c1C)=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)CCc1ccccc1 ZINC000169349355 562862474 /nfs/dbraw/zinc/86/24/74/562862474.db2.gz GPQHHXQFVXQFFW-QCWRWYRPSA-N -1 1 504.711 7.860 1 0 KKAFMM O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H](C2CCCCC2)C1=C([O-])c1ccc(OC(F)(F)F)cc1 ZINC000169694868 562865718 /nfs/dbraw/zinc/86/57/18/562865718.db2.gz AEJNJJVEZMZWMV-PKTZIBPZSA-N -1 1 512.484 5.604 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1C1CCCCC1)c1ccc(OC(F)(F)F)cc1 ZINC000169694868 562865719 /nfs/dbraw/zinc/86/57/19/562865719.db2.gz AEJNJJVEZMZWMV-PKTZIBPZSA-N -1 1 512.484 5.604 1 0 KKAFMM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695133 562865721 /nfs/dbraw/zinc/86/57/21/562865721.db2.gz VCQDQFUCJBXYPR-JWQCQUIFSA-N -1 1 561.388 5.277 1 0 KKAFMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(-c4ccon4)cc3)[C@@H]2c2ccc(Br)cc2OC)cc1 ZINC000169695133 562865722 /nfs/dbraw/zinc/86/57/22/562865722.db2.gz VCQDQFUCJBXYPR-JWQCQUIFSA-N -1 1 561.388 5.277 1 0 KKAFMM CC(C)CC(=O)C1=C([O-])C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1ccccc1OC(F)(F)F ZINC000169695822 562865854 /nfs/dbraw/zinc/86/58/54/562865854.db2.gz WSHDHVOHIMZCSW-XZOQPEGZSA-N -1 1 501.526 6.202 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)on1 ZINC000169695877 562865890 /nfs/dbraw/zinc/86/58/90/562865890.db2.gz VMCGWPHGXNFOMY-DHIUTWEWSA-N -1 1 500.473 5.437 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)on1 ZINC000169695874 562865908 /nfs/dbraw/zinc/86/59/08/562865908.db2.gz VMCGWPHGXNFOMY-GOTSBHOMSA-N -1 1 500.473 5.437 1 0 KKAFMM CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)[N-]c3cccc(-c4cccs4)c3)c2)CC1 ZINC000169703440 562868757 /nfs/dbraw/zinc/86/87/57/562868757.db2.gz VDNCKKRXQVDNLP-UHFFFAOYSA-N -1 1 591.777 5.141 1 0 KKAFMM O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1ccc(F)cc1[O-] ZINC000205215698 562875055 /nfs/dbraw/zinc/87/50/55/562875055.db2.gz GWQWGCMTUTYRDK-UHFFFAOYSA-N -1 1 528.150 6.431 1 0 KKAFMM O=S(=O)([N-]CCCN1c2ccccc2CCc2ccc(Cl)cc21)c1cc(Cl)c(Cl)s1 ZINC000205534048 562875544 /nfs/dbraw/zinc/87/55/44/562875544.db2.gz YHWDNFISWGUMTM-UHFFFAOYSA-N -1 1 501.888 6.314 1 0 KKAFMM COc1cc([O-])c(Cc2c(O)cc(CCc3ccc(O)c(OC)c3)cc2OC)c(CCc2ccc(O)c(OC)c2)c1 ZINC000299825649 562883616 /nfs/dbraw/zinc/88/36/16/562883616.db2.gz MYXFYTSPQNYZQQ-UHFFFAOYSA-N -1 1 560.643 5.705 1 0 KKAFMM COc1ccc([C@H]2SCC(=O)N2n2c(Cc3ccccc3Nc3c(Cl)cccc3Cl)n[n-]c2=S)cc1OC ZINC000299829294 562884831 /nfs/dbraw/zinc/88/48/31/562884831.db2.gz LHTWWEGDIVCYNS-RUZDIDTESA-N -1 1 588.542 6.509 1 0 KKAFMM O=C1CS[C@@H](c2ccco2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299832780 562885969 /nfs/dbraw/zinc/88/59/69/562885969.db2.gz SXFAJEGTLNCRCT-NRFANRHFSA-N -1 1 518.451 6.085 1 0 KKAFMM CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c5nc(N6CC[NH2+]CC6)sc5c(c([O-])c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299843485 562889032 /nfs/dbraw/zinc/88/90/32/562889032.db2.gz ZARCYRCSIPWCIF-PPOSZQANSA-N -1 1 822.978 5.068 1 0 KKAFMM CCOC(=O)/C=C/COc1cc([O-])c2c(=O)c(OC/C=C/C(=O)OCC)c(-c3ccc(OC)cc3)oc2c1CC=C(C)C ZINC000473089907 562897451 /nfs/dbraw/zinc/89/74/51/562897451.db2.gz MSLXAMQUUZRWNN-GFULKKFKSA-N -1 1 592.641 5.679 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccccc1)c1ccc(-c2nc(-c3ccsc3)nc3ccccc32)cc1 ZINC000653664705 562905945 /nfs/dbraw/zinc/90/59/45/562905945.db2.gz GDQUVNXTEMOAEY-UHFFFAOYSA-N -1 1 529.621 7.284 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(CN3CCC(F)(F)C3)c2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653668881 562906085 /nfs/dbraw/zinc/90/60/85/562906085.db2.gz MMWPRQFKWNVPIR-UHFFFAOYSA-N -1 1 565.020 6.205 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2cccnc2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653671252 562906175 /nfs/dbraw/zinc/90/61/75/562906175.db2.gz ASNHGQMNVMLEPL-UHFFFAOYSA-N -1 1 586.695 5.250 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3ccco3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653673699 562906249 /nfs/dbraw/zinc/90/62/49/562906249.db2.gz HEXJMSLCMWXENE-UHFFFAOYSA-N -1 1 569.017 5.887 1 0 KKAFMM CN(Cc1cccc2ncccc12)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653682845 562906402 /nfs/dbraw/zinc/90/64/02/562906402.db2.gz VBIINDPWMFJGCI-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM CCCCOc1cc([O-])c2c(=O)c(OCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653701036 562907423 /nfs/dbraw/zinc/90/74/23/562907423.db2.gz GSMSNEOZIULMAW-IZEXYCQBSA-N -1 1 592.641 6.111 1 0 KKAFMM CCCOc1cc([O-])c2c(=O)c(OCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653701098 562907482 /nfs/dbraw/zinc/90/74/82/562907482.db2.gz WPQBCUYBRTZYCY-LITSAYRRSA-N -1 1 564.587 5.331 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@@](=O)(Oc1ccccc1)Oc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000653713233 562908224 /nfs/dbraw/zinc/90/82/24/562908224.db2.gz JMRUULHANBNOHL-XZCTZSJQSA-N -1 1 553.504 5.614 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1 ZINC000653713233 562908225 /nfs/dbraw/zinc/90/82/25/562908225.db2.gz JMRUULHANBNOHL-XZCTZSJQSA-N -1 1 553.504 5.614 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)N3CCCC3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653771303 562911805 /nfs/dbraw/zinc/91/18/05/562911805.db2.gz AIFVLCKMAFANQG-UHFFFAOYSA-N -1 1 572.065 5.669 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([C@H](O)CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000653900937 562917507 /nfs/dbraw/zinc/91/75/07/562917507.db2.gz NUKARMLSXBVHLP-VIZCGCQYSA-N -1 1 668.631 7.031 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(CC)c[nH]2)[C@H](O)C1 ZINC000085492512 565127270 /nfs/dbraw/zinc/12/72/70/565127270.db2.gz OYRDLYBUXAHFGT-YJQVERRPSA-N -1 1 650.925 6.809 1 0 biogenic,in-vitro KKAFMM COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(-c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)c3o2)cc1 ZINC000085570786 565145329 /nfs/dbraw/zinc/14/53/29/565145329.db2.gz BKKZWEKKSWPVJV-UHFFFAOYSA-N -1 1 608.599 6.649 1 0 biogenic,in-vitro KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000150548336 551089826 /nfs/dbraw/zinc/08/98/26/551089826.db2.gz UECFQNMLGNHNSO-JYUHDHNASA-N -1 1 634.541 5.732 1 0 KKAFMM CCCOc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000150548336 551089829 /nfs/dbraw/zinc/08/98/29/551089829.db2.gz UECFQNMLGNHNSO-JYUHDHNASA-N -1 1 634.541 5.732 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000101107104 551089962 /nfs/dbraw/zinc/08/99/62/551089962.db2.gz NPMZBYQQJWHAEW-LEEZEASISA-N -1 1 585.631 6.477 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000101107104 551089963 /nfs/dbraw/zinc/08/99/63/551089963.db2.gz NPMZBYQQJWHAEW-LEEZEASISA-N -1 1 585.631 6.477 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253697757 551091077 /nfs/dbraw/zinc/09/10/77/551091077.db2.gz CQCNJVFXKAWPPK-OEOAZWSVSA-N -1 1 637.629 7.616 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253697757 551091079 /nfs/dbraw/zinc/09/10/79/551091079.db2.gz CQCNJVFXKAWPPK-OEOAZWSVSA-N -1 1 637.629 7.616 1 0 KKAFMM CCCCc1nc2ccccc2n1Cc1cc(I)c([O-])c(I)c1 ZINC000003915356 561684681 /nfs/dbraw/zinc/68/46/81/561684681.db2.gz VQRBWOJFVGDULM-UHFFFAOYSA-N -1 1 532.163 5.342 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@H]4c4ccccc4)n3)cc2)ccc1Cl ZINC000005579504 561696777 /nfs/dbraw/zinc/69/67/77/561696777.db2.gz ZJTNBKYRMYDMIO-CPJLOUKISA-N -1 1 572.133 6.440 1 0 KKAFMM COc1ccc([C@H](Cc2ccncc2)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1OC1CCCC1 ZINC000013442011 561712732 /nfs/dbraw/zinc/71/27/32/561712732.db2.gz RTCGMDFNLYUUFR-GDLZYMKVSA-N -1 1 528.674 6.587 1 0 KKAFMM CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](C(=O)[O-])CC3)ccc(-c2cn[nH]n2)c1OC ZINC000013740551 561726065 /nfs/dbraw/zinc/72/60/65/561726065.db2.gz ZQCFGHVVUMADNA-RUZDIDTESA-N -1 1 509.603 5.011 1 0 KKAFMM CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000013831904 561733395 /nfs/dbraw/zinc/73/33/95/561733395.db2.gz NROVEQOGWBOADS-CJLVFECKSA-N -1 1 500.620 6.411 1 0 KKAFMM C/C(=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1OC(=O)c1cccnc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 ZINC000013835905 561734301 /nfs/dbraw/zinc/73/43/01/561734301.db2.gz VQCKHSZNJLBZBI-VTUKNJOGSA-N -1 1 526.029 6.133 1 0 KKAFMM CC(C)C[C@@H](c1cccc([N-]S(=O)(=O)c2cccc3cccnc32)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000014943452 561741681 /nfs/dbraw/zinc/74/16/81/561741681.db2.gz NFHZJXYEEPTVBN-VWLOTQADSA-N -1 1 546.689 6.531 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000014943514 561741848 /nfs/dbraw/zinc/74/18/48/561741848.db2.gz ZNEZCXJJIUHKKH-KEFFAAFJSA-N -1 1 626.754 6.421 1 0 KKAFMM CC[NH+](CC)CCCNc1ccc(C(F)(F)F)cc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964599 561749276 /nfs/dbraw/zinc/74/92/76/561749276.db2.gz LZABREAZSRZKOW-UHFFFAOYSA-N -1 1 527.609 5.227 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@@H+]2CC2CCCCC2)ccc2c1CCCC2 ZINC000014964624 561749284 /nfs/dbraw/zinc/74/92/84/561749284.db2.gz WJKUUVHLJCAMEU-DEOSSOPVSA-N -1 1 539.742 5.911 1 0 KKAFMM O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCC[C@@H]2CCC[N@H+]2CC2CCCCC2)ccc2c1CCCC2 ZINC000014964624 561749287 /nfs/dbraw/zinc/74/92/87/561749287.db2.gz WJKUUVHLJCAMEU-DEOSSOPVSA-N -1 1 539.742 5.911 1 0 KKAFMM O=C(c1ccccc1)c1cnc2c(cccc2C(F)(F)F)c1-c1cccc(NCc2ccc(C=C3SC(=O)[N-]C3=O)cc2)c1 ZINC000014972611 561751620 /nfs/dbraw/zinc/75/16/20/561751620.db2.gz JPIHSYRXQLKCID-NTFVMDSBSA-N -1 1 609.629 8.088 1 0 KKAFMM O=C([O-])[C@@H](Cc1cc(I)c(O)c(I)c1)c1ccc(-c2ccccc2)cc1 ZINC000026497140 561794564 /nfs/dbraw/zinc/79/45/64/561794564.db2.gz YKQIMDGSCVRXKA-KRWDZBQOSA-N -1 1 570.164 5.679 1 0 KKAFMM N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCCCCCCO[P@](=O)([O-])Oc1ccccc1Cl ZINC000026575474 561799122 /nfs/dbraw/zinc/79/91/22/561799122.db2.gz YTPXBTPVDSLXFC-VLZNPVHKSA-N -1 1 725.267 7.632 1 0 KKAFMM O=C(Nc1ccc(C(=O)N2C[C@@H]3CSCCN3Cc3ccccc32)c([O-])c1)c1ccccc1-c1ccccc1 ZINC000026653466 561808767 /nfs/dbraw/zinc/80/87/67/561808767.db2.gz NFFXHMGFNMFNEE-RUZDIDTESA-N -1 1 535.669 5.889 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2cccc(C)c2)CC1 ZINC000026745379 561818787 /nfs/dbraw/zinc/81/87/87/561818787.db2.gz NTVHQLDQZALQSO-UMSFTDKQSA-N -1 1 637.777 6.832 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccc(CC(C)C)cc2)CC1 ZINC000026749218 561819358 /nfs/dbraw/zinc/81/93/58/561819358.db2.gz LDECKVLKZQDZPJ-QNGWXLTQSA-N -1 1 679.858 7.722 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@@H](Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)[O-])cc2)c2ccc(CC(C)C)cc2)CC1 ZINC000026749213 561819373 /nfs/dbraw/zinc/81/93/73/561819373.db2.gz LDECKVLKZQDZPJ-DIPNUNPCSA-N -1 1 679.858 7.722 1 0 KKAFMM Cc1cc2c(cc1Cc1ccc(C(=O)NC[C@H]3CCC[C@@H](C[N-]C(=O)C(F)(F)F)C3)o1)C(C)(C)CCC2(C)C ZINC000027094184 561837730 /nfs/dbraw/zinc/83/77/30/561837730.db2.gz IVJALXBXDAWLCM-LEWJYISDSA-N -1 1 546.674 6.743 1 0 KKAFMM CN1c2ccc(NS(=O)(=O)c3ccccc3F)cc2N=C(c2ccc(C(=O)[O-])cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C ZINC000028824153 561969133 /nfs/dbraw/zinc/96/91/33/561969133.db2.gz DMNPRZRCWXJWCA-UHFFFAOYSA-N -1 1 611.739 7.924 1 0 KKAFMM Nc1ccccc1NC(=O)c1ccc(CSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[n-]2)cc1 ZINC000029052801 561994600 /nfs/dbraw/zinc/99/46/00/561994600.db2.gz TYYCQNOUKGYMNZ-UHFFFAOYSA-N -1 1 504.615 6.231 1 0 KKAFMM O=P(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1)(Oc1ccccc1)Oc1ccccc1 ZINC000029322443 562013122 /nfs/dbraw/zinc/01/31/22/562013122.db2.gz AHIFMZUYRNPRJK-MHZLTWQESA-N -1 1 511.522 6.049 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5cccc(F)c5)no4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802374 562041878 /nfs/dbraw/zinc/04/18/78/562041878.db2.gz PBXGGFUTOUWSQP-UHFFFAOYSA-N -1 1 546.511 5.086 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4cccc(C)c4)c3)C2)cc1OC1CCCC1 ZINC000034820619 562043661 /nfs/dbraw/zinc/04/36/61/562043661.db2.gz VICBYPCVDNZJLF-QFIPXVFZSA-N -1 1 520.651 5.646 1 0 KKAFMM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036748840 562061090 /nfs/dbraw/zinc/06/10/90/562061090.db2.gz OMDFUCVEWRHQGW-WUFINQPMSA-N -1 1 654.692 6.242 1 0 KKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@@H](COc1ccc(CC(=O)OC)cc1)c1ccccc1 ZINC000038149597 562065996 /nfs/dbraw/zinc/06/59/96/562065996.db2.gz DCMCTSPBOPLCIX-DEOSSOPVSA-N -1 1 589.960 7.014 1 0 KKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@H](COc1ccc(C(=O)OC)cc1)c1ccccc1 ZINC000038149600 562066013 /nfs/dbraw/zinc/06/60/13/562066013.db2.gz QGRQWRDAMFVQJV-HSZRJFAPSA-N -1 1 575.933 7.085 1 0 KKAFMM C[C@@H]1CN(c2ncc(C(=O)[O-])cc2Cl)CCN1c1nc2cc(C(F)(F)F)cc(-c3cc(F)c(F)c(F)c3)c2[nH]1 ZINC000038157609 562069277 /nfs/dbraw/zinc/06/92/77/562069277.db2.gz MUXHRGJGWXXYBF-LLVKDONJSA-N -1 1 569.893 6.128 1 0 KKAFMM CC(C)=CCc1c2c(ccc1O)[C@@]1(CC=C(C)C)Oc3cc([O-])c(CC=C(C)C)c(O)c3C(=O)[C@]1(O)O2 ZINC000014712288 560224723 /nfs/dbraw/zinc/22/47/23/560224723.db2.gz NVONLTGCBHODBW-IHLOFXLRSA-N -1 1 506.595 5.729 1 0 biogenic,in-vitro KKAFMM CC(C)=CCOc1c(C)c(C)c2c(c1C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1-c1ccc(F)cc1)O2 ZINC000043531755 562649117 /nfs/dbraw/zinc/64/91/17/562649117.db2.gz AUKWZVLZSQNPJV-HLSSYJAXSA-N -1 1 601.740 8.250 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4cccc(Cl)c4C)c3)C2)cc1OC1CCCC1 ZINC000044053030 562651940 /nfs/dbraw/zinc/65/19/40/562651940.db2.gz BLWKBJIXUZIFEM-NRFANRHFSA-N -1 1 555.096 6.300 1 0 KKAFMM CC(C)=CCC/C(C)=C/Cc1c2c(c(=O)c3c([O-])c4c(oc1-3)-c1c3c(c(O)cc1O)OC(C)(C)[C@@H]3C4)C=CC(C)(C)O2 ZINC000044280724 562652957 /nfs/dbraw/zinc/65/29/57/562652957.db2.gz QBDLPAZRIQKEQK-OJHVLRHSSA-N -1 1 570.682 7.807 1 0 KKAFMM COCCC[C@H](c1ccc(C(F)(F)F)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045390335 562662522 /nfs/dbraw/zinc/66/25/22/562662522.db2.gz RZDNQINYABSKLH-HBGVWJBISA-N -1 1 518.498 6.515 1 0 KKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)c3cc4cc(C(C)(C)C)cc(C(C)(C)C)c4oc3=O)cc2)cc1 ZINC000049111083 562664585 /nfs/dbraw/zinc/66/45/85/562664585.db2.gz SIUMIPCLUMWTGI-UHFFFAOYSA-N -1 1 531.674 6.728 1 0 KKAFMM COc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1 ZINC000049775625 562679155 /nfs/dbraw/zinc/67/91/55/562679155.db2.gz ZAMZOCCQUCFOFO-UHFFFAOYSA-N -1 1 541.526 6.660 1 0 KKAFMM C[C@H](OCCc1c2c3c(ccc(OCc4ccc(-c5ccccc5)cn4)c3C[C@H](C)S2)n1Cc1ccc(Cl)cc1)c1nn[n-]n1 ZINC000049853636 562689044 /nfs/dbraw/zinc/68/90/44/562689044.db2.gz GKQYYVGEGDRSBE-GOTSBHOMSA-N -1 1 637.209 7.854 1 0 KKAFMM COC[C@@H]1CCCN1CCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 ZINC000049872481 562690071 /nfs/dbraw/zinc/69/00/71/562690071.db2.gz SVVGZEGLPGLFQA-XIFFEERXSA-N -1 1 730.327 6.825 1 0 KKAFMM CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[O-])ccc1NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000072116948 562723295 /nfs/dbraw/zinc/72/32/95/562723295.db2.gz VNNYJWMPAZVZLH-IZEXYCQBSA-N -1 1 592.696 5.290 1 0 KKAFMM Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(N2CCCCC2)n1 ZINC000072131699 562726817 /nfs/dbraw/zinc/72/68/17/562726817.db2.gz VPZHXJYJELXAFH-UHFFFAOYSA-N -1 1 642.629 5.460 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000082182063 562742086 /nfs/dbraw/zinc/74/20/86/562742086.db2.gz WTAKZQAOKXQLEE-NHIJVKPGSA-N -1 1 665.834 5.730 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000082185288 562742256 /nfs/dbraw/zinc/74/22/56/562742256.db2.gz NWAOHTRJRZZISF-WTRZPYMOSA-N -1 1 684.831 5.586 1 0 KKAFMM COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(OC)cc3O[C@H]2c2ccc(OC)cc2)cc1 ZINC000085850842 562753414 /nfs/dbraw/zinc/75/34/14/562753414.db2.gz RCENZFSDCKZBLJ-IKFSTVPESA-N -1 1 584.577 5.395 1 0 KKAFMM COc1ccc(NC(=O)COc2cc([O-])c3c(c2)oc(-c2ccc4c(c2)O[C@H](c2ccc(OCC(=O)Nc5ccc(OC)cc5)c(OC)c2)[C@H](CO)O4)c(O)c3=O)cc1 ZINC000095536770 562754130 /nfs/dbraw/zinc/75/41/30/562754130.db2.gz KISBLJIONNDZHV-JYBRNLSSSA-N -1 1 806.777 5.805 1 0 KKAFMM O=C([O-])C[C@@H]1CCN([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C(F)(F)F)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095555107 562761465 /nfs/dbraw/zinc/76/14/65/562761465.db2.gz RXRSCJCBYDKOQS-ASCCIXEMSA-N -1 1 767.833 8.136 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095568970 562767059 /nfs/dbraw/zinc/76/70/59/562767059.db2.gz SSJOUEQPGSKUQN-BMIZSLGGSA-N -1 1 769.283 7.119 3 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccc(Cl)cn2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095571771 562769204 /nfs/dbraw/zinc/76/92/04/562769204.db2.gz FBUJIEQJALEKGO-QHFHFLNUSA-N -1 1 626.157 6.092 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(Cl)ccc3[O-])[C@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 ZINC000095573184 562769612 /nfs/dbraw/zinc/76/96/12/562769612.db2.gz QKMDYRSUPSKEDX-NDEPHWFRSA-N -1 1 512.993 6.625 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000095573193 562769651 /nfs/dbraw/zinc/76/96/51/562769651.db2.gz OASCTLLDGVQUOK-JOCHJYFZSA-N -1 1 528.346 5.006 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000095573783 562769770 /nfs/dbraw/zinc/76/97/70/562769770.db2.gz ZJRRMIBGJVPGSN-OAQYLSRUSA-N -1 1 532.765 5.650 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2nccs2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095579211 562771472 /nfs/dbraw/zinc/77/14/72/562771472.db2.gz DAHMDSFELYJJLE-UOUHTQAHSA-N -1 1 597.741 5.500 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(I)ccc3[O-])[C@H](c3ccc(OCc4ccccc4)cc3)C2)cc1 ZINC000095580666 562771867 /nfs/dbraw/zinc/77/18/67/562771867.db2.gz WWTIFAVLCKMGHB-NDEPHWFRSA-N -1 1 604.444 6.576 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599765 562778344 /nfs/dbraw/zinc/77/83/44/562778344.db2.gz PKDFAVNHBNYLMY-CQUCHYGKSA-N -1 1 728.355 5.319 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095604649 562781159 /nfs/dbraw/zinc/78/11/59/562781159.db2.gz YKSLXRUXKLNNEB-DXCNDIKUSA-N -1 1 692.319 5.975 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)[C@H](Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)NC(=O)OC(C)(C)C)c2)C2CC2)c(=O)o1 ZINC000095611092 562784807 /nfs/dbraw/zinc/78/48/07/562784807.db2.gz PFVKUKWMVXMJNL-SJHOFBNRSA-N -1 1 780.944 7.440 1 0 KKAFMM COc1ccc(OC)c(COc2cc(NC(=O)c3ccc4ccccc4c3)ccc2[N-]S(C)(=O)=O)c1 ZINC000096907113 562799066 /nfs/dbraw/zinc/79/90/66/562799066.db2.gz DVARQTHXJDZWTD-UHFFFAOYSA-N -1 1 506.580 5.060 1 0 KKAFMM Cc1cc(C(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c([O-])c4)n3)c2)ccc1Br ZINC000096939215 562804706 /nfs/dbraw/zinc/80/47/06/562804706.db2.gz SFMMQQDVXQDGDG-UHFFFAOYSA-N -1 1 559.851 7.284 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000100763204 562807667 /nfs/dbraw/zinc/80/76/67/562807667.db2.gz FAFWJMDLRZFXKD-DEOSSOPVSA-N -1 1 563.594 6.246 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Br)cc3)c1)C1CC1)CCCCCC2 ZINC000100764389 562807753 /nfs/dbraw/zinc/80/77/53/562807753.db2.gz KIFVSTUVPPTSPG-DEOSSOPVSA-N -1 1 558.494 6.110 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(N(CCc3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000100764205 562807777 /nfs/dbraw/zinc/80/77/77/562807777.db2.gz ZFGPFFIJAJKYDP-YTTGMZPUSA-N -1 1 583.750 6.984 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@H](c3c(C)[n-][nH]c3=O)c3c4cc(Cl)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103163044 562814584 /nfs/dbraw/zinc/81/45/84/562814584.db2.gz JCZGNBXWBWAIFS-QCENPCRXSA-N -1 1 559.069 7.899 1 0 KKAFMM CO[C@@H]1c2cc3nc(-c4c(N[C@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)[n-]c3cc2C(=O)N1c1cccnc1 ZINC000113837200 562826836 /nfs/dbraw/zinc/82/68/36/562826836.db2.gz MSDSJOCXJMWGST-JYCIKRDWSA-N -1 1 578.526 5.218 1 0 KKAFMM CO[C@@H]1c2cc3[n-]c(-c4c(N[C@H](C)Cc5c(F)c(F)cc(F)c5F)cc[nH]c4=O)nc3cc2C(=O)N1c1cccnc1 ZINC000113837200 562826837 /nfs/dbraw/zinc/82/68/37/562826837.db2.gz MSDSJOCXJMWGST-JYCIKRDWSA-N -1 1 578.526 5.218 1 0 KKAFMM CN1CCC[C@@H]1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c([O-])c(Cl)c4)cc32)nc1 ZINC000114037950 562827246 /nfs/dbraw/zinc/82/72/46/562827246.db2.gz XPUUSISYMIEIRQ-RUZDIDTESA-N -1 1 517.004 6.898 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O ZINC000114059119 562827493 /nfs/dbraw/zinc/82/74/93/562827493.db2.gz NYDAVMSZHKTMQJ-XMMPIXPASA-N -1 1 560.535 5.886 1 0 KKAFMM Clc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc([C@@H]2C[C@H]2c2ccc(-c3nn[n-]n3)nc2)c(Cl)c1 ZINC000115373713 562828828 /nfs/dbraw/zinc/82/88/28/562828828.db2.gz LLAYWKQGNBCRJZ-OALUTQOASA-N -1 1 579.875 7.604 1 0 KKAFMM Cc1ccc(-n2cc(CN3CCC4(CN(c5ccc(C(=O)[O-])cc5)C(=O)O4)CC3)c(-c3ccc(F)c(F)c3F)n2)c(C)c1 ZINC000144642962 562836572 /nfs/dbraw/zinc/83/65/72/562836572.db2.gz VKIJHKKZDBFBCE-UHFFFAOYSA-N -1 1 590.602 6.263 1 0 KKAFMM CC(C)(C)OC(=O)N1CC=C(c2cc(C(F)(F)F)ccc2-c2cccc3c2CCN(S(=O)(=O)[N-]c2ccncn2)C3)CC1 ZINC000147361344 562839266 /nfs/dbraw/zinc/83/92/66/562839266.db2.gz LPYVYKODQLEZSQ-UHFFFAOYSA-N -1 1 615.678 5.902 1 0 KKAFMM C[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000147372910 562839323 /nfs/dbraw/zinc/83/93/23/562839323.db2.gz PNKQRDZEXXNSKU-MEICJLBASA-N -1 1 582.536 5.762 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(SC(F)(F)F)cc2)cc1OC(C)=O ZINC000150607866 562848143 /nfs/dbraw/zinc/84/81/43/562848143.db2.gz FOBRVWVDIAQJRQ-MHWRWJLKSA-N -1 1 644.649 6.755 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@@](CC)(c2ccc3c(c2)OCO3)C1=O ZINC000163924905 562849484 /nfs/dbraw/zinc/84/94/84/562849484.db2.gz QSFACCGBZLHVFJ-NDEPHWFRSA-N -1 1 646.625 6.649 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](CC)(c2ccc3c(c2)OCO3)C1=O ZINC000163924792 562849514 /nfs/dbraw/zinc/84/95/14/562849514.db2.gz QSFACCGBZLHVFJ-MUUNZHRXSA-N -1 1 646.625 6.649 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c(OC)c1 ZINC000164571991 562849618 /nfs/dbraw/zinc/84/96/18/562849618.db2.gz VIBZMEWMIKJKPT-WJOKGBTCSA-N -1 1 696.641 7.189 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c(C)c1 ZINC000164591732 562849655 /nfs/dbraw/zinc/84/96/55/562849655.db2.gz ITSLAZZKGMATKG-WJOKGBTCSA-N -1 1 680.642 7.489 1 0 KKAFMM Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)[C@@H](c4ccccc4)C(C)C)C(=O)[O-])cc3)CC2)c1 ZINC000165836956 562850272 /nfs/dbraw/zinc/85/02/72/562850272.db2.gz KDLIPUJWJZDKHQ-MFMCTBQISA-N -1 1 528.697 5.270 1 0 KKAFMM CCCCOc1ccc(Cn2c(=S)[n-]c(=O)c(Cc3c(OC)ccc4ccccc43)c2-c2ccccc2)cc1 ZINC000169321916 562856770 /nfs/dbraw/zinc/85/67/70/562856770.db2.gz WQRNXFLRYUSTQD-UHFFFAOYSA-N -1 1 536.697 7.553 1 0 KKAFMM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(NC(=O)c3ccccc3)c2)c1 ZINC000169348972 562862420 /nfs/dbraw/zinc/86/24/20/562862420.db2.gz LTWQGWBLXZRXNG-QFIPXVFZSA-N -1 1 584.698 5.829 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169695794 562865795 /nfs/dbraw/zinc/86/57/95/562865795.db2.gz AGQIFRRDOLHEFN-VXKWHMMOSA-N -1 1 501.526 6.120 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)C(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695841 562865874 /nfs/dbraw/zinc/86/58/74/562865874.db2.gz DZRXXQCKCNGFIH-FCHUYYIVSA-N -1 1 501.526 6.120 1 0 KKAFMM Cc1cc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)cs1 ZINC000169696004 562865904 /nfs/dbraw/zinc/86/59/04/562865904.db2.gz ARKSTEFJRVTLLL-BJKOFHAPSA-N -1 1 515.553 6.511 1 0 KKAFMM CCOc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)n1 ZINC000169702642 562868515 /nfs/dbraw/zinc/86/85/15/562868515.db2.gz ISBRDGORSJMWHE-UHFFFAOYSA-N -1 1 541.526 5.254 1 0 KKAFMM CCN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]12C[C@@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc3n1C2 ZINC000205365003 562875249 /nfs/dbraw/zinc/87/52/49/562875249.db2.gz MTTZZZXOFXUQFU-XAGYTNDLSA-N -1 1 673.880 5.083 1 0 KKAFMM COc1cc(CCc2cc(O)cc([O-])c2Cc2c(O)cc(O)cc2CCc2ccc(O)c(OC)c2)ccc1O ZINC000299830386 562885211 /nfs/dbraw/zinc/88/52/11/562885211.db2.gz WNLAEHYFLUELPE-UHFFFAOYSA-N -1 1 532.589 5.099 1 0 KKAFMM C=Cc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(C=C)cc2O)c([O-])c1 ZINC000299857436 562892218 /nfs/dbraw/zinc/89/22/18/562892218.db2.gz CWBYMRHKCADONI-UHFFFAOYSA-N -1 1 562.236 7.578 1 0 KKAFMM C=Cc1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2c(Cl)c(Cl)cc2C(=O)c2ccc(C=C)cc2O)c([O-])c1 ZINC000299857436 562892219 /nfs/dbraw/zinc/89/22/19/562892219.db2.gz CWBYMRHKCADONI-UHFFFAOYSA-N -1 1 562.236 7.578 1 0 KKAFMM COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2[O-])cc1 ZINC000473124537 562899629 /nfs/dbraw/zinc/89/96/29/562899629.db2.gz NKXSVZJPHSNMBS-GDLZYMKVSA-N -1 1 572.669 5.416 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O ZINC000474609787 562905692 /nfs/dbraw/zinc/90/56/92/562905692.db2.gz VDFDNLQANXTAHZ-DEOSSOPVSA-N -1 1 576.534 5.586 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2cnsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653663045 562905905 /nfs/dbraw/zinc/90/59/05/562905905.db2.gz FBRKPMZCQHNIJI-UHFFFAOYSA-N -1 1 592.724 5.312 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4O)ccc3O[C@H]2CO)ccc1O ZINC000653701034 562907397 /nfs/dbraw/zinc/90/73/97/562907397.db2.gz GQPSVVAMVNMEAC-JTSJOTPCSA-N -1 1 570.550 5.038 1 0 KKAFMM CCCCOc1cc([O-])c2c(=O)c(OCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653701038 562907441 /nfs/dbraw/zinc/90/74/41/562907441.db2.gz GSMSNEOZIULMAW-QCENPCRXSA-N -1 1 592.641 6.111 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653714263 562908419 /nfs/dbraw/zinc/90/84/19/562908419.db2.gz LQFJUBHVTBZRBF-UHFFFAOYSA-N -1 1 628.737 5.759 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccccc3OC)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653714263 562908420 /nfs/dbraw/zinc/90/84/20/562908420.db2.gz LQFJUBHVTBZRBF-UHFFFAOYSA-N -1 1 628.737 5.759 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3ccccc3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653747934 562910505 /nfs/dbraw/zinc/91/05/05/562910505.db2.gz FQGSVADEYUKXLF-UHFFFAOYSA-N -1 1 579.056 6.294 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)c3ccno3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653768976 562911767 /nfs/dbraw/zinc/91/17/67/562911767.db2.gz TUNBATNWERUSRO-UHFFFAOYSA-N -1 1 570.005 5.282 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccsc1)c1ccc(-c2nc(C(F)(F)F)nc3ccccc32)cc1 ZINC000653771358 562911798 /nfs/dbraw/zinc/91/17/98/562911798.db2.gz ZJNWBDICKMCLPA-UHFFFAOYSA-N -1 1 521.520 6.635 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CCC3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653775399 562911872 /nfs/dbraw/zinc/91/18/72/562911872.db2.gz IRGFJNBJMFGIAK-UHFFFAOYSA-N -1 1 557.050 5.780 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)[C@H]2CC[C@@H]3[C@@H](Cc4ccnc(N)c4)C[C@H](Cc4ccc[nH]4)[C@]3(O)C2)[C@H](O)C1 ZINC000085492476 291930591 /nfs/dbraw/zinc/93/05/91/291930591.db2.gz LLYRLCCSLPVMBH-XZAMXUFBSA-N -1 1 648.909 6.492 1 0 biogenic,in-vitro KKAFMM COc1cc(O)ccc1CC[C@H](c1ccc(O)cc1)c1cc(CCC(=O)c2ccc([O-])cc2)c(OC)cc1O ZINC000013341206 561711704 /nfs/dbraw/zinc/71/17/04/561711704.db2.gz KJDKNNNKRLAENJ-HHHXNRCGSA-N -1 1 528.601 6.106 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1 ZINC000013743254 561726476 /nfs/dbraw/zinc/72/64/76/561726476.db2.gz RTXCQPDBXIDIQX-WVXBCFDCSA-N -1 1 508.618 6.200 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc([N-]S(=O)(=O)c3cccc4cccnc43)c2)C2CC2)c(=O)o1 ZINC000014943358 561741418 /nfs/dbraw/zinc/74/14/18/561741418.db2.gz UDNCOTKJZZVWPV-IPBJYNAHSA-N -1 1 580.706 6.973 1 0 KKAFMM O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccc(Cl)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000014955274 561747398 /nfs/dbraw/zinc/74/73/98/561747398.db2.gz YAYDJMKEWVNQFY-UNMCSNQZSA-N -1 1 538.054 5.113 1 0 KKAFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(Cl)cc(Cl)c4Cl)c3O)[nH]c2c1 ZINC000014956977 561747820 /nfs/dbraw/zinc/74/78/20/561747820.db2.gz ZRDAQBSVCRLNEI-LBPRGKRZSA-N -1 1 547.782 5.490 1 0 KKAFMM CN(C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000024666930 561762346 /nfs/dbraw/zinc/76/23/46/561762346.db2.gz XUJQPDQURBZEGJ-KXQOOQHDSA-N -1 1 670.702 7.625 1 0 in-vivo KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)Cc3cccnc3)c2)C2CC2)c(=O)o1 ZINC000026482469 561791909 /nfs/dbraw/zinc/79/19/09/561791909.db2.gz WJFRXADPCMCUSX-DJUQAAIZSA-N -1 1 508.618 6.200 1 0 KKAFMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100546981 554414339 /nfs/dbraw/zinc/41/43/39/554414339.db2.gz XRRUMWXHOCJKPC-NSOVKSMOSA-N -1 1 508.622 5.787 3 0 KKAFMM O=C(NC1CCCCC1)[C@@H](c1ccnc2ccccc21)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C[P@@](=O)([O-])O)cc1 ZINC000026734189 561817086 /nfs/dbraw/zinc/81/70/86/561817086.db2.gz SHMZSWJSKDWCOO-MGBGTMOVSA-N -1 1 624.678 6.269 1 0 KKAFMM CCC(CC)[C@@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027193332 561843842 /nfs/dbraw/zinc/84/38/42/561843842.db2.gz BSUWUKYJNUNGOM-BZVJAFHMSA-N -1 1 558.675 5.559 1 0 KKAFMM CCC(CC)[C@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027193337 561843868 /nfs/dbraw/zinc/84/38/68/561843868.db2.gz BSUWUKYJNUNGOM-XFDURZHPSA-N -1 1 558.675 5.559 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 ZINC000027199152 561844839 /nfs/dbraw/zinc/84/48/39/561844839.db2.gz WYLRXEBBERTKHN-OJSALCDSSA-N -1 1 578.665 5.479 1 0 KKAFMM CCCC[C@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)c1ccccc1 ZINC000027205029 561845837 /nfs/dbraw/zinc/84/58/37/561845837.db2.gz FZJJZYJWWWMPOB-KPLXGGORSA-N -1 1 544.648 5.313 1 0 KKAFMM Cc1cccc([N-]S(=O)(=O)c2cccc(NC(=O)CCNC(=O)/C=C/c3ccc(-c4ccccc4)cc3)c2)c1C ZINC000027429000 561858938 /nfs/dbraw/zinc/85/89/38/561858938.db2.gz WMWCULCOCZVXGF-KNTRCKAVSA-N -1 1 553.684 5.929 1 0 KKAFMM CCCCC1=NC(c2ccc(Cl)cc2)=C(C(=O)OCC)[C@H](C)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000027526881 561866363 /nfs/dbraw/zinc/86/63/63/561866363.db2.gz PJDPNVNHJQOFEJ-NRFANRHFSA-N -1 1 545.079 7.472 1 0 KKAFMM CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(Cl)(Cl)[P@@](=O)([O-])OCOC(=O)C(C)(C)C ZINC000027559503 561870291 /nfs/dbraw/zinc/87/02/91/561870291.db2.gz QTKOFIRUVOWHOA-UHFFFAOYSA-N -1 1 587.323 5.144 1 0 KKAFMM O=C([O-])c1c(-c2ccccc2)c2cc(NS(=O)(=O)c3cccc4cccnc43)ccc2n1Cc1ccccc1 ZINC000028462890 561925638 /nfs/dbraw/zinc/92/56/38/561925638.db2.gz NMSAPZLJMJQVPE-UHFFFAOYSA-N -1 1 533.609 6.404 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(F)c(F)c3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028525700 561931551 /nfs/dbraw/zinc/93/15/51/561931551.db2.gz MVSZGXPGZVTGHR-UHFFFAOYSA-N -1 1 523.588 5.148 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(F)c(F)c3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028525700 561931553 /nfs/dbraw/zinc/93/15/53/561931553.db2.gz MVSZGXPGZVTGHR-UHFFFAOYSA-N -1 1 523.588 5.148 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3cccc(Cl)c3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028528311 561932862 /nfs/dbraw/zinc/93/28/62/561932862.db2.gz VMPLUYLDKYOFKE-UHFFFAOYSA-N -1 1 522.053 5.523 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3cccc(Cl)c3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028528311 561932864 /nfs/dbraw/zinc/93/28/64/561932864.db2.gz VMPLUYLDKYOFKE-UHFFFAOYSA-N -1 1 522.053 5.523 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccccc3Cl)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028528511 561933162 /nfs/dbraw/zinc/93/31/62/561933162.db2.gz ZJWPQVVQGKUHJK-UHFFFAOYSA-N -1 1 522.053 5.523 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccccc3Cl)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028528511 561933164 /nfs/dbraw/zinc/93/31/64/561933164.db2.gz ZJWPQVVQGKUHJK-UHFFFAOYSA-N -1 1 522.053 5.523 1 0 KKAFMM O=C([O-])C[C@@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccc(Cl)cc2)s1 ZINC000028570276 561938666 /nfs/dbraw/zinc/93/86/66/561938666.db2.gz JMPYJQPICLIXCK-LJQANCHMSA-N -1 1 539.126 6.649 1 0 KKAFMM COc1ccc(-c2cc([O-])c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc-3o2)cc1OC1CCCC1 ZINC000028703051 561947638 /nfs/dbraw/zinc/94/76/38/561947638.db2.gz XVDGPLRZUAGLAN-UHFFFAOYSA-N -1 1 674.747 5.245 1 0 KKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1OCCc1ccc(Cl)cc1 ZINC000028822870 561967667 /nfs/dbraw/zinc/96/76/67/561967667.db2.gz XHSZCJWCEUIUFW-ATVHPVEESA-N -1 1 509.962 6.495 1 0 KKAFMM COc1ccc(-c2nc(SCCCCCN(CCc3nn[n-]n3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000029465497 562024275 /nfs/dbraw/zinc/02/42/75/562024275.db2.gz XUUTYZYXTFWOAX-UHFFFAOYSA-N -1 1 578.743 5.199 1 0 KKAFMM Cn1c2ccc(Cl)cc2c(CCCCCC(=O)NCC[NH2+]CCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)[O-])C2=O)C(=O)[O-])c1-c1cccnc1 ZINC000029545384 562029588 /nfs/dbraw/zinc/02/95/88/562029588.db2.gz RIOCIQOXKMUQJU-LQJZCPKCSA-N -1 1 745.321 5.348 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802389 562041890 /nfs/dbraw/zinc/04/18/90/562041890.db2.gz WKFZJKDVVULWLA-UHFFFAOYSA-N -1 1 545.523 5.691 1 0 KKAFMM COc1ccc([C@H]2CC(=O)N(c3cccc([N-]S(=O)(=O)c4ccccc4C)c3)C2)cc1OC1CCCC1 ZINC000034820616 562043576 /nfs/dbraw/zinc/04/35/76/562043576.db2.gz FWNLBXRIZBBDCE-QFIPXVFZSA-N -1 1 520.651 5.646 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[P@](=O)([O-])O ZINC000036107929 562047364 /nfs/dbraw/zinc/04/73/64/562047364.db2.gz IXMCQKQMOVPLAE-PAXWANFESA-N -1 1 505.592 5.243 1 0 KKAFMM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036748839 562061086 /nfs/dbraw/zinc/06/10/86/562061086.db2.gz OMDFUCVEWRHQGW-IZLXSDGUSA-N -1 1 654.692 6.242 1 0 KKAFMM COc1cc(O)c2c(c1)O[C@H](c1ccc(Oc3c([O-])c4c(cc3OC)O[C@H](c3ccc(O)cc3)CC4=O)cc1)CC2=O ZINC000085867431 560066388 /nfs/dbraw/zinc/06/63/88/560066388.db2.gz KVNWMXUTPZTXHZ-DQEYMECFSA-N -1 1 570.550 6.026 1 0 biogenic,in-vitro KKAFMM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[N-]C(=O)c1cccc2ccccc21 ZINC000044281308 562653113 /nfs/dbraw/zinc/65/31/13/562653113.db2.gz LBPWPDLONUNHQK-IOWSJCHKSA-N -1 1 620.706 5.147 1 0 KKAFMM COc1cc([O-])c([C@H](/C=C/c2ccc(O)cc2)C[C@@H](O)CCc2ccc(O)cc2)c2c1C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000044351625 562654790 /nfs/dbraw/zinc/65/47/90/562654790.db2.gz LQWWCAPEPBPSDD-GWVQVOKJSA-N -1 1 582.649 6.405 1 0 biogenic,in-vitro KKAFMM CCCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1OC)O2 ZINC000045390456 562662531 /nfs/dbraw/zinc/66/25/31/562662531.db2.gz UOULUSNRLONYPV-MAWQOVBNSA-N -1 1 525.667 6.286 1 0 KKAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)NC(C)(C)c1ccc2ccccc2c1)C(C)(C)C)C(=O)[O-] ZINC000049037366 562663606 /nfs/dbraw/zinc/66/36/06/562663606.db2.gz JVBGBNPHKPPLFK-NQEMCQLNSA-N -1 1 523.718 5.098 1 0 KKAFMM C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(C)(C)c1ccc2ccccc2c1)C(C)(C)C)C(=O)[O-] ZINC000049037364 562663617 /nfs/dbraw/zinc/66/36/17/562663617.db2.gz JVBGBNPHKPPLFK-YMFNAJMFSA-N -1 1 523.718 5.098 1 0 KKAFMM Cc1ccc(NC(=O)c2[n-]c(C(F)(F)F)nc2-c2ccc(F)c(C)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049745959 562674143 /nfs/dbraw/zinc/67/41/43/562674143.db2.gz NLSAILJNHVUDOU-UHFFFAOYSA-N -1 1 550.516 6.094 1 0 KKAFMM Cc1ccc(NC(=O)c2nc(C(F)(F)F)[n-]c2-c2ccc(F)c(C)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000049745959 562674144 /nfs/dbraw/zinc/67/41/44/562674144.db2.gz NLSAILJNHVUDOU-UHFFFAOYSA-N -1 1 550.516 6.094 1 0 KKAFMM O=C(Nc1ccccc1)N(CC1=C[C@@](Cc2cccc(Cl)c2)([N-]C(=O)C(Cl)(Cl)Cl)CC1)c1cccc(OCCN2CCOCC2)c1 ZINC000049778228 562681090 /nfs/dbraw/zinc/68/10/90/562681090.db2.gz SCTWKOCUOZVWKT-MGBGTMOVSA-N -1 1 706.498 7.278 1 0 KKAFMM O=S(=O)([N-]c1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)cc1)c1ccccc1 ZINC000053243022 562696781 /nfs/dbraw/zinc/69/67/81/562696781.db2.gz XVIUABUOEMNZKY-UHFFFAOYSA-N -1 1 546.652 7.012 1 0 KKAFMM O=C([O-])c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1 ZINC000059635754 562702152 /nfs/dbraw/zinc/70/21/52/562702152.db2.gz RORLXLUBFWDMQI-HKBQPEDESA-N -1 1 555.675 5.799 1 0 KKAFMM C[C@@H](c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)n1)c1ccc(Cl)cc1 ZINC000066100075 562711206 /nfs/dbraw/zinc/71/12/06/562711206.db2.gz LOWIAACKVUYBBV-MRXNPFEDSA-N -1 1 567.959 6.068 1 0 KKAFMM C[C@@H](c1cc(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)n1)c1ccc(Cl)cc1 ZINC000066100075 562711207 /nfs/dbraw/zinc/71/12/07/562711207.db2.gz LOWIAACKVUYBBV-MRXNPFEDSA-N -1 1 567.959 6.068 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccccn2)c3C2CCCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000071340530 562719766 /nfs/dbraw/zinc/71/97/66/562719766.db2.gz CTDKNICFSSBXEM-ZYUWMNDKSA-N -1 1 605.739 5.829 1 0 KKAFMM CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc([N-]S(=O)(=O)c5ccc(F)cc5)c4)n3)cn2)CC1 ZINC000072176147 562731507 /nfs/dbraw/zinc/73/15/07/562731507.db2.gz GMZHHUMQOXMDBA-UHFFFAOYSA-N -1 1 672.812 6.138 1 0 KKAFMM CC(C)(C)CCOc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[n-]n4)cc3)C2=O)c1 ZINC000072317265 562733166 /nfs/dbraw/zinc/73/31/66/562733166.db2.gz BKPCTAJENJTTAU-WHPMNUFOSA-N -1 1 683.942 8.076 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cn2c(C(=O)c3ccc(OC(F)(F)F)cc3)cc3ccc(C(F)(F)F)cc32)cc1 ZINC000073165961 562734431 /nfs/dbraw/zinc/73/44/31/562734431.db2.gz DWZBHPHJNHJQQU-UHFFFAOYSA-N -1 1 574.441 5.603 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cn2c(C(=O)c3ccc(OC(F)(F)F)cc3)cc3ccc(C(F)(F)F)cc32)cc1 ZINC000073165961 562734432 /nfs/dbraw/zinc/73/44/32/562734432.db2.gz DWZBHPHJNHJQQU-UHFFFAOYSA-N -1 1 574.441 5.603 1 0 KKAFMM CCCCNC(=O)c1ccc(Cc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073199155 562735981 /nfs/dbraw/zinc/73/59/81/562735981.db2.gz SEFUUBHRADLDJQ-UHFFFAOYSA-N -1 1 579.502 5.551 1 0 KKAFMM CCCc1ccccc1Oc1ccc(-c2nc(-c3sc(CN4CC(C(=O)[O-])C4)cc3CC)no2)cc1 ZINC000073280216 562737410 /nfs/dbraw/zinc/73/74/10/562737410.db2.gz SJBKTAUMHWPZGX-UHFFFAOYSA-N -1 1 503.624 6.289 1 0 KKAFMM CC(C)=CCc1cc2c(cc1[O-])O[C@]1(c3ccc(O)c(CC=C(C)C)c3)O[C@]34c5ccc(O)c(CC=C(C)C)c5O[C@H]3Oc3cc(O)ccc3[C@@H]4[C@@H]1C2=O ZINC000085511003 562753137 /nfs/dbraw/zinc/75/31/37/562753137.db2.gz IUNNUKJWKPJUCQ-AHJAKLPMSA-N -1 1 728.838 8.900 1 0 endogenous,in-man KKAFMM O=C(NC[C@@H]1C[C@@H](SCc2ccccc2-c2ccccc2)CN1C(=O)c1ccccc1C(=O)c1ccc(F)cc1)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000095537984 562754476 /nfs/dbraw/zinc/75/44/76/562754476.db2.gz JKBRMMKNLHNFOI-YWQLYGLQSA-N -1 1 771.961 8.999 1 0 KKAFMM COc1ccc(NC(=O)CCO[C@H]2CC[C@H]3[C@@H]4CCc5cc(OP(=O)(OCc6ccccc6)OCc6ccccc6)ccc5[C@H]4CC[C@]23C)c([O-])c1C(N)=O ZINC000095544875 562757999 /nfs/dbraw/zinc/75/79/99/562757999.db2.gz ZDOPABUPBWBXEN-MSKJUPFBSA-N -1 1 768.844 8.690 1 0 KKAFMM CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)[C@@H](Cc2nn[n-]n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 ZINC000095572779 562769497 /nfs/dbraw/zinc/76/94/97/562769497.db2.gz PDGUCDUDEBRWJB-UWSZBUKDSA-N -1 1 544.483 5.543 1 0 KKAFMM Cc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)n1 ZINC000095574676 562770061 /nfs/dbraw/zinc/77/00/61/562770061.db2.gz CMEWRHFEPNJBCW-ZYUWMNDKSA-N -1 1 605.739 5.747 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccc(Cl)cc2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095578100 562771155 /nfs/dbraw/zinc/77/11/55/562771155.db2.gz ZXKXVEWMJRDJIN-OLYPDVMZSA-N -1 1 625.169 6.697 1 0 KKAFMM COc1ccc(C2=NN(C(=O)c3cc(Br)ccc3[O-])[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000095579479 562771547 /nfs/dbraw/zinc/77/15/47/562771547.db2.gz GJOGYECQRKVKFY-OAQYLSRUSA-N -1 1 530.216 5.917 1 0 KKAFMM O=S(=O)([N-]c1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cccc(CN3CCC3)n2)cc1F ZINC000095582666 562772684 /nfs/dbraw/zinc/77/26/84/562772684.db2.gz SCPXFIBBBWHCMF-UHFFFAOYSA-N -1 1 566.467 5.845 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095599347 562777986 /nfs/dbraw/zinc/77/79/86/562777986.db2.gz YKSLXRUXKLNNEB-FMALNZMYSA-N -1 1 692.319 5.975 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C1=O ZINC000095599354 562777995 /nfs/dbraw/zinc/77/79/95/562777995.db2.gz VIOGDUQZNOFWDO-FILQNJKGSA-N -1 1 712.762 6.783 1 0 KKAFMM Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 ZINC000095599358 562778033 /nfs/dbraw/zinc/77/80/33/562778033.db2.gz VVMLJOLDPBRLSP-WYOWBBOASA-N -1 1 736.353 5.565 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600546 562779013 /nfs/dbraw/zinc/77/90/13/562779013.db2.gz MRJBAMIQPRJKPV-OEDABOJWSA-N -1 1 740.316 5.396 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095600801 562779197 /nfs/dbraw/zinc/77/91/97/562779197.db2.gz SSJOUEQPGSKUQN-FMNMDZGISA-N -1 1 769.283 7.119 1 0 KKAFMM C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095604266 562780899 /nfs/dbraw/zinc/78/08/99/562780899.db2.gz YKSLXRUXKLNNEB-WCPDHXNLSA-N -1 1 692.319 5.975 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc32)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1=O ZINC000095605768 562781732 /nfs/dbraw/zinc/78/17/32/562781732.db2.gz MDXCNNUEDCXFGI-MZXQNBQBSA-N -1 1 716.901 6.600 1 0 KKAFMM CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000095606846 562782461 /nfs/dbraw/zinc/78/24/61/562782461.db2.gz IKOJOIQLVMPFKK-UHFFFAOYSA-N -1 1 819.981 5.166 1 0 KKAFMM CC(C)(C)c1[nH]nc2c1[C@H](c1ccccc1OCc1nn[n-]n1)N(c1ccc(-c3ccsc3)cc1)C2=O ZINC000096177182 562792414 /nfs/dbraw/zinc/79/24/14/562792414.db2.gz ODRDXISBDWRQIB-DEOSSOPVSA-N -1 1 511.611 5.278 1 0 KKAFMM O=C([O-])CCCC[N@@H+](CCc1ccccc1OCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000096938318 562804488 /nfs/dbraw/zinc/80/44/88/562804488.db2.gz KJMQIQGZRNYQSS-UHFFFAOYSA-N -1 1 629.753 8.723 1 0 in-vitro KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000101258656 562810073 /nfs/dbraw/zinc/81/00/73/562810073.db2.gz VFFLYJLYWKMAOD-MUUNZHRXSA-N -1 1 519.663 6.372 1 0 KKAFMM CC(C)Oc1cc(Cl)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455571 562810793 /nfs/dbraw/zinc/81/07/93/562810793.db2.gz FGBOTPMNHNVKKB-FSRJSHLRSA-N -1 1 600.989 5.365 1 0 KKAFMM CC(C)Oc1cc(Cl)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455571 562810794 /nfs/dbraw/zinc/81/07/94/562810794.db2.gz FGBOTPMNHNVKKB-FSRJSHLRSA-N -1 1 600.989 5.365 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1)C1CC1)CCCCCC2 ZINC000101489580 562811008 /nfs/dbraw/zinc/81/10/08/562811008.db2.gz NAVUENWUQYYRDV-XMMPIXPASA-N -1 1 548.488 6.654 1 0 KKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1)Nc1cc3c(cc1-2)N[C@@H](c1ccccc1)C1C(=O)NC(=S)N=C31 ZINC000103130374 562814391 /nfs/dbraw/zinc/81/43/91/562814391.db2.gz MCIGBISCQSHLAF-VXKWHMMOSA-N -1 1 536.642 5.542 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@H](c3c(C)[n-][nH]c3=O)c3c4cc(C)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103154668 562814531 /nfs/dbraw/zinc/81/45/31/562814531.db2.gz LTTPABZYUPJTFW-QLWXXVCSSA-N -1 1 538.651 7.554 1 0 KKAFMM COc1ccc2[nH]c(-c3ccccc3)c([C@H](c3c(C)[n-][nH]c3=O)c3c4cc(C)ccc4[nH]c3-c3ccccc3)c2c1 ZINC000103154663 562814553 /nfs/dbraw/zinc/81/45/53/562814553.db2.gz LTTPABZYUPJTFW-BHDXBOSCSA-N -1 1 538.651 7.554 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103163065 562814587 /nfs/dbraw/zinc/81/45/87/562814587.db2.gz MARQXRRFXWDEPF-POURPWNDSA-N -1 1 529.043 7.890 1 0 KKAFMM Cc1[n-][nH]c(=O)c1[C@H](c1c2ccccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103163062 562814589 /nfs/dbraw/zinc/81/45/89/562814589.db2.gz MARQXRRFXWDEPF-BHBYDHKZSA-N -1 1 529.043 7.890 1 0 KKAFMM NC(=O)[C@]1(c2cc(C(=O)[O-])c(F)cn2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl ZINC000103227240 562817910 /nfs/dbraw/zinc/81/79/10/562817910.db2.gz BZDGXSLJPOLSJO-BJFLIPCPSA-N -1 1 528.411 5.365 1 0 KKAFMM COc1ccc(-c2nc3ncc(-c4csc(C(=O)[O-])c4)c(OCCCNC(=O)C4CCCC4)c3[nH]2)cc1 ZINC000103248066 562820064 /nfs/dbraw/zinc/82/00/64/562820064.db2.gz DGFPVDWEMXBLRG-UHFFFAOYSA-N -1 1 520.611 5.136 1 0 KKAFMM O=S(=O)([N-]c1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(Br)cc1 ZINC000103253392 562820538 /nfs/dbraw/zinc/82/05/38/562820538.db2.gz CFNZCXVUFFRRIQ-UHFFFAOYSA-N -1 1 563.481 5.244 1 0 KKAFMM O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1cccc(C[P@@](=O)([O-])O)c1 ZINC000103300748 562824967 /nfs/dbraw/zinc/82/49/67/562824967.db2.gz HQOQWRRFIWBDDO-UHFFFAOYSA-N -1 1 555.611 8.051 1 0 KKAFMM O=C(c1cnc2ccc(-c3cc(Cl)c([O-])c(Cl)c3)cc2c1Nc1ccc(CN2CCCC2)nc1)C1CC1 ZINC000114035184 562827060 /nfs/dbraw/zinc/82/70/60/562827060.db2.gz NPAAIXDDUBKEGW-UHFFFAOYSA-N -1 1 533.459 7.241 1 0 KKAFMM CN1CCC[C@H](n2cc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c([O-])c(Cl)c5)cc43)cn2)C1 ZINC000114037602 562827139 /nfs/dbraw/zinc/82/71/39/562827139.db2.gz DYGYGRPOZXQEEJ-FQEVSTJZSA-N -1 1 536.463 6.714 1 0 KKAFMM CCC(=O)c1cnc2ccc(-c3cc(Cl)c([O-])c(Cl)c3)cc2c1Nc1ccc(N2CCN(C)CC2)nc1 ZINC000114038590 562827342 /nfs/dbraw/zinc/82/73/42/562827342.db2.gz ABXRVNLCQOMBDX-UHFFFAOYSA-N -1 1 536.463 6.397 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc(Cl)c(Cl)c2)C1=O ZINC000114058912 562827469 /nfs/dbraw/zinc/82/74/69/562827469.db2.gz PRQDVCHEULTZPU-HSZRJFAPSA-N -1 1 615.398 6.884 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(OCC)cc2)C1=O ZINC000114058802 562827483 /nfs/dbraw/zinc/82/74/83/562827483.db2.gz PKAUYFNCUWSGKT-VWLOTQADSA-N -1 1 590.561 5.976 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(OCC)cc2)C1=O ZINC000114060015 562827558 /nfs/dbraw/zinc/82/75/58/562827558.db2.gz IAUYPBWLYMUNHS-MUUNZHRXSA-N -1 1 632.642 6.929 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4nn(Cc5ccc(Cl)cc5)cc4-c4ccc(F)c(F)c4F)CC3)OC2=O)cc1 ZINC000144534212 562836393 /nfs/dbraw/zinc/83/63/93/562836393.db2.gz MNCYNICARUQRQH-UHFFFAOYSA-N -1 1 611.020 6.359 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4nn(Cc5ccc(Cl)cc5)cc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000144544661 562836426 /nfs/dbraw/zinc/83/64/26/562836426.db2.gz LFSHDHCZFBPQMI-UHFFFAOYSA-N -1 1 611.020 6.359 1 0 KKAFMM CC(C)(C)n1cc(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c(-c2cc(F)c(F)cc2F)n1 ZINC000144587417 562836454 /nfs/dbraw/zinc/83/64/54/562836454.db2.gz MCUCWRKRPDOFLD-UHFFFAOYSA-N -1 1 542.558 5.412 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4cnn(-c5ccccc5)c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000144613431 562836490 /nfs/dbraw/zinc/83/64/90/562836490.db2.gz QZUWGLAQLKJWHH-UHFFFAOYSA-N -1 1 562.548 5.646 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4nc5ccccn5c4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1 ZINC000144615587 562836538 /nfs/dbraw/zinc/83/65/38/562836538.db2.gz LDEULCLTTPFIAR-UHFFFAOYSA-N -1 1 536.510 5.108 1 0 KKAFMM O=C([O-])[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000146522334 562838667 /nfs/dbraw/zinc/83/86/67/562838667.db2.gz LGQRYHJFERLFNG-HHHXNRCGSA-N -1 1 543.982 6.027 1 0 KKAFMM COc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCc4nn[n-]n4)cc3)C2=O)c1 ZINC000146703241 562838762 /nfs/dbraw/zinc/83/87/62/562838762.db2.gz QWLFOKHFURUCSA-ZLMSPKLFSA-N -1 1 613.807 6.270 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Nc2ncnc3cnc(N4CCCCC4)nc32)c1 ZINC000148250093 562840740 /nfs/dbraw/zinc/84/07/40/562840740.db2.gz UNMLLHCVKDSZNH-UHFFFAOYSA-N -1 1 618.764 5.392 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(F)(F)F)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000163176171 562849342 /nfs/dbraw/zinc/84/93/42/562849342.db2.gz OSOQQVRPRYQREM-RAHWXXEKSA-N -1 1 664.560 7.084 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000163903618 562849487 /nfs/dbraw/zinc/84/94/87/562849487.db2.gz MLPPUXCCOGKAGE-MUUNZHRXSA-N -1 1 646.625 6.301 1 0 KKAFMM O=C([O-])[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1nc2ccc(C=Cc3ccccc3)cc2[nH]1 ZINC000168996756 562851605 /nfs/dbraw/zinc/85/16/05/562851605.db2.gz QIJPKHCBKMSLCO-DHFJEHPKSA-N -1 1 517.585 5.738 1 0 KKAFMM CC(C)=CC[C@]12Oc3cc([O-])c(C4=C[C@@]5(C)C[C@@H](C4)c4ccc(O)cc4O5)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12 ZINC000169292189 562851987 /nfs/dbraw/zinc/85/19/87/562851987.db2.gz GJKQLIDFFREHGO-SPTKHGMHSA-N -1 1 570.594 5.529 1 0 KKAFMM C[C@@H](NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1)c1nn[n-]n1 ZINC000169313233 562855588 /nfs/dbraw/zinc/85/55/88/562855588.db2.gz SSFDSCROUPZZIQ-FSXKZGGMSA-N -1 1 666.698 8.129 1 0 KKAFMM COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc([N-]S(=O)(=O)c2cccc(-c3ccoc3)c2)cc1F ZINC000169344649 562861456 /nfs/dbraw/zinc/86/14/56/562861456.db2.gz PDVPMUDAAPKQBR-UHFFFAOYSA-N -1 1 633.698 6.337 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695852 562865876 /nfs/dbraw/zinc/86/58/76/562865876.db2.gz HDZGIVMLLWKRII-BJKOFHAPSA-N -1 1 515.553 6.511 1 0 KKAFMM COCCOc1ccccc1[C@H]1C(C(=O)CC(C)C)=C([O-])C(=O)N1c1ccc(SC(F)(F)F)cc1 ZINC000169696209 562865976 /nfs/dbraw/zinc/86/59/76/562865976.db2.gz HQLGEJDRWNHBBU-YADHBBJMSA-N -1 1 509.546 5.212 1 0 KKAFMM CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)[N-]c3ccc(N4CCCCC4)c(-c4ccco4)c3)c2)CC1 ZINC000169703438 562868754 /nfs/dbraw/zinc/86/87/54/562868754.db2.gz RBPGJVUYJCINIU-UHFFFAOYSA-N -1 1 658.843 5.663 1 0 KKAFMM O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)c1cc2ccc([O-])cc2oc1=O ZINC000205774566 562875921 /nfs/dbraw/zinc/87/59/21/562875921.db2.gz JSVQEFOTCCULDI-HEVIKAOCSA-N -1 1 668.706 5.273 1 0 KKAFMM CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)OCc1ccccc1 ZINC000205774905 562875932 /nfs/dbraw/zinc/87/59/32/562875932.db2.gz IFVIVIXQVQVFAL-UZGNFBRWSA-N -1 1 767.839 5.414 1 0 KKAFMM CN1CCC[C@H]1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c([O-])c(Cl)c4)cc32)nc1 ZINC000219357407 562878092 /nfs/dbraw/zinc/87/80/92/562878092.db2.gz USSOHUGRIRYOJH-VWLOTQADSA-N -1 1 533.459 7.412 1 0 KKAFMM CN1CCC[C@@H]1c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c([O-])c(Cl)c4)cc32)nc1 ZINC000219357339 562878121 /nfs/dbraw/zinc/87/81/21/562878121.db2.gz USSOHUGRIRYOJH-RUZDIDTESA-N -1 1 533.459 7.412 1 0 KKAFMM COc1ccc([C@H]2SCC(=O)N2n2c(Cc3ccccc3Nc3c(Cl)cccc3Cl)n[n-]c2=S)cc1 ZINC000299829114 562884735 /nfs/dbraw/zinc/88/47/35/562884735.db2.gz KOJGLQXUZFPYAE-XMMPIXPASA-N -1 1 558.516 6.501 1 0 KKAFMM C[C@]1(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)Nc2ccccn2)C2CC2)C1=O ZINC000299831372 562885559 /nfs/dbraw/zinc/88/55/59/562885559.db2.gz IOERNUZYYASLES-MFTQKCFDSA-N -1 1 616.567 6.147 1 0 KKAFMM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccccc2C(F)(F)F)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000299841038 562888736 /nfs/dbraw/zinc/88/87/36/562888736.db2.gz XMYJUZZHKNADLY-FUMQJTLXSA-N -1 1 666.650 5.122 1 0 KKAFMM CC(/C=C/CCCC/C=C/c1oc(=O)c(C)c([O-])c1C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)CCc1ccccc1 ZINC000299855834 562891791 /nfs/dbraw/zinc/89/17/91/562891791.db2.gz GPQHHXQFVXQFFW-JBVYFBROSA-N -1 1 504.711 7.860 1 0 KKAFMM Cc1ccccc1CN(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O ZINC000299871620 562895758 /nfs/dbraw/zinc/89/57/58/562895758.db2.gz YXEDNUNRQAJMBO-UHFFFAOYSA-N -1 1 629.623 5.817 1 0 KKAFMM O=S(=O)([N-]c1cc(-c2cc3c(ncnc3-c3ccncc3)s2)cnc1Cl)c1ccc(Cl)s1 ZINC000473119706 562899272 /nfs/dbraw/zinc/89/92/72/562899272.db2.gz MGPZMIFXUOWABF-UHFFFAOYSA-N -1 1 520.448 5.984 1 0 KKAFMM CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653663427 562905894 /nfs/dbraw/zinc/90/58/94/562905894.db2.gz JDCIEFIUBZKMJE-UHFFFAOYSA-N -1 1 516.597 6.370 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N1c2ccc(-c3nc4ccc(Cl)cc4cc3CO)cc2CC[C@H]1c1cccnc1 ZINC000653664884 562905972 /nfs/dbraw/zinc/90/59/72/562905972.db2.gz HUZNUFRXRYRKLQ-NDEPHWFRSA-N -1 1 538.003 6.188 1 0 KKAFMM Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653671232 562906145 /nfs/dbraw/zinc/90/61/45/562906145.db2.gz SGRGQOHGSQPUKI-UHFFFAOYSA-N -1 1 599.681 5.797 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCc6ccccc6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000653701032 562907432 /nfs/dbraw/zinc/90/74/32/562907432.db2.gz GQPSVVAMVNMEAC-DLFZDVPBSA-N -1 1 570.550 5.038 1 0 KKAFMM CCCCOc1cc([O-])c2c(=O)c(OCCCC)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653701037 562907465 /nfs/dbraw/zinc/90/74/65/562907465.db2.gz GSMSNEOZIULMAW-MVSFAKPFSA-N -1 1 592.641 6.111 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000653710299 562908107 /nfs/dbraw/zinc/90/81/07/562908107.db2.gz QOCQTZCBAURYRG-YYUORTDYSA-N -1 1 587.521 5.811 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1 ZINC000653710299 562908108 /nfs/dbraw/zinc/90/81/08/562908108.db2.gz QOCQTZCBAURYRG-YYUORTDYSA-N -1 1 587.521 5.811 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1cc([O-])c2c(c1)occ(-c1ccc(O)cc1)c2=O ZINC000653713234 562908217 /nfs/dbraw/zinc/90/82/17/562908217.db2.gz JMRUULHANBNOHL-YMUVDJRFSA-N -1 1 553.504 5.614 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])c(-c3ccc(O)cc3)coc-2c1 ZINC000653713234 562908218 /nfs/dbraw/zinc/90/82/18/562908218.db2.gz JMRUULHANBNOHL-YMUVDJRFSA-N -1 1 553.504 5.614 1 0 KKAFMM COC(=O)[C@H](Cc1ccccc1)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1 ZINC000653714719 562908442 /nfs/dbraw/zinc/90/84/42/562908442.db2.gz FYQBBUXBNJHKDJ-NBKHBDGKSA-N -1 1 587.521 5.811 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccc(O)cc3)oc-2c1 ZINC000653714809 562908445 /nfs/dbraw/zinc/90/84/45/562908445.db2.gz NJYJLZHENCTSPI-NXTAUOLQSA-N -1 1 553.504 5.614 1 0 KKAFMM CC(C)[C@@H](N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)[P@](=O)([O-])O ZINC000653716023 562908501 /nfs/dbraw/zinc/90/85/01/562908501.db2.gz UHXPHVQOXYZQPP-VWLOTQADSA-N -1 1 521.547 5.053 1 0 KKAFMM Cc1cc(S(=O)(=O)NCc2ccccc2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653754940 562910870 /nfs/dbraw/zinc/91/08/70/562910870.db2.gz ZKVGLUXDMKCWIO-UHFFFAOYSA-N -1 1 579.678 5.794 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc3ccc(Cl)cc3cc2CO)cc1 ZINC000653758322 562911122 /nfs/dbraw/zinc/91/11/22/562911122.db2.gz BKDNQJWYCYZJSK-UHFFFAOYSA-N -1 1 511.965 5.701 1 0 KKAFMM CN(Cc1cccc2cnccc21)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653762380 562911448 /nfs/dbraw/zinc/91/14/48/562911448.db2.gz OIPNSXJGLDPDND-UHFFFAOYSA-N -1 1 523.614 5.827 1 0 KKAFMM Cc1cc2ccccc2nc1-c1ccc(N(Cc2ccc(-c3ccccc3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653775777 562911907 /nfs/dbraw/zinc/91/19/07/562911907.db2.gz BVIIKRMPOJEIEH-UHFFFAOYSA-N -1 1 536.631 8.135 1 0 KKAFMM CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)[O-])[C@H](O)[C@@H]2C=C[C@H]3[C@@H](Cc4ccnc(N)c4)C[C@@H](Cc4cc(CC)c[nH]4)[C@@]3(O)C2)[C@H](O)C1 ZINC000085492452 565127295 /nfs/dbraw/zinc/12/72/95/565127295.db2.gz HTILLVOIYRQUAZ-YPXPRVNZSA-N -1 1 674.947 6.831 1 0 biogenic,in-vitro KKAFMM COc1c([O-])c(CCc2cccc3c4cc[nH]c4ccc23)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCC1(O)CCCC1 ZINC000103533174 565194643 /nfs/dbraw/zinc/19/46/43/565194643.db2.gz ZUPBYRFVHACCSW-UHFFFAOYSA-N -1 1 604.679 7.159 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253656127 551089381 /nfs/dbraw/zinc/08/93/81/551089381.db2.gz SQCUILFEAKKVAC-TZBSWOFLSA-N -1 1 584.643 6.014 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253656127 551089383 /nfs/dbraw/zinc/08/93/83/551089383.db2.gz SQCUILFEAKKVAC-TZBSWOFLSA-N -1 1 584.643 6.014 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000101107070 551089647 /nfs/dbraw/zinc/08/96/47/551089647.db2.gz NPMZBYQQJWHAEW-ZILOHOTNSA-N -1 1 585.631 6.477 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000101107070 551089649 /nfs/dbraw/zinc/08/96/49/551089649.db2.gz NPMZBYQQJWHAEW-ZILOHOTNSA-N -1 1 585.631 6.477 1 0 KKAFMM CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1 ZINC000003831999 561683521 /nfs/dbraw/zinc/68/35/21/561683521.db2.gz RTXCQPDBXIDIQX-JHOBJCJYSA-N -1 1 508.618 6.200 1 0 KKAFMM CCOc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1 ZINC000003953114 561690673 /nfs/dbraw/zinc/69/06/73/561690673.db2.gz RNNCMVHNZGHSLY-ICTSCBFQSA-N -1 1 544.648 5.419 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000003963179 561691313 /nfs/dbraw/zinc/69/13/13/561691313.db2.gz JXOWRNXJRPAHHY-UHFFFAOYSA-N -1 1 589.456 5.828 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000003963179 561691314 /nfs/dbraw/zinc/69/13/14/561691314.db2.gz JXOWRNXJRPAHHY-UHFFFAOYSA-N -1 1 589.456 5.828 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@H]4c4cccs4)n3)cc2)ccc1Cl ZINC000005579526 561696975 /nfs/dbraw/zinc/69/69/75/561696975.db2.gz FAPUZTLWQADRQD-FATZIPQQSA-N -1 1 578.162 6.502 1 0 KKAFMM CN(CCOc1ccc(C[C@H](Nc2ccncc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000012358118 561710327 /nfs/dbraw/zinc/71/03/27/561710327.db2.gz GIVAHXDXIGPVBU-MHZLTWQESA-N -1 1 536.588 5.077 1 0 KKAFMM Cc1cc(C)c(-c2nc(CCC34CC5CC(CC(C5)C3)C4)c(C(=O)Nc3ccc(C)c(C(=O)[O-])c3)[nH]2)c(C)c1 ZINC000013674725 561723908 /nfs/dbraw/zinc/72/39/08/561723908.db2.gz MYYQAPSPAKFHPX-UHFFFAOYSA-N -1 1 525.693 7.410 1 0 KKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12Oc3cc([O-])cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12 ZINC000014690552 561739823 /nfs/dbraw/zinc/73/98/23/561739823.db2.gz CPWWQVCCRBAKMX-KHAFAKOJSA-N -1 1 506.595 6.164 1 0 in-vitro KKAFMM CCCC[NH+](CCCC)CCCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964444 561749272 /nfs/dbraw/zinc/74/92/72/561749272.db2.gz HUNXNCJAZUBETG-UHFFFAOYSA-N -1 1 515.720 5.769 1 0 KKAFMM O=C1N(Cc2ccccc2)[C@@H](Cc2ccccc2)[P@@](=O)([O-])[C@@H](Cc2ccccc2)N1Cc1ccccc1 ZINC000015746080 561752910 /nfs/dbraw/zinc/75/29/10/561752910.db2.gz VDKNGIRBKVESJN-RNPORBBMSA-N -1 1 510.574 6.532 1 0 KKAFMM CC[C@@H](c1cc(I)c([O-])c(I)c1)[C@H](CC)c1ccc(O)c(I)c1 ZINC000025965158 561762980 /nfs/dbraw/zinc/76/29/80/561762980.db2.gz UJNOMSBKKJBHLS-OLZOCXBDSA-N -1 1 648.060 6.599 1 0 KKAFMM CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1cc(I)c([O-])c(I)c1 ZINC000025965195 561763011 /nfs/dbraw/zinc/76/30/11/561763011.db2.gz XSNGJBZHZLOGBN-GJZGRUSLSA-N -1 1 522.164 5.994 1 0 KKAFMM O=C([O-])[C@H](Cc1cc(I)c(O)c(I)c1)c1ccc2ccccc2c1 ZINC000026502912 561795870 /nfs/dbraw/zinc/79/58/70/561795870.db2.gz XKFVNVJOVGLBEF-OAHLLOKOSA-N -1 1 544.126 5.166 1 0 KKAFMM CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026734208 561817160 /nfs/dbraw/zinc/81/71/60/561817160.db2.gz UZLGCGLUDIIKAU-UKJJDJLKSA-N -1 1 607.732 6.731 1 0 KKAFMM COc1ccccc1N1CCN(CC[C@H](Oc2ccc(NC(=O)c3ccccc3OCCCC(=O)[O-])cc2)c2ccc(C)cc2)CC1 ZINC000026748501 561819252 /nfs/dbraw/zinc/81/92/52/561819252.db2.gz FLNMMUJYTWBGSI-UMSFTDKQSA-N -1 1 637.777 6.832 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000026975337 561830845 /nfs/dbraw/zinc/83/08/45/561830845.db2.gz PNFBECCMNQTCOM-JGUAVLEPSA-N -1 1 529.658 6.677 1 0 KKAFMM CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC(C)C)cc1 ZINC000027191420 561843527 /nfs/dbraw/zinc/84/35/27/561843527.db2.gz LZIKFQTYKMMZSV-FUKIBTTHSA-N -1 1 558.675 5.807 1 0 KKAFMM COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 ZINC000027194847 561844091 /nfs/dbraw/zinc/84/40/91/561844091.db2.gz HFWWOBMAMIJJEP-KPLXGGORSA-N -1 1 544.648 5.169 1 0 KKAFMM O=C([O-])C[C@H]1c2ccccc2C(=O)N(CC(=O)NCc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)c2ccccc21 ZINC000027519757 561863280 /nfs/dbraw/zinc/86/32/80/561863280.db2.gz VMJJAYVWERGZRL-VWLOTQADSA-N -1 1 565.029 5.767 1 0 KKAFMM CCCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000027564356 561871837 /nfs/dbraw/zinc/87/18/37/561871837.db2.gz JFFOBJGPRWMFLL-UHFFFAOYSA-N -1 1 502.621 6.291 1 0 KKAFMM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc([O-])c1Cl ZINC000027853648 561886342 /nfs/dbraw/zinc/88/63/42/561886342.db2.gz AGGNYZIJBXLTGB-XTEPFMGCSA-N -1 1 577.146 6.221 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@](=O)([O-])CNCc1ccccc1)C(=O)Nc1ccccc1 ZINC000028230306 561908935 /nfs/dbraw/zinc/90/89/35/561908935.db2.gz IOVJYYHXSIOAJG-PXJZQJOASA-N -1 1 549.652 5.423 1 0 KKAFMM Cc1cc([C@]2(c3ccccc3)C(=O)Nc3ccccc32)c([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1O ZINC000028459954 561924916 /nfs/dbraw/zinc/92/49/16/561924916.db2.gz WZJLIRPGSBKRGQ-MGBGTMOVSA-N -1 1 562.647 6.580 1 0 KKAFMM O=C([O-])c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3nc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 ZINC000028526210 561932000 /nfs/dbraw/zinc/93/20/00/561932000.db2.gz QCGPMBNKFXKERT-MFGGKWOPSA-N -1 1 619.722 5.187 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(Cl)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028526958 561932289 /nfs/dbraw/zinc/93/22/89/561932289.db2.gz WWOAFYMISUXXEG-UHFFFAOYSA-N -1 1 522.053 5.523 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(Cl)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028526958 561932291 /nfs/dbraw/zinc/93/22/91/561932291.db2.gz WWOAFYMISUXXEG-UHFFFAOYSA-N -1 1 522.053 5.523 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(C(F)(F)F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)CC1 ZINC000028528796 561933322 /nfs/dbraw/zinc/93/33/22/561933322.db2.gz ZMRVHKODSZAOOF-UHFFFAOYSA-N -1 1 555.605 5.888 1 0 KKAFMM CC(C)(C)C1CCC2(CN(c3ccc(C(F)(F)F)cc3)C(=O)N2Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)CC1 ZINC000028528796 561933324 /nfs/dbraw/zinc/93/33/24/561933324.db2.gz ZMRVHKODSZAOOF-UHFFFAOYSA-N -1 1 555.605 5.888 1 0 KKAFMM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2 ZINC000028640711 561942875 /nfs/dbraw/zinc/94/28/75/561942875.db2.gz LVTCEBCCLKRNQN-SFHVURJKSA-N -1 1 500.979 5.697 1 0 KKAFMM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000028640711 561942877 /nfs/dbraw/zinc/94/28/77/561942877.db2.gz LVTCEBCCLKRNQN-SFHVURJKSA-N -1 1 500.979 5.697 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3ccc(NCC4CC4)nc3)c2n1C ZINC000028710610 561951476 /nfs/dbraw/zinc/95/14/76/561951476.db2.gz DHTQJEBRMWQBQR-UHFFFAOYSA-N -1 1 618.760 5.577 1 0 KKAFMM CC[C@@H](OC(=O)C=Cc1ccccc1)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029237053 562009722 /nfs/dbraw/zinc/00/97/22/562009722.db2.gz FIYBDGDHQKAAGT-IENJSVCTSA-N -1 1 527.524 5.963 1 0 KKAFMM NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCCC(=O)[O-])cc(Br)c3[O-])c(Cc3ccccc3)c2c1 ZINC000029478009 562026644 /nfs/dbraw/zinc/02/66/44/562026644.db2.gz UDURDZYWNVFIOM-UHFFFAOYSA-N -1 1 506.400 5.585 1 0 KKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@H](COc1ccc(CCC(=O)OC)cc1)c1ccccc1 ZINC000038149596 562065991 /nfs/dbraw/zinc/06/59/91/562065991.db2.gz UUUSQFKWCMPEFI-RUZDIDTESA-N -1 1 603.987 7.404 1 0 KKAFMM COc1c([O-])c(C2(c3cc[nH]c3)CCCCC2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO ZINC000103533282 560050839 /nfs/dbraw/zinc/05/08/39/560050839.db2.gz VEUXHNZQKZOMPJ-UHFFFAOYSA-N -1 1 504.559 5.005 1 0 biogenic,in-vitro KKAFMM Cc1cc(O[C@H](CCC(F)(F)F)c2ccc(C(=O)NCc3nn[n-]n3)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1 ZINC000043174816 562646586 /nfs/dbraw/zinc/64/65/86/562646586.db2.gz ZQTIEFGJUPAYBC-AREMUKBSSA-N -1 1 565.640 7.174 1 0 KKAFMM O=S(=O)([N-]c1cccc(OCc2ccc3ccccc3n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043409128 562648228 /nfs/dbraw/zinc/64/82/28/562648228.db2.gz LMPWHRFTUYENGE-UHFFFAOYSA-N -1 1 526.458 6.652 1 0 KKAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[n-]c1=O ZINC000045386550 562662435 /nfs/dbraw/zinc/66/24/35/562662435.db2.gz MDCRHJXXCIPVLJ-UHFFFAOYSA-N -1 1 503.238 6.014 1 0 KKAFMM CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045388833 562662447 /nfs/dbraw/zinc/66/24/47/562662447.db2.gz WQHOKEILIKEBDA-HBGVWJBISA-N -1 1 517.514 6.920 1 0 KKAFMM CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045388833 562662448 /nfs/dbraw/zinc/66/24/48/562662448.db2.gz WQHOKEILIKEBDA-HBGVWJBISA-N -1 1 517.514 6.920 1 0 KKAFMM CC(C)c1cc(C(C)C)c(S(=O)(=O)[N-]c2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c(C(C)C)c1 ZINC000049777089 562679649 /nfs/dbraw/zinc/67/96/49/562679649.db2.gz LLVIFFLKXVFNND-UHFFFAOYSA-N -1 1 637.743 10.021 1 0 KKAFMM COC(=O)c1c(Br)cc(Br)cc1OC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000066079855 562710674 /nfs/dbraw/zinc/71/06/74/562710674.db2.gz SBLGGBOZBFRLPX-UHFFFAOYSA-N -1 1 604.203 5.462 1 0 KKAFMM COC(=O)c1c(Br)cc(Br)cc1OC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000066079855 562710675 /nfs/dbraw/zinc/71/06/75/562710675.db2.gz SBLGGBOZBFRLPX-UHFFFAOYSA-N -1 1 604.203 5.462 1 0 KKAFMM Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NC(C)C)n1 ZINC000071317102 562718143 /nfs/dbraw/zinc/71/81/43/562718143.db2.gz HGPBYJVORXGXAU-UHFFFAOYSA-N -1 1 616.591 5.290 1 0 KKAFMM N[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccc(Cl)cc1 ZINC000072118402 562723492 /nfs/dbraw/zinc/72/34/92/562723492.db2.gz PYTGMSRRPHWOFX-WEZIJMHWSA-N -1 1 636.148 6.397 1 0 KKAFMM O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000073139882 562733577 /nfs/dbraw/zinc/73/35/77/562733577.db2.gz PAPFEVGTAKFXTE-UHFFFAOYSA-N -1 1 617.937 8.642 1 0 KKAFMM CCc1cc(CN2CC(C(=O)[O-])C2)sc1-c1noc(-c2ccc(Oc3ccccc3C(C)C)cc2)n1 ZINC000073280947 562737524 /nfs/dbraw/zinc/73/75/24/562737524.db2.gz YMRRPAIETNTXMA-UHFFFAOYSA-N -1 1 503.624 6.460 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)[C@@H](C)S[C@@H]4c4cccc(Oc5ccccc5)c4)n3)cc2)ccc1Cl ZINC000082178800 562741810 /nfs/dbraw/zinc/74/18/10/562741810.db2.gz RVGFVNHBHQISPF-PLTNMMHCSA-N -1 1 664.230 8.232 1 0 KKAFMM CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)[O-])c[nH]4)c3)cc(C(F)(F)F)c2)CC1 ZINC000084652349 562746476 /nfs/dbraw/zinc/74/64/76/562746476.db2.gz FWZMHIPXROINAE-NTFVMDSBSA-N -1 1 630.627 5.972 1 0 KKAFMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc43)c2)cc1 ZINC000084710877 562750560 /nfs/dbraw/zinc/75/05/60/562750560.db2.gz AJKBVOKBNKWIQX-UHFFFAOYSA-N -1 1 524.598 6.344 1 0 KKAFMM CC[NH2+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-] ZINC000095538319 562754671 /nfs/dbraw/zinc/75/46/71/562754671.db2.gz HRNSODLWWQUGEP-AWEZNQCLSA-N -1 1 804.926 5.208 1 0 KKAFMM COC(=O)[C@H](CC[NH+](C)C)N(C)C(=O)c1c(C)cc(-c2cccc([N-]S(=O)(=O)c3cc(C)c(Cl)cc3C)c2)cc1C ZINC000095573924 562769782 /nfs/dbraw/zinc/76/97/82/562769782.db2.gz ONGHAXDNZOLURJ-MHZLTWQESA-N -1 1 600.181 5.607 1 0 KKAFMM COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc([N-]S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)C2)cc1OC ZINC000095574969 562770132 /nfs/dbraw/zinc/77/01/32/562770132.db2.gz AKBDWYUXOMPCLP-HSZRJFAPSA-N -1 1 547.555 5.221 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2cccc(N)n2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095576271 562770586 /nfs/dbraw/zinc/77/05/86/562770586.db2.gz BOSCQDUQHRTOIS-FXIAJICWSA-N -1 1 606.727 5.021 1 0 KKAFMM CC(=O)Nc1nc(-c2c(C3CCCC3)c3ccc(C(=O)N[C@@]4(C(=O)Nc5ccc(/C=C/C(=O)[O-])cc5)CCN(C)C4)cc3n2C)cs1 ZINC000095580340 562771830 /nfs/dbraw/zinc/77/18/30/562771830.db2.gz DJOSZZAKXLZMRU-LUEPDXIGSA-N -1 1 654.793 5.458 1 0 KKAFMM C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095603438 562780577 /nfs/dbraw/zinc/78/05/77/562780577.db2.gz YKSLXRUXKLNNEB-PIMCHDTMSA-N -1 1 692.319 5.975 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3cccs3)cc2C1=O ZINC000095825765 562789305 /nfs/dbraw/zinc/78/93/05/562789305.db2.gz BXTVDZFZASASBZ-BSFYYBBGSA-N -1 1 687.881 5.205 1 0 KKAFMM O=C([O-])CC1CCC(c2ccc(-c3nc4ccc(NC(=O)c5cc6ccccc6s5)cc4[nH]3)cc2)CC1 ZINC000096273593 562794609 /nfs/dbraw/zinc/79/46/09/562794609.db2.gz PCSXYRSHKPKVFX-UHFFFAOYSA-N -1 1 509.631 7.445 1 0 KKAFMM Cc1cn([C@H]2CCCN([C@@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O ZINC000098208384 562806012 /nfs/dbraw/zinc/80/60/12/562806012.db2.gz IYCZAWHAUDFBFO-CVDCTZTESA-N -1 1 544.023 5.552 1 0 in-vitro KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(N(CCc3ccccc3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000100764207 562807766 /nfs/dbraw/zinc/80/77/66/562807766.db2.gz ZFGPFFIJAJKYDP-JGCGQSQUSA-N -1 1 583.750 6.984 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@H](c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831382 562808144 /nfs/dbraw/zinc/80/81/44/562808144.db2.gz KKGVSJKUAVTHHA-NDEPHWFRSA-N -1 1 537.653 6.511 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c1)C1CC1)CCCCCC2 ZINC000101170143 562809605 /nfs/dbraw/zinc/80/96/05/562809605.db2.gz VKFZRZZTZMBOEB-XMMPIXPASA-N -1 1 547.595 6.366 1 0 KKAFMM CC(C)n1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nnn[n-]3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455502 562810737 /nfs/dbraw/zinc/81/07/37/562810737.db2.gz UAJYUCYPYHUASE-WGPBWIAQSA-N -1 1 605.408 6.275 1 0 KKAFMM CC(C)n1c2cc(Cl)c(Cl)cc2n(Cc2ccc(C(=O)Nc3nn[n-]n3)cc2)c1=Nc1ccc(OC(F)(F)F)cc1 ZINC000101455502 562810738 /nfs/dbraw/zinc/81/07/38/562810738.db2.gz UAJYUCYPYHUASE-WGPBWIAQSA-N -1 1 605.408 6.275 1 0 KKAFMM CCc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455552 562810783 /nfs/dbraw/zinc/81/07/83/562810783.db2.gz HSTGPLBUAKBMNV-BFYITVNDSA-N -1 1 576.627 5.905 1 0 KKAFMM CCc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(C(C)(C)C)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455552 562810784 /nfs/dbraw/zinc/81/07/84/562810784.db2.gz HSTGPLBUAKBMNV-BFYITVNDSA-N -1 1 576.627 5.905 1 0 KKAFMM CCc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455543 562810786 /nfs/dbraw/zinc/81/07/86/562810786.db2.gz CQYDBHOKXJAPLY-NQUVTRGKSA-N -1 1 604.515 5.506 1 0 KKAFMM CCc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455543 562810787 /nfs/dbraw/zinc/81/07/87/562810787.db2.gz CQYDBHOKXJAPLY-NQUVTRGKSA-N -1 1 604.515 5.506 1 0 KKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(N(CC3CC3)S(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2 ZINC000102168515 562812818 /nfs/dbraw/zinc/81/28/18/562812818.db2.gz GFPIODUBTGMVKY-MUUNZHRXSA-N -1 1 533.690 6.152 1 0 KKAFMM CN1CCN(c2ccc(-c3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c([O-])c(Cl)c5)cc43)cc2)CC1 ZINC000114036751 562827192 /nfs/dbraw/zinc/82/71/92/562827192.db2.gz UXEYELWVEBSVQY-UHFFFAOYSA-N -1 1 532.471 6.926 1 0 KKAFMM CN1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c([O-])c(Cl)c5)cc43)cn2)CC1 ZINC000114038201 562827213 /nfs/dbraw/zinc/82/72/13/562827213.db2.gz DWGBVIYEJLUOLC-UHFFFAOYSA-N -1 1 548.474 6.397 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O ZINC000114059121 562827467 /nfs/dbraw/zinc/82/74/67/562827467.db2.gz NYDAVMSZHKTMQJ-DEOSSOPVSA-N -1 1 560.535 5.886 1 0 KKAFMM CCOc1cc(CN2CC[C@]3(C2)CN(c2ccc(C(=O)[O-])cc2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1 ZINC000114357180 562828185 /nfs/dbraw/zinc/82/81/85/562828185.db2.gz WQVFDDFUHKIRJS-PMERELPUSA-N -1 1 534.584 5.590 1 0 KKAFMM CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[n-]n1)C(=O)C2 ZINC000118790536 562830586 /nfs/dbraw/zinc/83/05/86/562830586.db2.gz FOCZOWVAISYOAB-NDEPHWFRSA-N -1 1 534.016 5.217 1 0 in-vitro KKAFMM CC(C)[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000140235431 562832937 /nfs/dbraw/zinc/83/29/37/562832937.db2.gz WXHNDUQKMPKVNA-XMEWBWSMSA-N -1 1 610.590 6.398 1 0 KKAFMM CCCCn1nc(Cc2cc(F)c(F)cc2F)c(CN2CCC3(CN(c4ccc(C(=O)[O-])cc4)C(=O)O3)CC2)c1Cl ZINC000144603323 562836443 /nfs/dbraw/zinc/83/64/43/562836443.db2.gz JNPBVXJSQFXUEE-UHFFFAOYSA-N -1 1 591.030 6.034 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(C2CCCCC2)=NC12CCC(C(C)(C)C)CC2 ZINC000146462890 562838564 /nfs/dbraw/zinc/83/85/64/562838564.db2.gz PTRTYSISBCSORS-XSUYSUAISA-N -1 1 589.829 6.793 1 0 KKAFMM CC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[n-]n2)cc1 ZINC000147355998 562839291 /nfs/dbraw/zinc/83/92/91/562839291.db2.gz UDQQEELCEYXDFO-IZOCZUFSSA-N -1 1 638.644 7.178 1 0 KKAFMM C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000150535297 562843921 /nfs/dbraw/zinc/84/39/21/562843921.db2.gz UNHQPQAZOJFQIT-FMNMDZGISA-N -1 1 756.771 5.910 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537529 562844010 /nfs/dbraw/zinc/84/40/10/562844010.db2.gz XDGDPJLHUMZQBN-QLKHQFKLSA-N -1 1 884.505 8.402 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6Cl)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl ZINC000150537532 562844015 /nfs/dbraw/zinc/84/40/15/562844015.db2.gz XDGDPJLHUMZQBN-IKCXEYKWSA-N -1 1 884.505 8.402 1 0 KKAFMM O=S(=O)([N-]c1ccc2c(c1)N(c1ccccc1)[C@@H]1C=C(NS(=O)(=O)c3ccc(Br)cc3)C=CC1=N2)c1ccc(Br)cc1 ZINC000150561496 562844909 /nfs/dbraw/zinc/84/49/09/562844909.db2.gz OSMCLPSRQIOKOE-GDLZYMKVSA-N -1 1 726.472 7.037 1 0 KKAFMM CCN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@]12C[C@@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)[N-]S(=O)(=O)N(C)C)cc3n1C2 ZINC000150598307 562846826 /nfs/dbraw/zinc/84/68/26/562846826.db2.gz MTTZZZXOFXUQFU-GHJADWOBSA-N -1 1 673.880 5.083 1 0 KKAFMM C=Cc1cc([C@H](N)C(=O)Nc2cccc(C(=O)[N-]S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)ccc1Oc1cc(OC)nc(-c2ccccc2)n1 ZINC000150599565 562847038 /nfs/dbraw/zinc/84/70/38/562847038.db2.gz VJKQLVIYEIGYOL-HKBQPEDESA-N -1 1 703.699 6.364 1 0 KKAFMM CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])cc1 ZINC000163687846 562849421 /nfs/dbraw/zinc/84/94/21/562849421.db2.gz UBVFEVVNFNKDNY-UHFFFAOYSA-N -1 1 651.814 6.191 1 0 KKAFMM CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)[O-])c(Cl)c1 ZINC000163892879 562849449 /nfs/dbraw/zinc/84/94/49/562849449.db2.gz QGATUSVXNWAPRF-UHFFFAOYSA-N -1 1 686.259 6.844 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CCN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c1 ZINC000164574682 562849657 /nfs/dbraw/zinc/84/96/57/562849657.db2.gz HCAQPWPAUIJXRT-PMERELPUSA-N -1 1 652.632 7.541 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1 ZINC000164849806 562849760 /nfs/dbraw/zinc/84/97/60/562849760.db2.gz CINWDGRLSZBYBJ-SSEXGKCCSA-N -1 1 682.614 6.886 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000164843696 562849790 /nfs/dbraw/zinc/84/97/90/562849790.db2.gz SRRYEWKQTKBUQA-LJAQVGFWSA-N -1 1 638.605 7.498 1 0 KKAFMM CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)[N-]S(=O)(=O)c4cnc(OCC5(F)CCOCC5)c(Cl)c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)CO1 ZINC000165369130 562850158 /nfs/dbraw/zinc/85/01/58/562850158.db2.gz YKXWVINJJLNQNY-UHFFFAOYSA-N -1 1 890.262 7.602 1 0 KKAFMM Cc1cc2nc(-c3c(F)c(F)c(-c4cccc(OCc5ccccc5)c4)c(F)c3F)[nH]c2c(C(=O)[O-])c1 ZINC000168577299 562851501 /nfs/dbraw/zinc/85/15/01/562851501.db2.gz GNXONVGAKKOVMS-UHFFFAOYSA-N -1 1 506.455 7.039 1 0 KKAFMM CC(C)CC(=O)C1=C([O-])C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1ccccc1OC(F)(F)F ZINC000169695825 562865793 /nfs/dbraw/zinc/86/57/93/562865793.db2.gz WSHDHVOHIMZCSW-PKTZIBPZSA-N -1 1 501.526 6.202 1 0 KKAFMM Cc1ccc(-c2ccc(N3C(=O)C([O-])=C(C(=O)CC(C)C)[C@@H]3c3ccccc3OC(F)(F)F)cc2)s1 ZINC000169695850 562865886 /nfs/dbraw/zinc/86/58/86/562865886.db2.gz HDZGIVMLLWKRII-ZEQRLZLVSA-N -1 1 515.553 6.511 1 0 KKAFMM CN1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c([O-])c(Cl)c5)cc43)cn2)CC1 ZINC000219345397 562878052 /nfs/dbraw/zinc/87/80/52/562878052.db2.gz DOCSOGHWTFJMLQ-UHFFFAOYSA-N -1 1 532.019 5.883 1 0 KKAFMM O=C1CS[C@@H](c2cccs2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299831446 562885585 /nfs/dbraw/zinc/88/55/85/562885585.db2.gz PVXMBSAGGKXACH-NRFANRHFSA-N -1 1 534.519 6.554 1 0 KKAFMM O=C1CS[C@@H](c2ccccc2)N1n1c(=S)[n-]nc1Cc1ccccc1Nc1c(Cl)cccc1Cl ZINC000299832139 562885773 /nfs/dbraw/zinc/88/57/73/562885773.db2.gz RZGHJTZDLCYUBD-QHCPKHFHSA-N -1 1 528.490 6.492 1 0 KKAFMM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000299838798 562887946 /nfs/dbraw/zinc/88/79/46/562887946.db2.gz RDGGAUJCTPSLIS-HNMNOHOESA-N -1 1 648.713 5.256 1 0 KKAFMM Cn1c(Cl)c(Cl)c(-n2c(C(=O)c3ccccc3O)cc(Cl)c2Cl)c1C(=O)c1ccccc1[O-] ZINC000299859513 562892761 /nfs/dbraw/zinc/89/27/61/562892761.db2.gz FUVCTKKHFRCPPO-UHFFFAOYSA-N -1 1 524.187 6.303 1 0 KKAFMM Cn1c(Cl)c(Cl)c(-n2c(C(=O)c3ccccc3[O-])cc(Cl)c2Cl)c1C(=O)c1ccccc1O ZINC000299859513 562892762 /nfs/dbraw/zinc/89/27/62/562892762.db2.gz FUVCTKKHFRCPPO-UHFFFAOYSA-N -1 1 524.187 6.303 1 0 KKAFMM CCOP(=O)(OCC)c1c[n-]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1 ZINC000299869183 562895279 /nfs/dbraw/zinc/89/52/79/562895279.db2.gz UEAVUBNISVRGBF-UHFFFAOYSA-N -1 1 508.393 5.829 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccccc1)c1ccc(-c2nc(-c3ccccc3)nc3ccccc32)cc1 ZINC000653664715 562905958 /nfs/dbraw/zinc/90/59/58/562905958.db2.gz OKGHTMUVYQPJOH-UHFFFAOYSA-N -1 1 523.592 7.222 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(C)C)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653673691 562906222 /nfs/dbraw/zinc/90/62/22/562906222.db2.gz BSUOZEMEWCOAJS-UHFFFAOYSA-N -1 1 545.039 5.636 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(OCCCCCC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 ZINC000653691247 562906753 /nfs/dbraw/zinc/90/67/53/562906753.db2.gz PDTFVEVNPHTRLA-FHPVIJFVSA-N -1 1 648.749 7.671 1 0 KKAFMM COC(=O)[C@H](CC(C)C)N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000653710254 562908071 /nfs/dbraw/zinc/90/80/71/562908071.db2.gz HHXVVFZSAPFLCP-ONHHHMAZSA-N -1 1 537.505 5.909 1 0 KKAFMM COC(=O)[C@@H](N[P@@](=O)(Oc1ccccc1)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)C(C)C ZINC000653710321 562908136 /nfs/dbraw/zinc/90/81/36/562908136.db2.gz VMFPTASZMSMPND-KJICVINHSA-N -1 1 523.478 5.519 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653714297 562908376 /nfs/dbraw/zinc/90/83/76/562908376.db2.gz XTHFKSGQJGECGR-UHFFFAOYSA-N -1 1 598.711 5.750 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCCc3ccccc3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653714297 562908377 /nfs/dbraw/zinc/90/83/77/562908377.db2.gz XTHFKSGQJGECGR-UHFFFAOYSA-N -1 1 598.711 5.750 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653714252 562908405 /nfs/dbraw/zinc/90/84/05/562908405.db2.gz IRSIXMZKWGJBDL-UHFFFAOYSA-N -1 1 644.736 5.725 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NCc3ccc(OC)c(OC)c3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653714252 562908406 /nfs/dbraw/zinc/90/84/06/562908406.db2.gz IRSIXMZKWGJBDL-UHFFFAOYSA-N -1 1 644.736 5.725 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1ccsc1)c1ccc(-c2nc(-c3ccsc3)nc3ccccc32)cc1 ZINC000653752986 562910766 /nfs/dbraw/zinc/91/07/66/562910766.db2.gz WSUIKXOSTGDDHK-UHFFFAOYSA-N -1 1 535.650 7.345 1 0 KKAFMM CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(N(Cc2ccsc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653762345 562911411 /nfs/dbraw/zinc/91/14/11/562911411.db2.gz BHYSODJEJIAONF-UHFFFAOYSA-N -1 1 556.562 6.177 1 0 KKAFMM CCC1C=C(c2cccc(CCc3c([O-])c(OC)c(OCC[C@@H](O)C=Cc4ccccc4)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)C=N1 ZINC000150350057 565202580 /nfs/dbraw/zinc/20/25/80/565202580.db2.gz NHDJZXAKSJDLAY-FFCRAILESA-N -1 1 656.755 7.852 1 0 biogenic,in-vitro KKAFMM Cc1c2c(cc3c1[C@H]1C=C(C)C[C@]4(C)c5c(oc6cc(CO)cc([O-])c65)C(=O)[C@@](O)(O3)[C@H]14)oc1cc(CO)cc(O)c12 ZINC000230066849 571852801 /nfs/dbraw/zinc/85/28/01/571852801.db2.gz XVQCWVVYGNETPD-INRBVUADSA-N -1 1 568.578 5.321 1 0 endogenous,in-man KKAFMM COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2[C@@H]2C(=O)c3c(O)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000095910063 291980390 /nfs/dbraw/zinc/98/03/90/291980390.db2.gz RCENZFSDCKZBLJ-CKYDDUCJSA-N -1 1 584.577 5.395 1 0 biogenic,in-vitro KKAFMM CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000101107065 551089599 /nfs/dbraw/zinc/08/95/99/551089599.db2.gz NPMZBYQQJWHAEW-PTLVVNQVSA-N -1 1 585.631 6.477 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000101107065 551089601 /nfs/dbraw/zinc/08/96/01/551089601.db2.gz NPMZBYQQJWHAEW-PTLVVNQVSA-N -1 1 585.631 6.477 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1 ZINC000066262738 551090815 /nfs/dbraw/zinc/09/08/15/551090815.db2.gz GZYITZKAMSNQMT-UHFFFAOYSA-N -1 1 574.350 6.236 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2cc(Cl)cc(Cl)c2)cc1 ZINC000066262738 551090817 /nfs/dbraw/zinc/09/08/17/551090817.db2.gz GZYITZKAMSNQMT-UHFFFAOYSA-N -1 1 574.350 6.236 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]2CCc3cc(C(=O)Nc4nnn[n-]4)ccc32)CC1 ZINC000253655972 551090851 /nfs/dbraw/zinc/09/08/51/551090851.db2.gz NTYOEVCFFMCUOK-OEOAZWSVSA-N -1 1 570.525 6.885 1 0 KKAFMM CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]2CCc3cc(C(=O)Nc4nn[n-]n4)ccc32)CC1 ZINC000253655972 551090853 /nfs/dbraw/zinc/09/08/53/551090853.db2.gz NTYOEVCFFMCUOK-OEOAZWSVSA-N -1 1 570.525 6.885 1 0 KKAFMM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000013152428 553456942 /nfs/dbraw/zinc/45/69/42/553456942.db2.gz RTZRBGIMGZBUQT-ULJKERAFSA-N -1 1 508.622 5.787 1 0 KKAFMM COc1ccc([C@@H]2CC(c3cc4c(C)c(C(=O)c5ccccc5)oc4cc3[O-])=Nc3ccccc3S2)cc1OC ZINC000001863812 561680004 /nfs/dbraw/zinc/68/00/04/561680004.db2.gz YPHWOVFZTOULOO-HKBQPEDESA-N -1 1 549.648 8.053 1 0 KKAFMM COc1ccc2c([O-])c([C@H](c3cccc(NS(=O)(=O)c4cccc5cccnc54)c3)C3CC3)c(=O)oc2c1 ZINC000003815640 561682922 /nfs/dbraw/zinc/68/29/22/561682922.db2.gz VIWOOVZGEDFUGH-VWLOTQADSA-N -1 1 528.586 5.398 1 0 KKAFMM Cc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C ZINC000003981332 561692556 /nfs/dbraw/zinc/69/25/56/561692556.db2.gz CMTKCIMTAINHTK-OMETZTOSSA-N -1 1 664.799 6.583 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@H]4c4cccs4)n3)cc2)ccc1Cl ZINC000005579493 561696738 /nfs/dbraw/zinc/69/67/38/561696738.db2.gz MGTWXBYQVSISFD-QFIPXVFZSA-N -1 1 564.135 6.113 1 0 KKAFMM COc1cc(S(=O)(=O)[N-]c2ccc(-c3csc(N4C(=O)CS[C@@H]4c4cccs4)n3)cc2)ccc1Cl ZINC000006013609 561701883 /nfs/dbraw/zinc/70/18/83/561701883.db2.gz MGTWXBYQVSISFD-JOCHJYFZSA-N -1 1 564.135 6.113 1 0 KKAFMM CC(C)=CCc1c2c(c(=O)c3c([O-])c4c(oc1-3)-c1c3c(c(O)cc1O)OC(C)(C)[C@H]3C4)C=CC(C)(C)O2 ZINC000013373231 561711637 /nfs/dbraw/zinc/71/16/37/561711637.db2.gz CYONWSIQFYQFOS-KRWDZBQOSA-N -1 1 502.563 6.080 1 0 endogenous,in-man KKAFMM C/C(=C\Cn1sc(=O)[n-]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1 ZINC000013558123 561719057 /nfs/dbraw/zinc/71/90/57/561719057.db2.gz RRVRHCAQOOJKLM-GXDHUFHOSA-N -1 1 503.502 5.263 1 0 KKAFMM Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2cccc(CCC(=O)[O-])c2)[nH]1 ZINC000013674709 561723871 /nfs/dbraw/zinc/72/38/71/561723871.db2.gz DWIACYULJQEKIS-UHFFFAOYSA-N -1 1 511.666 6.804 1 0 KKAFMM Cc1ccc(NC(=O)c2[nH]c(C3(C)CCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)cc1C(=O)[O-] ZINC000013674746 561723905 /nfs/dbraw/zinc/72/39/05/561723905.db2.gz PZLNPXKYCTZVAW-UHFFFAOYSA-N -1 1 503.687 7.039 1 0 KKAFMM CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc(NC(=O)Cc3ccncc3)c2)C2CC2)c(=O)o1 ZINC000013743252 561726357 /nfs/dbraw/zinc/72/63/57/561726357.db2.gz RTXCQPDBXIDIQX-DJUQAAIZSA-N -1 1 508.618 6.200 1 0 KKAFMM COc1cc([C@@H](C)C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000014973178 561751875 /nfs/dbraw/zinc/75/18/75/561751875.db2.gz ITXHLTBQNZPKSS-IRLDBZIGSA-N -1 1 560.757 5.032 1 0 KKAFMM CCOC(=O)C1=C(COCc2cc(=O)[n-]c(-c3ccccn3)n2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026477116 561791160 /nfs/dbraw/zinc/79/11/60/561791160.db2.gz HRZLUVJJLSORRM-LCQNATCMSA-N -1 1 585.444 5.147 1 0 KKAFMM CCOC(=O)C1=C(COCc2cc(=O)[n-]c(-c3ccccn3)n2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026477106 561791194 /nfs/dbraw/zinc/79/11/94/561791194.db2.gz HRZLUVJJLSORRM-OSQOMCJFSA-N -1 1 585.444 5.147 1 0 KKAFMM CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026674756 561813651 /nfs/dbraw/zinc/81/36/51/561813651.db2.gz LJZUIVDUKOZJED-JHOBJCJYSA-N -1 1 598.677 5.935 1 0 KKAFMM CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C[P@](=O)([O-])O)cc1 ZINC000026734213 561817174 /nfs/dbraw/zinc/81/71/74/561817174.db2.gz UZLGCGLUDIIKAU-GOXGLGGOSA-N -1 1 607.732 6.731 1 0 KKAFMM CC(C)c1cc(C(C)C)c(OC(=O)CS(=O)(=O)[N-]c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1 ZINC000026744338 561818504 /nfs/dbraw/zinc/81/85/04/561818504.db2.gz BEEJRQQFAJVNIU-UHFFFAOYSA-N -1 1 501.733 7.651 1 0 KKAFMM COc1cc(CNC(=S)NC[C@H](COC(=O)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000026839109 561825159 /nfs/dbraw/zinc/82/51/59/561825159.db2.gz JBZKRRIUKPZZGP-XMMPIXPASA-N -1 1 597.803 5.044 1 0 KKAFMM CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)Cc1ccccc1)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000026994848 561833045 /nfs/dbraw/zinc/83/30/45/561833045.db2.gz OLFNQERWBAAFKD-DSPMFFIESA-N -1 1 628.814 5.120 1 0 KKAFMM O=C([O-])c1ccc(S(=O)(=O)Cc2cccc([C@H](c3c(=O)oc4c(c3O)CCCCCC4)C3CC3)c2)cc1 ZINC000027330093 561854691 /nfs/dbraw/zinc/85/46/91/561854691.db2.gz DJIHQKUFYTXKJR-RUZDIDTESA-N -1 1 522.619 5.218 1 0 KKAFMM CN(CC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027870131 561888234 /nfs/dbraw/zinc/88/82/34/561888234.db2.gz QGEKWHBUGJDNRH-KDXMTYKHSA-N -1 1 670.702 7.115 1 0 KKAFMM CN(CC(=O)NCCc1ccccc1)C(=O)c1cc2ccccc2cc1C(=O)[C@@H](c1cccc2ccccc21)[P@](=O)([O-])O ZINC000027874211 561888478 /nfs/dbraw/zinc/88/84/78/561888478.db2.gz SRLCKFGMOQLAKE-MGBGTMOVSA-N -1 1 594.604 5.526 1 0 KKAFMM COc1c([N-]S(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)c1cc2cccc(NC(=O)c3cccnc3)c2s1 ZINC000028710596 561951452 /nfs/dbraw/zinc/95/14/52/561951452.db2.gz DFLZDTZEUUIFRM-UHFFFAOYSA-N -1 1 552.678 5.479 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc2c(c1)CC[C@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1 ZINC000028819988 561965937 /nfs/dbraw/zinc/96/59/37/561965937.db2.gz DUFMNNBIMNNLGH-HHHXNRCGSA-N -1 1 605.621 7.124 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc2c(c1)CC[C@H]2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1 ZINC000028819988 561965939 /nfs/dbraw/zinc/96/59/39/561965939.db2.gz DUFMNNBIMNNLGH-HHHXNRCGSA-N -1 1 605.621 7.124 1 0 KKAFMM CCCCOc1c(OC)cc(CN(CC[N@@H+](CC(=O)[O-])Cc2cc(OC)c(OCCCC)c(OC)c2)C(=O)[O-])cc1OC ZINC000029218075 562006858 /nfs/dbraw/zinc/00/68/58/562006858.db2.gz LBFUTBPRUQXSAW-UHFFFAOYSA-N -1 1 606.713 5.146 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4ncc(-c5ccccc5)o4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802366 562041713 /nfs/dbraw/zinc/04/17/13/562041713.db2.gz FRDQLMYGRCNAES-UHFFFAOYSA-N -1 1 527.533 5.551 1 0 KKAFMM CCOCC[C@@]1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000034802392 562041887 /nfs/dbraw/zinc/04/18/87/562041887.db2.gz OSPKZTFBTJTJIO-UHFFFAOYSA-N -1 1 527.533 5.551 1 0 KKAFMM COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3nc(CCCc4ccccc4)[n-]c(=O)c32)cc1OC ZINC000036382506 562059872 /nfs/dbraw/zinc/05/98/72/562059872.db2.gz JUQVBCICXHPMGN-NDEPHWFRSA-N -1 1 504.586 6.402 1 0 KKAFMM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036748841 562061149 /nfs/dbraw/zinc/06/11/49/562061149.db2.gz OMDFUCVEWRHQGW-VSGBNLITSA-N -1 1 654.692 6.242 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1 ZINC000038516999 562071987 /nfs/dbraw/zinc/07/19/87/562071987.db2.gz APTSCLZAPPTCIL-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C2CCCCC2)cc1 ZINC000038516999 562071988 /nfs/dbraw/zinc/07/19/88/562071988.db2.gz APTSCLZAPPTCIL-UHFFFAOYSA-N -1 1 511.508 5.310 1 0 KKAFMM COc1cc([O-])c([C@H](/C=C/c2ccc(O)cc2)C[C@@H](O)CCc2ccc(O)cc2)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000044351627 562654755 /nfs/dbraw/zinc/65/47/55/562654755.db2.gz LQWWCAPEPBPSDD-KZNNCKLLSA-N -1 1 582.649 6.405 1 0 biogenic,in-vitro KKAFMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C=C3SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)cc1 ZINC000045358771 562662004 /nfs/dbraw/zinc/66/20/04/562662004.db2.gz HDIIETCZJZHIKL-KQWNVCNZSA-N -1 1 512.653 5.697 1 0 KKAFMM COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC=C(C)C)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC=C(C)C ZINC000049694818 562669815 /nfs/dbraw/zinc/66/98/15/562669815.db2.gz IFEIUFUMDATZMQ-HKFHRXRESA-N -1 1 616.663 6.443 1 0 KKAFMM CCO[C@@H](c1ccc(O)c(OC)c1)[C@@H](COC(=O)c1ccc(O)cc1)Oc1c(OC)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1OC ZINC000049745641 562674008 /nfs/dbraw/zinc/67/40/08/562674008.db2.gz YYWLXVXQUMWOMA-YBLXTWFBSA-N -1 1 676.671 5.624 1 0 KKAFMM Cc1ccc(-c2nc(C(F)(F)F)[n-]c2C(=O)Nc2ccc(C)c(Nc3ccc4ncn(C)c(=O)c4c3)c2)cc1F ZINC000049762561 562676613 /nfs/dbraw/zinc/67/66/13/562676613.db2.gz FJRVNDKOZKLFNC-UHFFFAOYSA-N -1 1 550.516 6.094 1 0 KKAFMM O=C(Nc1nnn[n-]1)c1ccc(Cc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C2CCCCC2)cc1 ZINC000066101877 562711365 /nfs/dbraw/zinc/71/13/65/562711365.db2.gz GDZNQMSLCBZUND-UHFFFAOYSA-N -1 1 511.508 5.175 1 0 KKAFMM O=C(Nc1nn[n-]n1)c1ccc(Cc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C2CCCCC2)cc1 ZINC000066101877 562711366 /nfs/dbraw/zinc/71/13/66/562711366.db2.gz GDZNQMSLCBZUND-UHFFFAOYSA-N -1 1 511.508 5.175 1 0 KKAFMM CC(C)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)[O-])n[nH]1 ZINC000066111786 562711863 /nfs/dbraw/zinc/71/18/63/562711863.db2.gz PLFIJQUNUOVBHD-NRFANRHFSA-N -1 1 563.869 5.118 1 0 KKAFMM Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)[O-])cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1 ZINC000068247860 562716228 /nfs/dbraw/zinc/71/62/28/562716228.db2.gz AEFKPNYWNAAZGP-UHFFFAOYSA-N -1 1 576.657 5.170 1 0 KKAFMM CC(=O)Nc1nc2ccc(-c3cnc(Cl)c([N-]S(=O)(=O)c4ccccc4C(F)(F)F)c3)cc2s1 ZINC000071317125 562718175 /nfs/dbraw/zinc/71/81/75/562718175.db2.gz KPJPCGHPNIPOEU-UHFFFAOYSA-N -1 1 526.949 5.790 1 0 KKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1 ZINC000072109264 562721550 /nfs/dbraw/zinc/72/15/50/562721550.db2.gz OJBNWTCOYAAOKT-JJFYIABZSA-N -1 1 503.473 6.326 1 0 KKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2OCc2ccc(C(F)(F)F)cc2)S1 ZINC000072110261 562721783 /nfs/dbraw/zinc/72/17/83/562721783.db2.gz GHQGCEJEUIACAP-NHDPSOOVSA-N -1 1 614.417 6.139 1 0 KKAFMM N[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072116929 562723289 /nfs/dbraw/zinc/72/32/89/562723289.db2.gz DEWQIHYPVWUMFG-WEZIJMHWSA-N -1 1 601.703 5.743 1 0 KKAFMM CCCc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000073199212 562735991 /nfs/dbraw/zinc/73/59/91/562735991.db2.gz VVKWVCIBDAHAII-BPTDDQHESA-N -1 1 559.713 5.922 1 0 KKAFMM Cc1c(C)c2c(c(C)c1OC(=O)CCCCCCCNC(=O)OC(C)(C)C)CC[C@](C)(COc1ccc(C=C3SC(=O)[N-]C3=O)cc1)O2 ZINC000082182065 562742009 /nfs/dbraw/zinc/74/20/09/562742009.db2.gz GPITUCXNSZCQJA-VKTCLJBKSA-N -1 1 680.864 7.869 1 0 KKAFMM CC(C)(O)CCC[C@@H](C/C=C\C([O-])(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000084544157 562743302 /nfs/dbraw/zinc/74/33/02/562743302.db2.gz DYVJMGSNEGYTHK-CVYMUMOCSA-N -1 1 596.693 7.321 1 0 KKAFMM Nc1nc(-c2ccccc2)cc(-c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2[O-])n1 ZINC000084687818 562749053 /nfs/dbraw/zinc/74/90/53/562749053.db2.gz XUHLASNUCPRUCS-UHFFFAOYSA-N -1 1 529.398 5.080 1 0 KKAFMM COc1ccc(NC(=O)COc2cc([O-])c3c(c2)oc(-c2ccc4c(c2)O[C@H](c2ccc(OCC(=O)Nc5ccc(OC)cc5)c(OC)c2)[C@@H](CO)O4)c(O)c3=O)cc1 ZINC000095536772 562754139 /nfs/dbraw/zinc/75/41/39/562754139.db2.gz KISBLJIONNDZHV-CBZWEFONSA-N -1 1 806.777 5.805 1 0 KKAFMM COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)Nc6ccc(Cl)cc6)cc([O-])c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000095536766 562754144 /nfs/dbraw/zinc/75/41/44/562754144.db2.gz VVMJPLHVXLEJDP-QLKHQFKLSA-N -1 1 815.615 7.095 1 0 KKAFMM O=C([O-])C[C@@H]1CCN([C@@H](C#CCCCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(C3(C(F)(F)F)N=N3)cc2)[C@H](c2ccc(C(F)(F)F)cc2)C1 ZINC000095554527 562761313 /nfs/dbraw/zinc/76/13/13/562761313.db2.gz MVXLOAFTFDPCPK-ASCCIXEMSA-N -1 1 807.858 8.298 1 0 KKAFMM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc32)OCCCC[C@@H](C)Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2C1=O ZINC000095570572 562768343 /nfs/dbraw/zinc/76/83/43/562768343.db2.gz YLHWQLLXMYLPCS-DNQCCSATSA-N -1 1 751.346 7.253 1 0 KKAFMM CN1CC[C@@](NC(=O)c2ccc3c(c2)n(C)c(-c2ccoc2)c3C2CCCC2)(C(=O)Nc2ccc(/C=C/C(=O)[O-])cc2)C1 ZINC000095574588 562770010 /nfs/dbraw/zinc/77/00/10/562770010.db2.gz BRCXXFSVKUKHKU-ATVBPIPYSA-N -1 1 580.685 5.637 1 0 KKAFMM O=C([O-])c1cccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)c1 ZINC000096285452 562795695 /nfs/dbraw/zinc/79/56/95/562795695.db2.gz VEFVDNGKAXKYKZ-YTTGMZPUSA-N -1 1 553.703 6.953 1 0 KKAFMM COc1ccc([C@@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc([O-])cc3O[C@H]2c2ccc(O)cc2)cc1 ZINC000096904340 562798319 /nfs/dbraw/zinc/79/83/19/562798319.db2.gz BFPJOJFVZXWMSM-CKROWEISSA-N -1 1 570.550 5.092 1 0 KKAFMM O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c([O-])c3)n2)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1 ZINC000096939217 562804692 /nfs/dbraw/zinc/80/46/92/562804692.db2.gz XGEXNJLMBQAOEX-UHFFFAOYSA-N -1 1 620.031 7.068 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1[C@H](c1cccc([N-]S(=O)(=O)c2ccccn2)c1)C1CC1 ZINC000100044648 562806362 /nfs/dbraw/zinc/80/63/62/562806362.db2.gz JTRAHTOCFOHECC-MHZLTWQESA-N -1 1 520.651 5.767 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@@H](c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100831384 562808165 /nfs/dbraw/zinc/80/81/65/562808165.db2.gz KKGVSJKUAVTHHA-MUUNZHRXSA-N -1 1 537.653 6.511 1 0 KKAFMM Cc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nnn[n-]2)cc1 ZINC000101455538 562810780 /nfs/dbraw/zinc/81/07/80/562810780.db2.gz WVVNRDWHUBNPAJ-GIBOGKFOSA-N -1 1 590.488 5.252 1 0 KKAFMM Cc1cc(C(F)(F)F)cc2c1n(C)c(=Nc1ccc(OC(F)(F)F)cc1)n2Cc1ccc(C(=O)Nc2nn[n-]n2)cc1 ZINC000101455538 562810781 /nfs/dbraw/zinc/81/07/81/562810781.db2.gz WVVNRDWHUBNPAJ-GIBOGKFOSA-N -1 1 590.488 5.252 1 0 KKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=S)N=C31 ZINC000103130393 562814403 /nfs/dbraw/zinc/81/44/03/562814403.db2.gz UZKFGDLSBXKHRI-VXKWHMMOSA-N -1 1 605.532 6.849 1 0 KKAFMM Cc1[n-][nH]c(=O)c1C(c1c2cc(Cl)ccc2[nH]c1-c1ccccc1)c1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000103162229 562814600 /nfs/dbraw/zinc/81/46/00/562814600.db2.gz CJDXOECHJZIHMU-MHZLTWQESA-N -1 1 563.488 8.544 1 0 KKAFMM CCCn1nc(C2CC2)c(C(N)=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000103189000 562815580 /nfs/dbraw/zinc/81/55/80/562815580.db2.gz WCEPCZCCNOFLMS-UHFFFAOYSA-N -1 1 514.651 5.328 1 0 KKAFMM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000103250364 562820243 /nfs/dbraw/zinc/82/02/43/562820243.db2.gz TYULLOFEMGFUPS-UHFFFAOYSA-N -1 1 507.395 5.152 1 0 KKAFMM CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(F)cc2)cc1OC(C)=O ZINC000103292675 562824288 /nfs/dbraw/zinc/82/42/88/562824288.db2.gz OZOXDUAMCVTULF-MHWRWJLKSA-N -1 1 562.575 5.282 1 0 KKAFMM CC1(C)CC[C@]2(CC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000103294848 562824470 /nfs/dbraw/zinc/82/44/70/562824470.db2.gz QXVCUMULLUFMAE-ARUDLILESA-N -1 1 607.880 7.074 1 0 KKAFMM CN(C)Cc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c([O-])c(Cl)c4)cc32)nc1 ZINC000114035259 562827048 /nfs/dbraw/zinc/82/70/48/562827048.db2.gz YNIUMAZSMRJQKC-UHFFFAOYSA-N -1 1 507.421 6.707 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O ZINC000114059220 562827475 /nfs/dbraw/zinc/82/74/75/562827475.db2.gz DBJQILHOCMEXHJ-HHHXNRCGSA-N -1 1 618.615 6.539 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](CC)(c2ccc(OC)cc2)C1=O ZINC000114059464 562827489 /nfs/dbraw/zinc/82/74/89/562827489.db2.gz KBGHXGLDIMTDET-MUUNZHRXSA-N -1 1 632.642 6.929 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](CCC)(c2ccc3c(c2)OCO3)C1=O ZINC000114059986 562827538 /nfs/dbraw/zinc/82/75/38/562827538.db2.gz GQOLSCVKNZBZPG-AREMUKBSSA-N -1 1 618.571 6.086 1 0 KKAFMM CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)C1CC1 ZINC000140222527 562832943 /nfs/dbraw/zinc/83/29/43/562832943.db2.gz LDKRBOJSAIJCMR-XMEWBWSMSA-N -1 1 608.574 6.152 1 0 KKAFMM Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@]3(N)CCCc4cc(C(=O)[O-])ccc43)s2)c1 ZINC000141943383 562833841 /nfs/dbraw/zinc/83/38/41/562833841.db2.gz REBVQEZFKMRYTN-VWLOTQADSA-N -1 1 525.556 5.908 1 0 KKAFMM O=C([O-])c1ccc(N2CC3(CCN(Cc4nc(C5CC5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1 ZINC000144608968 562836540 /nfs/dbraw/zinc/83/65/40/562836540.db2.gz USEWOFMMOMOCRQ-UHFFFAOYSA-N -1 1 525.964 5.701 1 0 KKAFMM CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[n-]n2)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2 ZINC000147356228 562839298 /nfs/dbraw/zinc/83/92/98/562839298.db2.gz JZVVPVMTDPANQX-MTABRHERSA-N -1 1 636.216 7.054 1 0 KKAFMM Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](CN6CCN(c7ccccn7)CC6)S[C@H]5c5ccccc5C(=O)[O-])cc4)nc(N(C)C)n3)ccc12 ZINC000150588775 562846029 /nfs/dbraw/zinc/84/60/29/562846029.db2.gz INXISOBOYJJYER-GOJCVTOHSA-N -1 1 785.887 5.951 1 0 KKAFMM O=C(CS(=O)(=O)[N-]c1nc2ccc(-c3ccccc3)cc2s1)C1C(=O)N2c3ccc(-c4ccccc4)cc3SC2=NS1(=O)=O ZINC000150591708 562846272 /nfs/dbraw/zinc/84/62/72/562846272.db2.gz XMLBTWWKFJSFAD-SOYKGTTHSA-N -1 1 660.780 5.980 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OC/C=C\CN1C(=O)N[C@@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000163886805 562849430 /nfs/dbraw/zinc/84/94/30/562849430.db2.gz SBBYIMLVDJCKGK-IQVPSBPTSA-N -1 1 644.653 7.093 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc(OC(C)C)cc2)C1=O ZINC000163884407 562849454 /nfs/dbraw/zinc/84/94/54/562849454.db2.gz DFZLKVIVVZKYKP-GDLZYMKVSA-N -1 1 646.669 7.317 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000164581947 562849612 /nfs/dbraw/zinc/84/96/12/562849612.db2.gz AGGRXWJTRGYHGV-PMERELPUSA-N -1 1 652.632 7.541 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(CCN2C(=O)N[C@@](C)(c3ccc(OC(C)C)cc3)C2=O)c(O)c1 ZINC000164845317 562849792 /nfs/dbraw/zinc/84/97/92/562849792.db2.gz FCPBHZWBYHJLGZ-PMERELPUSA-N -1 1 668.631 7.246 1 0 KKAFMM Cc1ccnc(NCC2CCN(c3ccc(C[C@H](NC(=O)[C@H](c4ccccc4)C(C)C)C(=O)[O-])cc3)CC2)c1 ZINC000165837075 562850270 /nfs/dbraw/zinc/85/02/70/562850270.db2.gz KDLIPUJWJZDKHQ-JDXGNMNLSA-N -1 1 528.697 5.270 1 0 KKAFMM O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1nc2ccc(C=Cc3ccccc3)cc2[nH]1 ZINC000168996193 562851591 /nfs/dbraw/zinc/85/15/91/562851591.db2.gz QIJPKHCBKMSLCO-ZGPJEIQWSA-N -1 1 517.585 5.738 1 0 KKAFMM CCC[C@@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 ZINC000169329358 562858503 /nfs/dbraw/zinc/85/85/03/562858503.db2.gz RGOMHIMTPXBDPH-AVRDEDQJSA-N -1 1 529.996 5.306 1 0 KKAFMM COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc([N-]S(=O)(=O)c3c(F)cccc3F)c2Cl)n1 ZINC000169694680 562865518 /nfs/dbraw/zinc/86/55/18/562865518.db2.gz MAAASDSZPOGPGE-ZDUSSCGKSA-N -1 1 636.056 5.439 1 0 KKAFMM O=C1C(=O)N(c2ccc(-c3ccon3)cc2)[C@H](C2CCCCC2)C1=C([O-])c1ccc(OC(F)(F)F)cc1 ZINC000169694867 562865654 /nfs/dbraw/zinc/86/56/54/562865654.db2.gz AEJNJJVEZMZWMV-XZOQPEGZSA-N -1 1 512.484 5.604 1 0 KKAFMM O=C(C1=C([O-])C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1C1CCCCC1)c1ccc(OC(F)(F)F)cc1 ZINC000169694867 562865655 /nfs/dbraw/zinc/86/56/55/562865655.db2.gz AEJNJJVEZMZWMV-XZOQPEGZSA-N -1 1 512.484 5.604 1 0 KKAFMM CN(C)CCCNc1ccc(S(=O)(=O)[N-]C(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1S(=O)(=O)C(F)(F)F ZINC000169709950 562870466 /nfs/dbraw/zinc/87/04/66/562870466.db2.gz FAPQMEJNHQLEKU-UHFFFAOYSA-N -1 1 807.924 5.344 1 0 KKAFMM O=C([O-])[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1nc2ccc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000202319154 562873700 /nfs/dbraw/zinc/87/37/00/562873700.db2.gz CVSWEPVMLGFMRM-HHHXNRCGSA-N -1 1 525.992 5.888 1 0 KKAFMM O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1cc(F)ccc1[O-] ZINC000205694386 562875671 /nfs/dbraw/zinc/87/56/71/562875671.db2.gz QDHOADGXSRQYEP-UHFFFAOYSA-N -1 1 528.150 6.431 1 0 KKAFMM COc1cccc(CN(C)C(=O)CCCN2c3ccccc3N(Cc3ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)c1 ZINC000299871157 562895670 /nfs/dbraw/zinc/89/56/70/562895670.db2.gz XXUBROMMVKTICZ-UHFFFAOYSA-N -1 1 645.622 5.518 1 0 KKAFMM CC(=O)c1ccc2[nH]c(=NCCCCOc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3)sc2c1 ZINC000473154224 562902086 /nfs/dbraw/zinc/90/20/86/562902086.db2.gz FKLUFLSAJRZTLO-UHFFFAOYSA-N -1 1 500.576 5.671 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2cccc(OC)c2)C1=O ZINC000474609788 562905707 /nfs/dbraw/zinc/90/57/07/562905707.db2.gz VDFDNLQANXTAHZ-XMMPIXPASA-N -1 1 576.534 5.586 1 0 KKAFMM CCOC(=O)c1nc2ccccc2c(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3[O-])cc2)n1 ZINC000653664706 562905934 /nfs/dbraw/zinc/90/59/34/562905934.db2.gz GGLHHBSXQMIUOH-UHFFFAOYSA-N -1 1 519.557 5.732 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N1c2ccc(-c3nc4ccc(Cl)cc4cc3CO)cc2CC[C@@H]1c1cccnc1 ZINC000653664883 562905951 /nfs/dbraw/zinc/90/59/51/562905951.db2.gz HUZNUFRXRYRKLQ-MUUNZHRXSA-N -1 1 538.003 6.188 1 0 KKAFMM CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653670152 562906123 /nfs/dbraw/zinc/90/61/23/562906123.db2.gz PAVCFPGEDQLOLY-UHFFFAOYSA-N -1 1 517.585 5.765 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653706050 562907761 /nfs/dbraw/zinc/90/77/61/562907761.db2.gz WXSGYQCPUMNSNE-YZNIXAGQSA-N -1 1 564.587 5.418 1 0 KKAFMM CCCCCCOc1cc([O-])c2c(=O)c(O)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@H](CO)O4)oc2c1 ZINC000653706047 562907772 /nfs/dbraw/zinc/90/77/72/562907772.db2.gz WXSGYQCPUMNSNE-FREGXXQWSA-N -1 1 564.587 5.418 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NC(C)(C)C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[n-]2)cc1 ZINC000653709737 562908073 /nfs/dbraw/zinc/90/80/73/562908073.db2.gz WYRPHDHIWMGHEK-UHFFFAOYSA-N -1 1 550.667 5.306 1 0 KKAFMM CCCc1nc2c(cc(C(=O)NC(C)(C)C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[n-]n2)cc1 ZINC000653709737 562908074 /nfs/dbraw/zinc/90/80/74/562908074.db2.gz WYRPHDHIWMGHEK-UHFFFAOYSA-N -1 1 550.667 5.306 1 0 KKAFMM Cc1cc2ccccc2nc1-c1ccc(N(Cc2cccc3ccccc32)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653754848 562910844 /nfs/dbraw/zinc/91/08/44/562910844.db2.gz ATAZLBPUEKWIQK-UHFFFAOYSA-N -1 1 510.593 7.622 1 0 KKAFMM O=C(c1ccc(O)cc1[O-])N(Cc1cccnc1)c1ccc(-c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000653762207 562911397 /nfs/dbraw/zinc/91/13/97/562911397.db2.gz CHZVUAKJYKVZQQ-UHFFFAOYSA-N -1 1 516.479 5.969 1 0 KKAFMM Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C3CC3)cc2)C(=O)c2ccc(O)cc2[O-])cc1 ZINC000653768962 562911738 /nfs/dbraw/zinc/91/17/38/562911738.db2.gz KBTRAOSRQMKRMT-UHFFFAOYSA-N -1 1 543.023 5.390 1 0 KKAFMM CCCc1cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc([C@@H](O)CN2C(=O)N[C@](C)(c3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000653900935 562917486 /nfs/dbraw/zinc/91/74/86/562917486.db2.gz NUKARMLSXBVHLP-FREGXXQWSA-N -1 1 668.631 7.031 1 0 KKAFMM O=c1oc(C(CC2CC2)CC2CC2)cc([O-])c1[C@H](c1cccc(CS(=O)(=O)c2ccc(F)cc2)c1)C1CC1 ZINC000100909348 581101528 /nfs/dbraw/zinc/10/15/28/581101528.db2.gz BFWDTFXPCUQCAN-LJAQVGFWSA-N -1 1 536.665 6.684 1 0 KKAFMM