smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(Cc1cc2c(cc1Cl)nc(C[NH+](CC)CC)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000001493527 561676408 /nfs/dbraw/zinc/67/64/08/561676408.db2.gz UNSMFFPJYRGLQE-UHFFFAOYSA-N 1 1 557.098 4.394 1 30 KIEFMO CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)c1cn([C@H](CO)Cc3ccccc3)nn1)C2 ZINC000003965439 561691542 /nfs/dbraw/zinc/69/15/42/561691542.db2.gz CAFYHHWCSWPDKI-ZBTFFADFSA-N 1 1 504.679 4.476 1 30 KIEFMO COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCc2[nH+]c(C)c(C)cc21)NS(=O)(=O)c1ccc(C)cc1 ZINC000008035694 561704717 /nfs/dbraw/zinc/70/47/17/561704717.db2.gz NEQDFNMCCBJOHG-VLCBYWEKSA-N 1 1 556.729 4.253 1 30 KIEFMO Cc1[nH+]cc(CN2CCN(C(=O)OCc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1 ZINC000013444558 561713089 /nfs/dbraw/zinc/71/30/89/561713089.db2.gz NKNMRYCDVOOEKZ-UHFFFAOYSA-N 1 1 513.520 4.465 1 30 KIEFMO C=CCN1CCN(c2nc(NCCc3ccc(O)cc3)[nH+]c(N(C)CCCc3ccc(Cl)cc3)n2)CC1 ZINC000013492580 561716344 /nfs/dbraw/zinc/71/63/44/561716344.db2.gz HNVSYWQLOXQNOA-UHFFFAOYSA-N 1 1 522.097 4.262 1 30 KIEFMO O=C(/C=C/c1ccc(C[N@@H+](CCOC(=O)NCc2ccoc2)CCc2c[nH]c3ccccc23)cc1)NO ZINC000013528207 561717418 /nfs/dbraw/zinc/71/74/18/561717418.db2.gz KMPSTSGRAUUHLK-MDZDMXLPSA-N 1 1 502.571 4.251 1 30 KIEFMO C=CCNc1nc(NCC=C)nc(NCCN2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650769 561722889 /nfs/dbraw/zinc/72/28/89/561722889.db2.gz BTCHIXWVGRGIJS-UHFFFAOYSA-N 1 1 538.744 4.464 1 30 KIEFMO C=CCNc1nc(NCC=C)nc(NCCN2CCC([NH2+]C3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650770 561723029 /nfs/dbraw/zinc/72/30/29/561723029.db2.gz QYXCOVUNFPACJM-UHFFFAOYSA-N 1 1 524.717 4.422 1 30 KIEFMO CC(C)[N@@H+](C)C1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 ZINC000013676389 561724174 /nfs/dbraw/zinc/72/41/74/561724174.db2.gz KAHVCOQMJMDMDN-UHFFFAOYSA-N 1 1 522.719 4.192 1 30 KIEFMO Cc1cc(C(C)(C)C)c(OC([O-])=NS(=O)(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)c(C(C)(C)C)c1 ZINC000013747493 561727033 /nfs/dbraw/zinc/72/70/33/561727033.db2.gz GGIQHYMYCPDITN-UHFFFAOYSA-N 1 1 512.761 4.333 1 30 KIEFMO COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(-c4ccccc4C[N@H+]4CC[C@@H](O)C4)cc2)CC3)cc1 ZINC000014969401 561750698 /nfs/dbraw/zinc/75/06/98/561750698.db2.gz HSEWIGIEWJQWBI-RUZDIDTESA-N 1 1 519.605 4.189 1 30 KIEFMO C=CCNC(=O)Nc1nc2nc(NCCC[NH+]3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl ZINC000022941833 561761272 /nfs/dbraw/zinc/76/12/72/561761272.db2.gz ASYJZVHCOILIEE-UHFFFAOYSA-N 1 1 529.476 4.356 1 30 KIEFMO CC[C@@H](C)[C@@H]([NH2+]CN(Cc1ccc(F)cc1)C(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO ZINC000026499769 561795112 /nfs/dbraw/zinc/79/51/12/561795112.db2.gz WPKBDGCAJXSYBZ-LNYUQPRGSA-N 1 1 597.757 4.417 1 30 KIEFMO CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(N)=O)Cc1cccc2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 ZINC000026997473 561833520 /nfs/dbraw/zinc/83/35/20/561833520.db2.gz ROFGUUIGELBBOO-VCXVHRGASA-N 1 1 667.880 4.255 1 30 KIEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCCN(CCO)CCO)C[C@@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027083045 561835422 /nfs/dbraw/zinc/83/54/22/561835422.db2.gz XNLRJFQOZGSKHC-XKXFLAFKSA-N 1 1 552.886 4.395 1 30 KIEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCCN(CCO)CCO)C[C@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027083051 561835396 /nfs/dbraw/zinc/83/53/96/561835396.db2.gz XNLRJFQOZGSKHC-VMRBLXROSA-N 1 1 552.886 4.395 1 30 KIEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCCN(CCO)CCO)C[C@@H](c1ccc(C(F)(F)F)cc1)C2 ZINC000027085297 561836158 /nfs/dbraw/zinc/83/61/58/561836158.db2.gz XPRRQZOKQIZWCZ-OCSYKJHCSA-N 1 1 551.993 4.107 1 30 KIEFMO O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCCN(CCO)CCO)C[C@H](c1ccc(C(F)(F)F)cc1)C2 ZINC000027085304 561836133 /nfs/dbraw/zinc/83/61/33/561836133.db2.gz XPRRQZOKQIZWCZ-GOTVHDSGSA-N 1 1 551.993 4.107 1 30 KIEFMO COc1cc([C@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN(C)C)C2)cc(OC)c1OC ZINC000027087111 561836470 /nfs/dbraw/zinc/83/64/70/561836470.db2.gz JPSGSZQLOXLZJC-MGEITNFOSA-N 1 1 514.022 4.389 1 30 KIEFMO COc1cc([C@@H]2Cc3c(c(=O)c4cc(Cl)ccc4n3O)/C(=[NH+]/CCCN(C)C)C2)cc(OC)c1OC ZINC000027087118 561836474 /nfs/dbraw/zinc/83/64/74/561836474.db2.gz JPSGSZQLOXLZJC-SIKVFXPWSA-N 1 1 514.022 4.389 1 30 KIEFMO C#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027102629 561839164 /nfs/dbraw/zinc/83/91/64/561839164.db2.gz BGPVJFXENKTUOS-VKQIGKSZSA-N 1 1 543.063 4.323 1 30 KIEFMO N#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027103471 561839467 /nfs/dbraw/zinc/83/94/67/561839467.db2.gz ZBEAPJFBGFTEGP-XHHGYVPCSA-N 1 1 544.051 4.213 1 30 KIEFMO C#CCN(Cc1cc2c(cc1Cl)nc(C[NH+]1CCCC1)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000027194659 561844109 /nfs/dbraw/zinc/84/41/09/561844109.db2.gz AQSSTDOQVNXAQP-UHFFFAOYSA-N 1 1 555.082 4.148 1 30 KIEFMO CCOC(=O)c1cn(CC2CC2)c2c(C#N)c(-c3ccc(OC)cc3)c(C[N@@H+](C)CCc3ccccn3)n2c1=O ZINC000027407101 561855656 /nfs/dbraw/zinc/85/56/56/561855656.db2.gz GCDCEDCLHWYOML-UHFFFAOYSA-N 1 1 539.636 4.304 1 30 KIEFMO Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@@H+](Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000027426183 561858440 /nfs/dbraw/zinc/85/84/40/561858440.db2.gz WKVGPQBRJBFDSN-ZEQRLZLVSA-N 1 1 531.638 4.161 1 30 KIEFMO Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@H+](Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000027426183 561858439 /nfs/dbraw/zinc/85/84/39/561858439.db2.gz WKVGPQBRJBFDSN-ZEQRLZLVSA-N 1 1 531.638 4.161 1 30 KIEFMO C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1 ZINC000027549008 561867527 /nfs/dbraw/zinc/86/75/27/561867527.db2.gz YXRDKMPIGHSVRX-SAWHRRBCSA-N 1 1 529.786 4.408 1 30 KIEFMO C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CC[NH+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027738329 561882187 /nfs/dbraw/zinc/88/21/87/561882187.db2.gz DGZKCXDXTXTNRW-JOCHJYFZSA-N 1 1 588.684 4.212 1 30 KIEFMO C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CC[NH+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027742467 561882571 /nfs/dbraw/zinc/88/25/71/561882571.db2.gz FAXUNYFUAOMHQG-JOCHJYFZSA-N 1 1 588.684 4.212 1 30 KIEFMO C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CC[NH+](CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 ZINC000027745857 561882990 /nfs/dbraw/zinc/88/29/90/561882990.db2.gz WJYHBGLBODZTIS-JOCHJYFZSA-N 1 1 582.636 4.146 1 30 KIEFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(NC(=N)Nc4ccc(Cl)cc4)n3)ccc2O)CC1 ZINC000028259027 561911890 /nfs/dbraw/zinc/91/18/90/561911890.db2.gz PFTLEKWKRAPNDZ-UHFFFAOYSA-N 1 1 534.974 4.404 1 30 KIEFMO CCCC[N@H+]1CC[C@@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028372822 561918565 /nfs/dbraw/zinc/91/85/65/561918565.db2.gz IGCXXFVEWDCCKV-ATIYNZHBSA-N 1 1 525.671 4.140 1 30 KIEFMO CCCC[N@H+]1CC[C@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028372830 561918654 /nfs/dbraw/zinc/91/86/54/561918654.db2.gz IGCXXFVEWDCCKV-GJZUVCINSA-N 1 1 525.671 4.140 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CC[N@H+](CC(C)C)C3)cc2)c2ccccc2n1 ZINC000028373060 561918809 /nfs/dbraw/zinc/91/88/09/561918809.db2.gz QNVRWDPZVVAENF-NDEPHWFRSA-N 1 1 525.671 4.140 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CC[N@H+](CC(C)C)C3)cc2)c2ccccc2n1 ZINC000028373067 561918754 /nfs/dbraw/zinc/91/87/54/561918754.db2.gz QNVRWDPZVVAENF-MUUNZHRXSA-N 1 1 525.671 4.140 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@@H+]3CC(C)C)cc2)c2ccccc2n1 ZINC000028375445 561919104 /nfs/dbraw/zinc/91/91/04/561919104.db2.gz JCNKARFKCMFPMK-MUUNZHRXSA-N 1 1 525.671 4.282 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@@H+]3CC(C)C)cc2)c2ccccc2n1 ZINC000028375452 561919087 /nfs/dbraw/zinc/91/90/87/561919087.db2.gz JCNKARFKCMFPMK-NDEPHWFRSA-N 1 1 525.671 4.282 1 30 KIEFMO CC[C@H](C)[N@H+]1CC[C@@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000028375985 561919236 /nfs/dbraw/zinc/91/92/36/561919236.db2.gz XDBJJTDYSZNDQT-UNIVCBNLSA-N 1 1 525.671 4.138 1 30 KIEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccc(-c2ccccc2)cc1 ZINC000028377245 561919513 /nfs/dbraw/zinc/91/95/13/561919513.db2.gz CWUOWQWQYKNSNZ-CONSDPRKSA-N 1 1 563.702 4.172 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028380880 561920167 /nfs/dbraw/zinc/92/01/67/561920167.db2.gz SUTQJRNQIINAFC-NDEPHWFRSA-N 1 1 525.671 4.282 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCC[N@@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028380880 561920166 /nfs/dbraw/zinc/92/01/66/561920166.db2.gz SUTQJRNQIINAFC-NDEPHWFRSA-N 1 1 525.671 4.282 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028380887 561920112 /nfs/dbraw/zinc/92/01/12/561920112.db2.gz SUTQJRNQIINAFC-MUUNZHRXSA-N 1 1 525.671 4.282 1 30 KIEFMO Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCC[N@@H+](C(C)C)C3)cc2)c2ccccc2n1 ZINC000028380887 561920110 /nfs/dbraw/zinc/92/01/10/561920110.db2.gz SUTQJRNQIINAFC-MUUNZHRXSA-N 1 1 525.671 4.282 1 30 KIEFMO NC(=O)N(O)CCC#Cc1ccc(OCC[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000028386529 561921237 /nfs/dbraw/zinc/92/12/37/561921237.db2.gz NDNBZMHADGKSLT-UHFFFAOYSA-N 1 1 534.607 4.262 1 30 KIEFMO CCc1c(C(=O)N2CCc3cc4ccnc(N5CC[N@H+]6CCC[C@@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028526956 561932270 /nfs/dbraw/zinc/93/22/70/561932270.db2.gz GXMYCNTVOUYSEA-RUZDIDTESA-N 1 1 517.637 4.342 1 30 KIEFMO CCc1c(C(=O)N2CCc3cc4ccnc(N5CC[N@H+]6CCC[C@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000028527821 561932658 /nfs/dbraw/zinc/93/26/58/561932658.db2.gz GXMYCNTVOUYSEA-VWLOTQADSA-N 1 1 517.637 4.342 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(OC)cc2)CCC[NH+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000028568416 561937260 /nfs/dbraw/zinc/93/72/60/561937260.db2.gz IZDUKJVDLGBCAP-UHFFFAOYSA-N 1 1 613.802 4.238 1 30 KIEFMO CC[C@@H](C)[C@@H](C(=O)OC)N(C(=O)c1ccccc1)C1CC[NH+](Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000028637704 561941831 /nfs/dbraw/zinc/94/18/31/561941831.db2.gz BPVNAIXDUGHXJR-BTYSJIOQSA-N 1 1 527.669 4.498 1 30 KIEFMO CC[C@H](C)[C@@H](C(=O)OC)N(C(=O)c1ccccc1)C1CC[NH+](Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000028637707 561941816 /nfs/dbraw/zinc/94/18/16/561941816.db2.gz BPVNAIXDUGHXJR-IADCTJSHSA-N 1 1 527.669 4.498 1 30 KIEFMO COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CC[NH+](Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000028637843 561941800 /nfs/dbraw/zinc/94/18/00/561941800.db2.gz JIQCIFBJBNOOJC-NDEPHWFRSA-N 1 1 545.709 4.205 1 30 KIEFMO O[C@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712533 561953029 /nfs/dbraw/zinc/95/30/29/561953029.db2.gz MDFNCVQLAREQIX-MMGPEKFASA-N 1 1 520.559 4.156 1 30 KIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCN(c2ccc(/N=C/c3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1F ZINC000028712534 561952999 /nfs/dbraw/zinc/95/29/99/561952999.db2.gz MDFNCVQLAREQIX-XAPOKAOCSA-N 1 1 520.559 4.156 1 30 KIEFMO Cc1ccc(/C=N/c2ccc(N3CC[NH+](C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712543 561953005 /nfs/dbraw/zinc/95/30/05/561953005.db2.gz ZYKAKKWNYWMOCB-NKFAJQHGSA-N 1 1 516.596 4.325 1 30 KIEFMO Cc1ccc(/C=N/c2ccc(N3CC[NH+](C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 ZINC000028712544 561953081 /nfs/dbraw/zinc/95/30/81/561953081.db2.gz ZYKAKKWNYWMOCB-HHGXZHMRSA-N 1 1 516.596 4.325 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3cccc(C#N)c3)sc21 ZINC000028901582 561980030 /nfs/dbraw/zinc/98/00/30/561980030.db2.gz HBEJHAUYAXENEH-XMMPIXPASA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3cccc(C#N)c3)sc21 ZINC000028901582 561980028 /nfs/dbraw/zinc/98/00/28/561980028.db2.gz HBEJHAUYAXENEH-XMMPIXPASA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@H](O)c3cccc(C#N)c3)sc21 ZINC000028901587 561980075 /nfs/dbraw/zinc/98/00/75/561980075.db2.gz HBEJHAUYAXENEH-DEOSSOPVSA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@H](O)c3cccc(C#N)c3)sc21 ZINC000028901587 561980074 /nfs/dbraw/zinc/98/00/74/561980074.db2.gz HBEJHAUYAXENEH-DEOSSOPVSA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccc(C#N)cc3)sc21 ZINC000028901594 561980005 /nfs/dbraw/zinc/98/00/05/561980005.db2.gz ADJLHJNJHATWAI-XMMPIXPASA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccc(C#N)cc3)sc21 ZINC000028901594 561980003 /nfs/dbraw/zinc/98/00/03/561980003.db2.gz ADJLHJNJHATWAI-XMMPIXPASA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@H](O)c3ccc(C#N)cc3)sc21 ZINC000028901599 561979999 /nfs/dbraw/zinc/97/99/99/561979999.db2.gz ADJLHJNJHATWAI-DEOSSOPVSA-N 1 1 521.042 4.220 1 30 KIEFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@H](O)c3ccc(C#N)cc3)sc21 ZINC000028901599 561979997 /nfs/dbraw/zinc/97/99/97/561979997.db2.gz ADJLHJNJHATWAI-DEOSSOPVSA-N 1 1 521.042 4.220 1 30 KIEFMO CC(C)C1(CC#N)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028949815 561980914 /nfs/dbraw/zinc/98/09/14/561980914.db2.gz IBRAVLGKFAKISM-FTJBHMTQSA-N 1 1 507.078 4.260 1 30 KIEFMO N#CCC1(C2CC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028949818 561980932 /nfs/dbraw/zinc/98/09/32/561980932.db2.gz YZPQNVSDLAVTJH-FTJBHMTQSA-N 1 1 505.062 4.014 1 30 KIEFMO CN1c2ccccc2[C@@H]([N@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951566 561981618 /nfs/dbraw/zinc/98/16/18/561981618.db2.gz SCRKEDSZWRHMLN-WJOKGBTCSA-N 1 1 552.704 4.239 1 30 KIEFMO CN1c2ccccc2[C@@H]([N@@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951566 561981617 /nfs/dbraw/zinc/98/16/17/561981617.db2.gz SCRKEDSZWRHMLN-WJOKGBTCSA-N 1 1 552.704 4.239 1 30 KIEFMO CN1c2ccccc2[C@H]([N@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951567 561981689 /nfs/dbraw/zinc/98/16/89/561981689.db2.gz SCRKEDSZWRHMLN-HKBQPEDESA-N 1 1 552.704 4.239 1 30 KIEFMO CN1c2ccccc2[C@H]([N@@H+]2CCCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c2ccccc2S1(=O)=O ZINC000028951567 561981687 /nfs/dbraw/zinc/98/16/87/561981687.db2.gz SCRKEDSZWRHMLN-HKBQPEDESA-N 1 1 552.704 4.239 1 30 KIEFMO N#Cc1ccc(Cn2cncc2CN2CCC[N@H+]([C@@H]3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1 ZINC000028951587 561981660 /nfs/dbraw/zinc/98/16/60/561981660.db2.gz MOEKWEOHPBQAGQ-DIPNUNPCSA-N 1 1 665.864 4.331 1 30 KIEFMO N#Cc1ccc(Cn2cncc2CN2CCC[N@@H+]([C@@H]3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1 ZINC000028951587 561981659 /nfs/dbraw/zinc/98/16/59/561981659.db2.gz MOEKWEOHPBQAGQ-DIPNUNPCSA-N 1 1 665.864 4.331 1 30 KIEFMO N#Cc1ccc(Cn2cncc2CN2CCC[N@H+]([C@H]3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1 ZINC000028951589 561981700 /nfs/dbraw/zinc/98/17/00/561981700.db2.gz MOEKWEOHPBQAGQ-QNGWXLTQSA-N 1 1 665.864 4.331 1 30 KIEFMO N#Cc1ccc(Cn2cncc2CN2CCC[N@@H+]([C@H]3c4ccccc4N(CCCN4CCOCC4)S(=O)(=O)c4ccccc43)CC2)cc1 ZINC000028951589 561981698 /nfs/dbraw/zinc/98/16/98/561981698.db2.gz MOEKWEOHPBQAGQ-QNGWXLTQSA-N 1 1 665.864 4.331 1 30 KIEFMO CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC#N)C[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975306 561986431 /nfs/dbraw/zinc/98/64/31/561986431.db2.gz JIVLHFRCJCETBI-WPFOTENUSA-N 1 1 526.682 4.084 1 30 KIEFMO CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC#N)CC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975417 561986591 /nfs/dbraw/zinc/98/65/91/561986591.db2.gz XLKVTYHUNRLGJS-WPFOTENUSA-N 1 1 526.682 4.084 1 30 KIEFMO N#CCN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000029046031 561992714 /nfs/dbraw/zinc/99/27/14/561992714.db2.gz BFPVIFSFUVSFRI-DHLKQENFSA-N 1 1 501.458 4.430 1 30 KIEFMO N#CCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000029046033 561992708 /nfs/dbraw/zinc/99/27/08/561992708.db2.gz BFPVIFSFUVSFRI-RDGATRHJSA-N 1 1 501.458 4.430 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[NH+](Cn2cccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000029131849 562003193 /nfs/dbraw/zinc/00/31/93/562003193.db2.gz FQSCBSBOPRBFJY-UHFFFAOYSA-N 1 1 570.781 4.096 1 30 KIEFMO COC[C@H]1OC(=O)C(C[NH+]2CCC(c3ccccc3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134620 562004190 /nfs/dbraw/zinc/00/41/90/562004190.db2.gz HROOKPMCLZTXOG-OATSTQGVSA-N 1 1 591.701 4.132 1 30 KIEFMO N#CCCN(CCCCCC[N@H+](CCC#N)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000029206082 562005183 /nfs/dbraw/zinc/00/51/83/562005183.db2.gz YVONJLKDCCOIRO-UHFFFAOYSA-N 1 1 596.732 4.351 1 30 KIEFMO N#CCCN(CCCCCC[N@@H+](CCC#N)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000029206082 562005182 /nfs/dbraw/zinc/00/51/82/562005182.db2.gz YVONJLKDCCOIRO-UHFFFAOYSA-N 1 1 596.732 4.351 1 30 KIEFMO COc1ccc(CC[N@@H+](C)CC#CCN2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000034774023 562040416 /nfs/dbraw/zinc/04/04/16/562040416.db2.gz MYBVXVGZZUPTPK-UDPYREPESA-N 1 1 520.629 4.074 1 30 KIEFMO COc1ccc(CC[N@@H+](C)CC#CCN2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000034774026 562040423 /nfs/dbraw/zinc/04/04/23/562040423.db2.gz MYBVXVGZZUPTPK-NPYONTDKSA-N 1 1 520.629 4.074 1 30 KIEFMO N#CCN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000036185380 562050711 /nfs/dbraw/zinc/05/07/11/562050711.db2.gz BFPVIFSFUVSFRI-WIOPSUGQSA-N 1 1 501.458 4.430 1 30 KIEFMO N#CCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@H]1C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000036185383 562050696 /nfs/dbraw/zinc/05/06/96/562050696.db2.gz BFPVIFSFUVSFRI-RCZVLFRGSA-N 1 1 501.458 4.430 1 30 KIEFMO CCCC[N@H+]1CC[C@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000036351969 562059524 /nfs/dbraw/zinc/05/95/24/562059524.db2.gz IGCXXFVEWDCCKV-NVQXNPDNSA-N 1 1 525.671 4.140 1 30 KIEFMO CCCC[N@H+]1CC[C@@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000036351970 562059484 /nfs/dbraw/zinc/05/94/84/562059484.db2.gz IGCXXFVEWDCCKV-BKMJKUGQSA-N 1 1 525.671 4.140 1 30 KIEFMO CC[C@H](C)[N@H+]1CC[C@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000036351972 562059464 /nfs/dbraw/zinc/05/94/64/562059464.db2.gz XDBJJTDYSZNDQT-YBXDKENTSA-N 1 1 525.671 4.138 1 30 KIEFMO C/C(CC[N@H+]1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000038149166 562065852 /nfs/dbraw/zinc/06/58/52/562065852.db2.gz MMTWPSBVCICZHS-PRFFCKGPSA-N 1 1 573.690 4.155 1 30 KIEFMO COc1ccc(/C=C2\CN(C)C[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000038246651 562070661 /nfs/dbraw/zinc/07/06/61/562070661.db2.gz FKVYUWBEARAXJY-HQFFFJSOSA-N 1 1 523.633 4.165 1 30 KIEFMO COc1ccc(/C=C2\CN(C)C[C@]3(C2=O)[C@H](c2ccc(OC)cc2)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000038246651 562070660 /nfs/dbraw/zinc/07/06/60/562070660.db2.gz FKVYUWBEARAXJY-HQFFFJSOSA-N 1 1 523.633 4.165 1 30 KIEFMO COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)C[N@@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040395827 562074607 /nfs/dbraw/zinc/07/46/07/562074607.db2.gz GUCPPTMXHWEDGC-IWIOTLIISA-N 1 1 523.633 4.165 1 30 KIEFMO COc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1OC)C[N@H+](C)[C@@]21C(=O)Nc2ccccc21 ZINC000040395827 562074606 /nfs/dbraw/zinc/07/46/06/562074606.db2.gz GUCPPTMXHWEDGC-IWIOTLIISA-N 1 1 523.633 4.165 1 30 KIEFMO CN1c2ccccc2[C@@]2(C1=O)[N@@H+](C)C[C@H](c1ccc(F)cc1)[C@]21CN(C)C/C(=C\c2ccc(F)cc2)C1=O ZINC000040401696 562074601 /nfs/dbraw/zinc/07/46/01/562074601.db2.gz KNBVBMMYNWNGLD-LBOJAEDFSA-N 1 1 513.588 4.450 1 30 KIEFMO CN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccc(F)cc1)[C@]21CN(C)C/C(=C\c2ccc(F)cc2)C1=O ZINC000040401696 562074599 /nfs/dbraw/zinc/07/45/99/562074599.db2.gz KNBVBMMYNWNGLD-LBOJAEDFSA-N 1 1 513.588 4.450 1 30 KIEFMO C=CCO[C@]1(C)CC[N@@H+]2C[C@@]34C[C@@]5(c6ccc7c(c6NC5=O)OC=CC(C)(C)O7)C(C)(C)[C@H]3C[C@]21C(=O)N4C ZINC000040786131 562079713 /nfs/dbraw/zinc/07/97/13/562079713.db2.gz LLKBTGUKELHRBH-TYKZQMRWSA-N 1 1 533.669 4.006 1 30 KIEFMO COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)C[N@@H+](C)[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000040896975 562083127 /nfs/dbraw/zinc/08/31/27/562083127.db2.gz FKVYUWBEARAXJY-IMQXWHGBSA-N 1 1 523.633 4.165 1 30 KIEFMO COc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(OC)cc2)C[N@H+](C)[C@@]32C(=O)Nc3ccccc32)cc1 ZINC000040896975 562083126 /nfs/dbraw/zinc/08/31/26/562083126.db2.gz FKVYUWBEARAXJY-IMQXWHGBSA-N 1 1 523.633 4.165 1 30 KIEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#CCOc2ccc(C(F)(F)F)cc2)nn1 ZINC000042803059 562087989 /nfs/dbraw/zinc/08/79/89/562087989.db2.gz LQEOBGAFSZXXLP-ZZLSTAPRSA-N 1 1 603.686 4.185 1 30 KIEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#CCOc2ccc(C(F)(F)F)cc2)nn1 ZINC000042803066 562087972 /nfs/dbraw/zinc/08/79/72/562087972.db2.gz LQEOBGAFSZXXLP-ZPGKDKQYSA-N 1 1 603.686 4.185 1 30 KIEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#Cc2cccc3ccccc23)nn1 ZINC000042804393 562088698 /nfs/dbraw/zinc/08/86/98/562088698.db2.gz OBTHICGFFLCLIW-DGBUFOLOSA-N 1 1 555.723 4.289 1 30 KIEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#Cc2cccc3ccccc23)nn1 ZINC000042804404 562088684 /nfs/dbraw/zinc/08/86/84/562088684.db2.gz OBTHICGFFLCLIW-DHESOHDNSA-N 1 1 555.723 4.289 1 30 KIEFMO C=CC[N@@H+](Cc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043120996 562646150 /nfs/dbraw/zinc/64/61/50/562646150.db2.gz ZRDPEOJWJJEIAF-MUUNZHRXSA-N 1 1 549.534 4.260 1 30 KIEFMO C=CC[N@@H+](Cc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043120998 562646168 /nfs/dbraw/zinc/64/61/68/562646168.db2.gz ZRDPEOJWJJEIAF-NDEPHWFRSA-N 1 1 549.534 4.260 1 30 KIEFMO C[n+]1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N([NH+]=C(N)N)C(C)(C)C)cc3)cc2)cc1 ZINC000043967594 562651324 /nfs/dbraw/zinc/65/13/24/562651324.db2.gz UYYGLRSJEPLQMN-UHFFFAOYSA-O 1 1 579.685 4.061 1 30 KIEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000044281669 562653175 /nfs/dbraw/zinc/65/31/75/562653175.db2.gz YKYYDTUYTPRZMS-JBSJHMMZSA-N 1 1 573.660 4.155 1 30 KIEFMO C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)O1)n1cc(C#Cc2ccc(C(F)(F)F)cc2)nn1 ZINC000044281676 562653229 /nfs/dbraw/zinc/65/32/29/562653229.db2.gz YKYYDTUYTPRZMS-YLLRDDDBSA-N 1 1 573.660 4.155 1 30 KIEFMO C=CCO[C@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532 ZINC000044418190 562657263 /nfs/dbraw/zinc/65/72/63/562657263.db2.gz GICDOVUDOFRTQS-PGVSONQQSA-N 1 1 512.650 4.365 1 30 KIEFMO COc1cc2[nH+]c(N3CCC(CNC(=O)c4ccc(-c5cccc(C#N)c5)cc4)CC3)nc(N)c2cc1OC ZINC000045192984 562658688 /nfs/dbraw/zinc/65/86/88/562658688.db2.gz REKGPRIBCRCTFD-UHFFFAOYSA-N 1 1 522.609 4.414 1 30 KIEFMO Cc1c(C(=O)N2CCc3cc4nccc(N5CC[N@H+]6CCC[C@H]6C5)c4cc32)cnn1-c1ccc(C#N)cc1 ZINC000045210776 562659283 /nfs/dbraw/zinc/65/92/83/562659283.db2.gz HHRSJFKQVIFHNC-DEOSSOPVSA-N 1 1 503.610 4.088 1 30 KIEFMO COc1cc2[nH+]c(N3CCC(CNC(=O)c4ccc(-c5ccc(C#N)cc5)cc4)CC3)nc(N)c2cc1OC ZINC000045230102 562659559 /nfs/dbraw/zinc/65/95/59/562659559.db2.gz WKNMQWFCZGKLEL-UHFFFAOYSA-N 1 1 522.609 4.414 1 30 KIEFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4([NH2+]CC#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000045299032 562660401 /nfs/dbraw/zinc/66/04/01/562660401.db2.gz CBXVLPYSCOZBAI-ZBBWKFRYSA-N 1 1 503.042 4.131 1 30 KIEFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC#Cc5ccc(Cl)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000045299032 562660400 /nfs/dbraw/zinc/66/04/00/562660400.db2.gz CBXVLPYSCOZBAI-ZBBWKFRYSA-N 1 1 503.042 4.131 1 30 KIEFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)O/C(=C\c2cc(O)c(O)c(O)c2)C3=O)c1 ZINC000049045542 562663666 /nfs/dbraw/zinc/66/36/66/562663666.db2.gz YMJAIDWXOYOGGU-QFEZKATASA-N 1 1 520.538 4.039 1 30 KIEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1F ZINC000049053028 562663801 /nfs/dbraw/zinc/66/38/01/562663801.db2.gz ZUFJTNRPRGYLSX-QHCPKHFHSA-N 1 1 510.372 4.420 1 30 KIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1F ZINC000049053032 562663804 /nfs/dbraw/zinc/66/38/04/562663804.db2.gz ZUFJTNRPRGYLSX-HSZRJFAPSA-N 1 1 510.372 4.420 1 30 KIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1F ZINC000049055044 562663878 /nfs/dbraw/zinc/66/38/78/562663878.db2.gz KEUYIYUVSSPRJM-HSZRJFAPSA-N 1 1 509.479 4.132 1 30 KIEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1F ZINC000049055047 562663868 /nfs/dbraw/zinc/66/38/68/562663868.db2.gz KEUYIYUVSSPRJM-QHCPKHFHSA-N 1 1 509.479 4.132 1 30 KIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1F ZINC000049066725 562663949 /nfs/dbraw/zinc/66/39/49/562663949.db2.gz GONMVCYSZHCIGB-HSZRJFAPSA-N 1 1 509.479 4.132 1 30 KIEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1F ZINC000049066727 562663944 /nfs/dbraw/zinc/66/39/44/562663944.db2.gz GONMVCYSZHCIGB-QHCPKHFHSA-N 1 1 509.479 4.132 1 30 KIEFMO O[C@@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1F ZINC000049067036 562663924 /nfs/dbraw/zinc/66/39/24/562663924.db2.gz BDGINHHVQZBYMG-HSZRJFAPSA-N 1 1 510.372 4.420 1 30 KIEFMO O[C@](Cn1cncn1)(C[NH+]1CCC(=NOCc2ccc(Cl)c(Cl)c2)CC1)c1ccc(F)cc1F ZINC000049067038 562663939 /nfs/dbraw/zinc/66/39/39/562663939.db2.gz BDGINHHVQZBYMG-QHCPKHFHSA-N 1 1 510.372 4.420 1 30 KIEFMO CC(=O)OCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049694784 562669730 /nfs/dbraw/zinc/66/97/30/562669730.db2.gz FOQOMFKDGCMDFY-UHFFFAOYSA-N 1 1 595.527 4.427 1 30 KIEFMO CC(C)(C)OC(=O)N1CC[NH+](C[C@H](O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049695073 562670180 /nfs/dbraw/zinc/67/01/80/562670180.db2.gz FYCUDBGTTRTECY-MHZLTWQESA-N 1 1 688.678 4.488 1 30 KIEFMO CC(C)(C)OC(=O)N1CC[NH+](C[C@@H](O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049695074 562670168 /nfs/dbraw/zinc/67/01/68/562670168.db2.gz FYCUDBGTTRTECY-HHHXNRCGSA-N 1 1 688.678 4.488 1 30 KIEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNS(=O)(=O)c5ccccc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695324 562670399 /nfs/dbraw/zinc/67/03/99/562670399.db2.gz BAKJPRTXUIRICM-UHFFFAOYSA-N 1 1 708.306 4.122 1 30 KIEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#CC4CCCCC4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049709915 562671443 /nfs/dbraw/zinc/67/14/43/562671443.db2.gz UMVNAWHZGFCQCR-UHFFFAOYSA-N 1 1 545.149 4.175 1 30 KIEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccccc4Cl)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049709981 562671502 /nfs/dbraw/zinc/67/15/02/562671502.db2.gz LXHBNHMJEMPJNL-UHFFFAOYSA-N 1 1 573.546 4.297 1 30 KIEFMO CCCCCCCC[N@H+]1CCN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCS(=O)(=O)[C@@H]2C(C)C)[C@H](C(=O)NC(C)(C)C)C1 ZINC000049720451 562672096 /nfs/dbraw/zinc/67/20/96/562672096.db2.gz ODUDZQZUKNNLMD-PCYHVKPNSA-N 1 1 664.954 4.158 1 30 KIEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049722759 562672518 /nfs/dbraw/zinc/67/25/18/562672518.db2.gz XEDVBJPLYKRSKG-UHFFFAOYSA-N 1 1 573.546 4.297 1 30 KIEFMO CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4cccc(Cl)c4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049722787 562672506 /nfs/dbraw/zinc/67/25/06/562672506.db2.gz LTLWPSWDISGRGY-UHFFFAOYSA-N 1 1 573.546 4.297 1 30 KIEFMO C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CC[NH+](C)CC2)c1 ZINC000049746213 562674349 /nfs/dbraw/zinc/67/43/49/562674349.db2.gz SCGDDMDYSQTMGW-UHFFFAOYSA-N 1 1 563.702 4.433 1 30 KIEFMO C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CC[NH+](CCOC)CC2)c1 ZINC000049746578 562674494 /nfs/dbraw/zinc/67/44/94/562674494.db2.gz ORDNSHRYPJOLOS-UHFFFAOYSA-N 1 1 607.755 4.450 1 30 KIEFMO C[C@H](NC=CC=[NH+][C@@H](C)C(=O)OCCCCNC(=O)OCc1ccccc1)C(=O)OCCCCNC(=O)OCc1ccccc1 ZINC000049757178 562675664 /nfs/dbraw/zinc/67/56/64/562675664.db2.gz WXXCTIDZGJTNIT-CVMMKUNQSA-N 1 1 624.735 4.437 1 30 KIEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@]3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@@H]2C1 ZINC000049762086 562676373 /nfs/dbraw/zinc/67/63/73/562676373.db2.gz UNBHWKGKEYWBDN-VCQOIINCSA-N 1 1 539.724 4.325 1 30 KIEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@@]3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@@H]2C1 ZINC000049762088 562676345 /nfs/dbraw/zinc/67/63/45/562676345.db2.gz UNBHWKGKEYWBDN-OEYLZLLESA-N 1 1 539.724 4.325 1 30 KIEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@]3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@@H]2C1 ZINC000049762137 562676352 /nfs/dbraw/zinc/67/63/52/562676352.db2.gz XBORXGHEVHTVAZ-UNTHUGQZSA-N 1 1 527.713 4.180 1 30 KIEFMO Cc1cc(C#N)nc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@@]3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@@H]2C1 ZINC000049762139 562676380 /nfs/dbraw/zinc/67/63/80/562676380.db2.gz XBORXGHEVHTVAZ-OVWOLCBMSA-N 1 1 527.713 4.180 1 30 KIEFMO Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3C2=O)c2c1[nH+]ccc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000049793438 562684861 /nfs/dbraw/zinc/68/48/61/562684861.db2.gz USHQLFYWHWDLTR-AUDBHAKFSA-N 1 1 607.671 4.433 1 30 KIEFMO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(CCCCCCNC(N)=[NH2+])CC4)c3Cl)c2n1 ZINC000049938138 562695132 /nfs/dbraw/zinc/69/51/32/562695132.db2.gz FNVANISCBXLVHO-UHFFFAOYSA-N 1 1 692.714 4.464 1 30 KIEFMO Cc1ccc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12 ZINC000053313416 562697601 /nfs/dbraw/zinc/69/76/01/562697601.db2.gz DCAPWVKXVRKJLK-UHFFFAOYSA-N 1 1 504.638 4.315 1 30 KIEFMO Cn1c(/C=C/C(=O)c2ccccc2)cc2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058591298 562700457 /nfs/dbraw/zinc/70/04/57/562700457.db2.gz QMCFOCBLALARSQ-UPHKCQIQSA-N 1 1 508.618 4.326 1 30 KIEFMO Cn1c(C=CC(=O)Cc2ccccc2)cc2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058603896 562700943 /nfs/dbraw/zinc/70/09/43/562700943.db2.gz PNVAUVMLVVGKGB-HDEQETDDSA-N 1 1 522.645 4.255 1 30 KIEFMO Cc1occc1C(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058660410 562701378 /nfs/dbraw/zinc/70/13/78/562701378.db2.gz SAYAGJKLQPFHAK-WLEBWKPRSA-N 1 1 512.606 4.227 1 30 KIEFMO COc1ccc(-c2nsc(C)c2C(=O)N=C(N)NCc2cc(Cl)c(NC(=O)C[NH+](C)C)c(Cl)c2)cc1 ZINC000059998860 562702521 /nfs/dbraw/zinc/70/25/21/562702521.db2.gz PLMSKSIJUKAJBL-UHFFFAOYSA-N 1 1 549.484 4.179 1 30 KIEFMO CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC[NH+](CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000072317177 562733179 /nfs/dbraw/zinc/73/31/79/562733179.db2.gz MDOHUUXUSJCWPN-UHFFFAOYSA-N 1 1 509.441 4.168 1 30 KIEFMO O=C1[C@H](N(CC[NH+]2CCCCC2)S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC=CCN1O ZINC000073165518 562734434 /nfs/dbraw/zinc/73/44/34/562734434.db2.gz SRFKWSJTGCWGBQ-XMMPIXPASA-N 1 1 520.051 4.155 1 30 KIEFMO C=C[C@]1(C)C[C@@H](OC(=O)N2Cc3ccc(NC(=O)CC[NH+]4CCN(CCO)CC4)cc3C2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000082165393 562741421 /nfs/dbraw/zinc/74/14/21/562741421.db2.gz CZXAHZINJFICFL-ASFOFASGSA-N 1 1 678.871 4.081 1 30 KIEFMO CC(C)(C)c1ccnc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1 ZINC000084653246 562746794 /nfs/dbraw/zinc/74/67/94/562746794.db2.gz BXBKECSXPXOHQB-IBZMOEQTSA-N 1 1 601.585 4.079 1 30 KIEFMO Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F ZINC000084653658 562746973 /nfs/dbraw/zinc/74/69/73/562746973.db2.gz OCEZDSXYNMWVGV-AZOIQLNYSA-N 1 1 628.485 4.285 1 30 KIEFMO C=CC[N@H+](CCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653957 562747138 /nfs/dbraw/zinc/74/71/38/562747138.db2.gz YAAQUMMXBKZCIB-HSZRJFAPSA-N 1 1 507.379 4.164 1 30 KIEFMO C=CC[N@H+](CCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084653958 562747080 /nfs/dbraw/zinc/74/70/80/562747080.db2.gz YAAQUMMXBKZCIB-QHCPKHFHSA-N 1 1 507.379 4.164 1 30 KIEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3Cl)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084688824 562749273 /nfs/dbraw/zinc/74/92/73/562749273.db2.gz UUYRTQPGDCUTNE-XZFDQLJLSA-N 1 1 535.044 4.185 1 30 KIEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(Br)cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690164 562749482 /nfs/dbraw/zinc/74/94/82/562749482.db2.gz DGDDSWICTRCIHV-RLPNJSHFSA-N 1 1 579.495 4.294 1 30 KIEFMO COc1ccc2c(c1OCc1cn(Cc3cccc(Cl)c3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690554 562749661 /nfs/dbraw/zinc/74/96/61/562749661.db2.gz JXUVAACTMRYIHX-RLPNJSHFSA-N 1 1 535.044 4.185 1 30 KIEFMO COc1ccc2c(c1OCc1cn(Cc3ccc(Cl)cc3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690555 562749628 /nfs/dbraw/zinc/74/96/28/562749628.db2.gz RSNQLARPXBKVFM-RLPNJSHFSA-N 1 1 535.044 4.185 1 30 KIEFMO COc1ccc2c(c1OCc1cn(Cc3ccccc3Br)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690556 562749648 /nfs/dbraw/zinc/74/96/48/562749648.db2.gz AGDATNKTUNUWDD-XZFDQLJLSA-N 1 1 579.495 4.294 1 30 KIEFMO COc1ccc2c(c1OCc1cn(Cc3cccc(Br)c3)nn1)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000084690557 562749671 /nfs/dbraw/zinc/74/96/71/562749671.db2.gz ACSZTYCVVVMVMF-RLPNJSHFSA-N 1 1 579.495 4.294 1 30 KIEFMO Cc1[nH+]c(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(ccnc2CCC#N)s1 ZINC000084707425 562750069 /nfs/dbraw/zinc/75/00/69/562750069.db2.gz PHYVEDBYYGXQFE-XLIPMNMSSA-N 1 1 629.665 4.499 1 30 KIEFMO CC(C)[N@@H+](C)[C@@H]1CC[C@H](NC(=O)Cc2nc3c(cccc3C(F)(F)F)[nH]2)[C@H](CS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000084741994 562752209 /nfs/dbraw/zinc/75/22/09/562752209.db2.gz ZUMFLMDNBASWLS-MZKRTTBSSA-N 1 1 575.657 4.463 1 30 KIEFMO C#Cc1cccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCC[NH+]5CCOCC5)ccc43)s2)c1 ZINC000084759347 562752902 /nfs/dbraw/zinc/75/29/02/562752902.db2.gz SSPVPZDWZWZEAN-UHFFFAOYSA-N 1 1 547.666 4.359 1 30 KIEFMO C[C@@H]1[NH2+][C@H](CC[C@@H]2Cc3cccc(c3)C[C@H]3C[C@@]4(C)C[C@@H](CC#C[C@@H](CCCC[C@@](O)(CC(=O)[O-])C[NH2+]4)C2)N3)CC[C@H]1O ZINC000085488049 291846283 /nfs/dbraw/zinc/84/62/83/291846283.db2.gz GSIOQLCYCOOZDL-BTLGVOMUSA-N 1 1 593.853 4.332 1 30 biogenic,in-vitro KIEFMO COc1cc2c(cc1O)[C@H](CC[C@H](O)CCc1ccnc(N)c1)C#C[C@H]([C@H](O)CCC[C@H](CCO)[C@@H]1C[NH2+][C@@H]3CC(=O)CC[C@@H]3C1)C(=O)CC2 ZINC000085631142 565163519 /nfs/dbraw/zinc/16/35/19/565163519.db2.gz CQZAODPYHRUSEO-MYIRWEATSA-N 1 1 689.894 4.248 1 30 biogenic,in-vitro KIEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)[C@H](O)CO)c2)[C@@H](OCCO)CCCC1 ZINC000085631912 291835117 /nfs/dbraw/zinc/83/51/17/291835117.db2.gz LSWLWNAWHAZPBV-UVOYDFEASA-N 1 1 662.848 4.281 1 30 biogenic,in-vitro KIEFMO CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3cc[nH+]c(N)c3)[C@H](O)CO)c2)[C@@H](O)CCCC1 ZINC000085631927 291835107 /nfs/dbraw/zinc/83/51/07/291835107.db2.gz SRMKPJNFOYLXKX-PHGJFMQESA-N 1 1 618.795 4.265 1 30 biogenic,in-vitro KIEFMO CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(O[C@H](C[C@H](Cc2ccc[nH]2)c2cc[nH+]c(N)c2)[C@H](O)CO)c1 ZINC000085632039 560067629 /nfs/dbraw/zinc/06/76/29/560067629.db2.gz HWWYCBLQRXDQSX-RKMWUEFOSA-N 1 1 582.762 4.406 1 30 biogenic,in-vitro KIEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@@H](c3ccc(O)c(OC)c3)[N@H+]2C)ccc1O ZINC000095562990 562763836 /nfs/dbraw/zinc/76/38/36/562763836.db2.gz QQPJOZVTIBGZPC-SZPZYZBQSA-N 1 1 508.527 4.247 1 30 KIEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@@H](c3ccc(O)c(OC)c3)[N@@H+]2C)ccc1O ZINC000095562990 562763835 /nfs/dbraw/zinc/76/38/35/562763835.db2.gz QQPJOZVTIBGZPC-SZPZYZBQSA-N 1 1 508.527 4.247 1 30 KIEFMO COc1cc([C@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095562991 562763818 /nfs/dbraw/zinc/76/38/18/562763818.db2.gz QQPJOZVTIBGZPC-FGZHOGPDSA-N 1 1 508.527 4.247 1 30 KIEFMO COc1cc([C@@H]2CC(=NOC(=O)c3cc(O)cc(O)c3)C[C@@H](c3ccc(O)c(OC)c3)[NH+]2C)ccc1O ZINC000095562992 562763823 /nfs/dbraw/zinc/76/38/23/562763823.db2.gz QQPJOZVTIBGZPC-VXKWHMMOSA-N 1 1 508.527 4.247 1 30 KIEFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095567094 562765516 /nfs/dbraw/zinc/76/55/16/562765516.db2.gz MDOYVFKNEUUJOX-AKOVUPKNSA-N 1 1 576.759 4.377 1 30 KIEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095571044 562768714 /nfs/dbraw/zinc/76/87/14/562768714.db2.gz IKGSUPSSSGZUEK-NVDQFQLTSA-N 1 1 540.708 4.014 1 30 KIEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095571044 562768713 /nfs/dbraw/zinc/76/87/13/562768713.db2.gz IKGSUPSSSGZUEK-NVDQFQLTSA-N 1 1 540.708 4.014 1 30 KIEFMO Cc1ccc(NC(=O)c2ccc(CN3CC[NH+](CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 ZINC000095583241 562772860 /nfs/dbraw/zinc/77/28/60/562772860.db2.gz NYKXOFIGGDPRIF-UHFFFAOYSA-N 1 1 561.608 4.424 1 30 KIEFMO C[NH+](C)CCCOc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095584137 562773156 /nfs/dbraw/zinc/77/31/56/562773156.db2.gz IWFCHVFNIBQVHE-DEOSSOPVSA-N 1 1 500.647 4.264 1 30 KIEFMO C[NH+](C)CCCOc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCCC2)c1 ZINC000095584138 562773146 /nfs/dbraw/zinc/77/31/46/562773146.db2.gz IWFCHVFNIBQVHE-XMMPIXPASA-N 1 1 500.647 4.264 1 30 KIEFMO NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCNCC5)c4)c3)nn2CCC[NH+]2CCSCC2)C1 ZINC000095594811 562776565 /nfs/dbraw/zinc/77/65/65/562776565.db2.gz DDJHTMHHXPMIFZ-UHFFFAOYSA-N 1 1 666.679 4.178 1 30 KIEFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095598710 562777444 /nfs/dbraw/zinc/77/74/44/562777444.db2.gz MDOYVFKNEUUJOX-UOMUQXIMSA-N 1 1 576.759 4.377 1 30 KIEFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2cccc(F)c2)Oc2ncc(C#CCc3ccccc3)cc2C1=O ZINC000095599363 562778003 /nfs/dbraw/zinc/77/80/03/562778003.db2.gz BWFIMAOVJASCHW-VDWGHMIBSA-N 1 1 515.629 4.167 1 30 KIEFMO CC(C)CC#Cc1ccc2c(c1)O[C@H](C[N@@H+](C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095599834 562778401 /nfs/dbraw/zinc/77/84/01/562778401.db2.gz FDGHAWSAFBNHNV-VHFRWLAGSA-N 1 1 516.679 4.124 1 30 KIEFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095599886 562778418 /nfs/dbraw/zinc/77/84/18/562778418.db2.gz IKGSUPSSSGZUEK-UOMUQXIMSA-N 1 1 540.708 4.014 1 30 KIEFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095599886 562778417 /nfs/dbraw/zinc/77/84/17/562778417.db2.gz IKGSUPSSSGZUEK-UOMUQXIMSA-N 1 1 540.708 4.014 1 30 KIEFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095602316 562780023 /nfs/dbraw/zinc/78/00/23/562780023.db2.gz MDOYVFKNEUUJOX-QOMXPILVSA-N 1 1 576.759 4.377 1 30 KIEFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2cccc(F)c2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095602781 562780251 /nfs/dbraw/zinc/78/02/51/562780251.db2.gz PEEJAUXHJGOSQX-UMQWNRPGSA-N 1 1 537.657 4.265 1 30 KIEFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cccc(F)c2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O ZINC000095603724 562780659 /nfs/dbraw/zinc/78/06/59/562780659.db2.gz PEEJAUXHJGOSQX-YHGPEZAFSA-N 1 1 537.657 4.265 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665378 562788104 /nfs/dbraw/zinc/78/81/04/562788104.db2.gz CDJDWUSDSOHWNB-GVHUSKQXSA-N 1 1 627.855 4.367 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc3c2[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095665378 562788103 /nfs/dbraw/zinc/78/81/03/562788103.db2.gz CDJDWUSDSOHWNB-GVHUSKQXSA-N 1 1 627.855 4.367 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665381 562788131 /nfs/dbraw/zinc/78/81/31/562788131.db2.gz CDJDWUSDSOHWNB-PFFFZIHFSA-N 1 1 627.855 4.367 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc3c2[C@@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095665381 562788130 /nfs/dbraw/zinc/78/81/30/562788130.db2.gz CDJDWUSDSOHWNB-PFFFZIHFSA-N 1 1 627.855 4.367 1 30 KIEFMO CC(C)CC#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699191 562788555 /nfs/dbraw/zinc/78/85/55/562788555.db2.gz UNVYUPBYRQCOOI-LOYIFYEOSA-N 1 1 516.679 4.124 1 30 KIEFMO CC(C)CC#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1cccc(F)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095699197 562788576 /nfs/dbraw/zinc/78/85/76/562788576.db2.gz UNVYUPBYRQCOOI-VHSZZVNMSA-N 1 1 516.679 4.124 1 30 KIEFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095699272 562788591 /nfs/dbraw/zinc/78/85/91/562788591.db2.gz IKGSUPSSSGZUEK-QOMXPILVSA-N 1 1 540.708 4.014 1 30 KIEFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ncc(C#CCN(C)C)cc2C1=O ZINC000095699272 562788590 /nfs/dbraw/zinc/78/85/90/562788590.db2.gz IKGSUPSSSGZUEK-QOMXPILVSA-N 1 1 540.708 4.014 1 30 KIEFMO CC(C)CC#Cc1ccc2c(c1)O[C@@H](C[N@@H+](C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O ZINC000095699423 562788573 /nfs/dbraw/zinc/78/85/73/562788573.db2.gz FDGHAWSAFBNHNV-LOYIFYEOSA-N 1 1 516.679 4.124 1 30 KIEFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O ZINC000095713704 562788679 /nfs/dbraw/zinc/78/86/79/562788679.db2.gz MDOYVFKNEUUJOX-WBXFWKJNSA-N 1 1 576.759 4.377 1 30 KIEFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccncc2)Oc2ncc(C#CCC3CCCCC3)cc2C1=O ZINC000095774009 562789004 /nfs/dbraw/zinc/78/90/04/562789004.db2.gz MOHYNDWRXWCXBE-JWZKTCGFSA-N 1 1 504.675 4.151 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095867172 562789844 /nfs/dbraw/zinc/78/98/44/562789844.db2.gz CDJDWUSDSOHWNB-AECJBDNTSA-N 1 1 627.855 4.367 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@](=O)C(C)(C)C)C3)c1 ZINC000095867172 562789843 /nfs/dbraw/zinc/78/98/43/562789843.db2.gz CDJDWUSDSOHWNB-AECJBDNTSA-N 1 1 627.855 4.367 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095867173 562789831 /nfs/dbraw/zinc/78/98/31/562789831.db2.gz CDJDWUSDSOHWNB-VMSFCLRKSA-N 1 1 627.855 4.367 1 30 KIEFMO CN(C)CC#Cc1cccc(-c2nc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 ZINC000095867173 562789830 /nfs/dbraw/zinc/78/98/30/562789830.db2.gz CDJDWUSDSOHWNB-VMSFCLRKSA-N 1 1 627.855 4.367 1 30 KIEFMO C#C[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CC[N@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1 ZINC000096174208 562791806 /nfs/dbraw/zinc/79/18/06/562791806.db2.gz WYYCGJHDDHWKSD-GPJMPKJXSA-N 1 1 643.727 4.222 1 30 KIEFMO C[N@H+]1CCC[C@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000096176207 562792213 /nfs/dbraw/zinc/79/22/13/562792213.db2.gz RWVSQUXEINVGII-DEOSSOPVSA-N 1 1 556.613 4.225 1 30 KIEFMO C[C@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CC[N@@H+](C)C4)c3c2)c1=O ZINC000096176241 562792262 /nfs/dbraw/zinc/79/22/62/562792262.db2.gz BKPAUUSCLLOPKJ-GGAORHGYSA-N 1 1 556.613 4.396 1 30 KIEFMO C[N@H+]1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5cc(F)c(F)c(F)c5)c4=O)cc32)C1 ZINC000096176248 562792255 /nfs/dbraw/zinc/79/22/55/562792255.db2.gz UHBVFLGVFHNDLJ-JOCHJYFZSA-N 1 1 574.603 4.364 1 30 KIEFMO O=C(NCC#Cc1ccc2nccc(OC[C@@H]3CCC[N@@H+](CCN4CCOCC4)C3)c2c1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O ZINC000096176250 562792248 /nfs/dbraw/zinc/79/22/48/562792248.db2.gz VQWVZOPSZPOCSV-HHHXNRCGSA-N 1 1 673.736 4.067 1 30 KIEFMO CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000096273114 562794414 /nfs/dbraw/zinc/79/44/14/562794414.db2.gz MSOWFEGZEMCNQZ-UIHIWPSYSA-N 1 1 554.465 4.453 1 30 in-vitro KIEFMO N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H]([NH3+])c3ccccc3)cc2)cc1)c1ccccc1 ZINC000096926983 562802481 /nfs/dbraw/zinc/80/24/81/562802481.db2.gz IQMBMFPPZPOSBD-CLLHQPRTSA-N 1 1 668.798 4.345 1 30 KIEFMO N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H]([NH3+])c3ccccc3)cc2)cc1)c1ccccc1 ZINC000096926984 562802523 /nfs/dbraw/zinc/80/25/23/562802523.db2.gz IQMBMFPPZPOSBD-ZYADHFCISA-N 1 1 668.798 4.345 1 30 KIEFMO Cc1ncnc(Oc2ccc(OCc3ccccn3)c(Cl)c2)c1C#Cc1ccc(C[NH2+]CCS(C)(=O)=O)o1 ZINC000096928290 562802868 /nfs/dbraw/zinc/80/28/68/562802868.db2.gz OXVLLRKQVDMXSI-UHFFFAOYSA-N 1 1 553.040 4.332 1 30 KIEFMO O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C1(CC[NH+](Cc3ccc(F)cc3)CC1)O2)NO ZINC000096928388 562802895 /nfs/dbraw/zinc/80/28/95/562802895.db2.gz UDLYEDDLAIQOBB-UKTHLTGXSA-N 1 1 501.558 4.371 1 30 KIEFMO Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1cc(C(=O)N2CC[NH+](C)CC2)ccn1 ZINC000098185476 562805907 /nfs/dbraw/zinc/80/59/07/562805907.db2.gz KCHJWTXUFSTVQD-UHFFFAOYSA-N 1 1 522.653 4.413 1 30 KIEFMO COC(=O)[C@@H]1C(c2ccc(Br)cc2)=NO[C@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000103084904 562814245 /nfs/dbraw/zinc/81/42/45/562814245.db2.gz WHAVQVITUVZYGP-DGQNHYTBSA-N 1 1 611.489 4.045 1 30 KIEFMO COC(=O)[C@H]1C(c2ccc(Br)cc2)=NO[C@@H]1c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C ZINC000103092654 562814290 /nfs/dbraw/zinc/81/42/90/562814290.db2.gz WHAVQVITUVZYGP-QSKDNPADSA-N 1 1 611.489 4.045 1 30 KIEFMO CC[NH+]1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc43)n2)CC1 ZINC000103211722 562816699 /nfs/dbraw/zinc/81/66/99/562816699.db2.gz NBWRKVXXAJVOED-UHFFFAOYSA-N 1 1 521.507 4.383 1 30 KIEFMO CSc1sc2c(c1-c1ccc([N+](=O)[O-])cc1)-n1cccc1/C2=N\OCOCC[NH+]1CCN(C)CC1 ZINC000103233031 562818412 /nfs/dbraw/zinc/81/84/12/562818412.db2.gz XECMZJWNILWSHZ-NJNXFGOHSA-N 1 1 513.645 4.140 1 30 KIEFMO C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@@]2(C1)[C@H](c1ccccc1)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260879 562821275 /nfs/dbraw/zinc/82/12/75/562821275.db2.gz LHISBHNARPPDIO-JKHBRONLSA-N 1 1 503.602 4.231 1 30 KIEFMO C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)[C@@]2(C1)[C@H](c1ccccc1)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260879 562821274 /nfs/dbraw/zinc/82/12/74/562821274.db2.gz LHISBHNARPPDIO-JKHBRONLSA-N 1 1 503.602 4.231 1 30 KIEFMO C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@@]2(C1)[C@H](c1ccccc1OC)C[N@@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260883 562821259 /nfs/dbraw/zinc/82/12/59/562821259.db2.gz LSLPXJPINXJYED-AOBXVYRYSA-N 1 1 563.654 4.248 1 30 KIEFMO C=CC(=O)N1C/C(=C\c2ccccc2OC)C(=O)[C@@]2(C1)[C@H](c1ccccc1OC)C[N@H+](C)[C@@]21c2ccccc2NC1=O ZINC000103260883 562821258 /nfs/dbraw/zinc/82/12/58/562821258.db2.gz LSLPXJPINXJYED-AOBXVYRYSA-N 1 1 563.654 4.248 1 30 KIEFMO C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(C[NH+](CC)CC)nn2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000103266987 562822357 /nfs/dbraw/zinc/82/23/57/562822357.db2.gz UKPZRCRQQUFBJX-SKJCYMNFSA-N 1 1 514.711 4.026 1 30 KIEFMO CCc1nccc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000114413755 562828202 /nfs/dbraw/zinc/82/82/02/562828202.db2.gz PVBOQUDQBXGDMO-UHFFFAOYSA-N 1 1 530.072 4.278 1 30 KIEFMO N#Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H]([NH+]4CCOCC4)CC5)c3)nc2c1 ZINC000141658302 562833631 /nfs/dbraw/zinc/83/36/31/562833631.db2.gz IIGBGMMYWHJVLM-JYFHCDHNSA-N 1 1 581.702 4.082 1 30 KIEFMO C[N@H+]1CCC[C@@H](COc2ccnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc32)C1 ZINC000144974404 562836771 /nfs/dbraw/zinc/83/67/71/562836771.db2.gz RWVSQUXEINVGII-XMMPIXPASA-N 1 1 556.613 4.225 1 30 KIEFMO C[C@@H](c1ccc(F)c(F)c1)n1cccc(C(=O)NCC#Cc2ccc3nccc(OC[C@H]4CC[N@@H+](C)C4)c3c2)c1=O ZINC000144978475 562836805 /nfs/dbraw/zinc/83/68/05/562836805.db2.gz BKPAUUSCLLOPKJ-GMAHTHKFSA-N 1 1 556.613 4.396 1 30 KIEFMO C[NH+]1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6(CC#N)CC6)ccn5)n4)ccc3[nH]2)CC1 ZINC000145333041 562837016 /nfs/dbraw/zinc/83/70/16/562837016.db2.gz FPSONZBFEQZYPO-UHFFFAOYSA-N 1 1 522.613 4.224 1 30 KIEFMO Cc1ccc(C(=O)Nc2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CC[NH+](C)CC3)nc21 ZINC000148238059 562840698 /nfs/dbraw/zinc/84/06/98/562840698.db2.gz NMCRSGTWBIZYBT-UHFFFAOYSA-N 1 1 521.629 4.277 1 30 KIEFMO Cc1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CC[NH+](C)CC3)nc21 ZINC000148240126 562840706 /nfs/dbraw/zinc/84/07/06/562840706.db2.gz ITQLMVYSBJJSBL-UHFFFAOYSA-N 1 1 547.545 4.366 1 30 KIEFMO COCC[NH+]1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(F)(F)F)ccc5C#N)ccc4C)c3n2)CC1 ZINC000148344286 562841104 /nfs/dbraw/zinc/84/11/04/562841104.db2.gz GVJLWUAXPHZRKT-UHFFFAOYSA-N 1 1 591.598 4.383 1 30 KIEFMO COCC[NH+]1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5ccc(C#N)c(C(F)(F)F)c5)ccc4C)c3n2)CC1 ZINC000148344760 562841128 /nfs/dbraw/zinc/84/11/28/562841128.db2.gz NSRPSZQNSNJZLA-UHFFFAOYSA-N 1 1 591.598 4.383 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CC[NH+](C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1 ZINC000148345934 562841100 /nfs/dbraw/zinc/84/11/00/562841100.db2.gz JZVFIQIVDZHJFC-UHFFFAOYSA-N 1 1 558.130 4.048 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148391788 562841251 /nfs/dbraw/zinc/84/12/51/562841251.db2.gz OIYXEHIRFQIXQT-UHFFFAOYSA-N 1 1 501.034 4.047 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C(C)C)CC3)c(OC(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000148595425 562841493 /nfs/dbraw/zinc/84/14/93/562841493.db2.gz YGVHCXSQVBCYKI-UHFFFAOYSA-N 1 1 538.574 4.148 1 30 KIEFMO CCc1ncnc(-c2cc(Cl)c(C(=O)N3CC[N@H+]4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148675239 562841641 /nfs/dbraw/zinc/84/16/41/562841641.db2.gz UVPHXYOQBIOXLJ-IBGZPJMESA-N 1 1 521.452 4.310 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(NC)nc1 ZINC000148689599 562841652 /nfs/dbraw/zinc/84/16/52/562841652.db2.gz LRSQBMMOLVJBMX-UHFFFAOYSA-N 1 1 545.087 4.133 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[N@H+]4CCCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148891918 562841960 /nfs/dbraw/zinc/84/19/60/562841960.db2.gz CLSLSCNOLJJNCB-NRFANRHFSA-N 1 1 501.034 4.047 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[N@@H+]4CCCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000148891918 562841959 /nfs/dbraw/zinc/84/19/59/562841959.db2.gz CLSLSCNOLJJNCB-NRFANRHFSA-N 1 1 501.034 4.047 1 30 KIEFMO Cc1nc2cnc3ccc(C#CCNC(=O)c4cc(Cl)nn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1[C@H]1CCC[N@H+](C)C1 ZINC000149585680 562842745 /nfs/dbraw/zinc/84/27/45/562842745.db2.gz OMRKTRXTMSYVBV-QFIPXVFZSA-N 1 1 616.072 4.478 1 30 KIEFMO CO[C@@H]1COCC[C@@H]1[N@@H+](C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(F)(F)F)ccc2C#N)C1 ZINC000150153837 562842885 /nfs/dbraw/zinc/84/28/85/562842885.db2.gz YPOAJRQGQGCJMH-LYDKOJGMSA-N 1 1 546.634 4.051 1 30 KIEFMO CO[C@@H]1COCC[C@@H]1[N@@H+](C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C#N)cc(C(F)(F)F)c2)C1 ZINC000150158694 562842917 /nfs/dbraw/zinc/84/29/17/562842917.db2.gz NCYYLOYEOMDWAI-ZJWGYTSTSA-N 1 1 546.634 4.051 1 30 KIEFMO CO[C@@H]1COCC[C@@H]1[N@@H+](C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2cccc(C(F)(F)F)c2C#N)C1 ZINC000150161235 562842912 /nfs/dbraw/zinc/84/29/12/562842912.db2.gz QCGWPMNZHSFPHW-HTUSDHDISA-N 1 1 546.634 4.051 1 30 KIEFMO CO[C@@H]1COCC[C@@H]1[N@@H+](C)[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000150243206 562843000 /nfs/dbraw/zinc/84/30/00/562843000.db2.gz SXWDBLZCCQOLDG-HFKTXZBDSA-N 1 1 546.634 4.051 1 30 KIEFMO C=CCN(C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1)[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H]1CN(C(=O)C2CCCC2)C[C@]1(O)c1cccc(F)c1 ZINC000150544763 562844369 /nfs/dbraw/zinc/84/43/69/562844369.db2.gz LFDYSTASJDWYLF-RHSPRFOHSA-N 1 1 695.902 4.305 1 30 KIEFMO COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCC[NH+](C)C)c(C(C)C)s4)n(C)c3)n(C)c2)c1 ZINC000163654292 562849404 /nfs/dbraw/zinc/84/94/04/562849404.db2.gz HLBSVCYVLXOXLT-UHFFFAOYSA-N 1 1 647.806 4.175 1 30 KIEFMO Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(N3CC[NH+](C)CC3)nc21 ZINC000166159718 562850343 /nfs/dbraw/zinc/85/03/43/562850343.db2.gz HNVRFULKQVDXJU-UHFFFAOYSA-N 1 1 521.629 4.277 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 ZINC000167398432 562850774 /nfs/dbraw/zinc/85/07/74/562850774.db2.gz DAFFDQWXZHICNF-UHFFFAOYSA-N 1 1 516.649 4.349 1 30 KIEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167412496 562850828 /nfs/dbraw/zinc/85/08/28/562850828.db2.gz RXPSVBLKTSEXFO-UHFFFAOYSA-N 1 1 519.024 4.186 1 30 KIEFMO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](C(C)C)CC3)c(C(F)(F)F)c2)c1C#Cc1ccc(N)nc1 ZINC000167436563 562850811 /nfs/dbraw/zinc/85/08/11/562850811.db2.gz RMDMQRLDXOVESD-UHFFFAOYSA-N 1 1 522.575 4.268 1 30 KIEFMO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 ZINC000167438422 562850789 /nfs/dbraw/zinc/85/07/89/562850789.db2.gz FKSJHWZVXJQMHU-UHFFFAOYSA-N 1 1 507.013 4.042 1 30 KIEFMO CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCC([NH+]4CCOCC4)CC3)c(F)c2)cn1 ZINC000167450296 562850847 /nfs/dbraw/zinc/85/08/47/562850847.db2.gz UPYIWCUWZHOISR-UHFFFAOYSA-N 1 1 542.659 4.009 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310772 562854952 /nfs/dbraw/zinc/85/49/52/562854952.db2.gz YJIZOCDBTPNZSG-MUUNZHRXSA-N 1 1 565.659 4.439 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cc3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(O)cc4)cc3)n2)CC1 ZINC000169310774 562854975 /nfs/dbraw/zinc/85/49/75/562854975.db2.gz YJIZOCDBTPNZSG-NDEPHWFRSA-N 1 1 565.659 4.439 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310779 562854973 /nfs/dbraw/zinc/85/49/73/562854973.db2.gz DCXSHVYWZHBRCL-HHHXNRCGSA-N 1 1 550.648 4.128 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccccc4)cc3)n2)CC1 ZINC000169310780 562854983 /nfs/dbraw/zinc/85/49/83/562854983.db2.gz DCXSHVYWZHBRCL-MHZLTWQESA-N 1 1 550.648 4.128 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310788 562854965 /nfs/dbraw/zinc/85/49/65/562854965.db2.gz CWUQJUPMUCRXJA-HHHXNRCGSA-N 1 1 568.638 4.267 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc(F)cc4)cc3)n2)CC1 ZINC000169310789 562854944 /nfs/dbraw/zinc/85/49/44/562854944.db2.gz CWUQJUPMUCRXJA-MHZLTWQESA-N 1 1 568.638 4.267 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310790 562854936 /nfs/dbraw/zinc/85/49/36/562854936.db2.gz OWRXZVQTGOJYSC-HHHXNRCGSA-N 1 1 595.645 4.036 1 30 KIEFMO C[NH+]1CCN(c2nc(Oc3ccc(C#N)cn3)nc(-c3ccc(N4C(=O)CS[C@H]4c4ccc([N+](=O)[O-])cc4)cc3)n2)CC1 ZINC000169310791 562854977 /nfs/dbraw/zinc/85/49/77/562854977.db2.gz OWRXZVQTGOJYSC-MHZLTWQESA-N 1 1 595.645 4.036 1 30 KIEFMO COc1ccc([C@@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cn4)nc(N4CC[NH+](C)CC4)n3)cc2)cc1 ZINC000169310795 562854981 /nfs/dbraw/zinc/85/49/81/562854981.db2.gz ONKSQVTWJHGLMT-NDEPHWFRSA-N 1 1 580.674 4.137 1 30 KIEFMO COc1ccc([C@H]2SCC(=O)N2c2ccc(-c3nc(Oc4ccc(C#N)cn4)nc(N4CC[NH+](C)CC4)n3)cc2)cc1 ZINC000169310796 562854967 /nfs/dbraw/zinc/85/49/67/562854967.db2.gz ONKSQVTWJHGLMT-MUUNZHRXSA-N 1 1 580.674 4.137 1 30 KIEFMO CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@@H](c2cc(F)cc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F ZINC000169327628 562858162 /nfs/dbraw/zinc/85/81/62/562858162.db2.gz BXLKBMGDBRRHRL-XXRCJBJWSA-N 1 1 554.465 4.453 1 30 KIEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[N@H+]3CCC[C@H]3CO)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353263 562863405 /nfs/dbraw/zinc/86/34/05/562863405.db2.gz LOGWXIGEVNPDLF-DPQYLHIPSA-N 1 1 627.848 4.475 1 30 KIEFMO C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)C[N@@H+]3CCC[C@H]3CO)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353263 562863404 /nfs/dbraw/zinc/86/34/04/562863404.db2.gz LOGWXIGEVNPDLF-DPQYLHIPSA-N 1 1 627.848 4.475 1 30 KIEFMO C#C[C@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CC[N@H+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cn3)C[C@H]2C)C1 ZINC000169694571 562865446 /nfs/dbraw/zinc/86/54/46/562865446.db2.gz WYYCGJHDDHWKSD-PNBVQZGLSA-N 1 1 643.727 4.222 1 30 KIEFMO CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CC[NH+](C4CCC4)CC3)c(F)c2)cn1 ZINC000169700690 562867705 /nfs/dbraw/zinc/86/77/05/562867705.db2.gz RBJIANHCYMYEBX-UHFFFAOYSA-N 1 1 512.633 4.382 1 30 KIEFMO C[N@H+]1CCC[C@@H](n2cnc3cnc4ccc(C#CCNC(=O)c5cc(Cl)nn(Cc6ccc(F)c(F)c6)c5=O)cc4c32)C1 ZINC000169710263 562870555 /nfs/dbraw/zinc/87/05/55/562870555.db2.gz PTGFQFFXADAMBX-OAQYLSRUSA-N 1 1 602.045 4.169 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(N)cc2)C1 ZINC000200202497 562873314 /nfs/dbraw/zinc/87/33/14/562873314.db2.gz SJTOVQPSOLVINM-UHFFFAOYSA-N 1 1 582.792 4.111 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(N)cc2)C1 ZINC000200202497 562873313 /nfs/dbraw/zinc/87/33/13/562873313.db2.gz 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CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CC[NH+](C)CC4)c4ccc(C#N)cc34)cc2)c1C ZINC000299831862 562885728 /nfs/dbraw/zinc/88/57/28/562885728.db2.gz ONNHKXZUCHZGMJ-UHFFFAOYSA-N 1 1 551.651 4.016 1 30 KIEFMO CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1OCC#CC[NH+]1CCN(c2ccccc2)CC1 ZINC000299835805 562886966 /nfs/dbraw/zinc/88/69/66/562886966.db2.gz LXNXIWIPMQLHSL-UHFFFAOYSA-N 1 1 587.717 4.261 1 30 KIEFMO O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000299838531 562887868 /nfs/dbraw/zinc/88/78/68/562887868.db2.gz NAKOTACEMIPVOT-RLBGMPNZSA-N 1 1 564.086 4.330 1 30 KIEFMO COc1cc2c(cc1OC)C[N@@H+](CCn1cc(COc3ccccc3NC(=O)c3ccc(C#N)cc3)nn1)CC2 ZINC000299839958 562888358 /nfs/dbraw/zinc/88/83/58/562888358.db2.gz UDLCHHVSBVOJOC-UHFFFAOYSA-N 1 1 538.608 4.057 1 30 KIEFMO COc1cc2c(cc1OC)C[N@H+](CCn1cc(COc3ccccc3NC(=O)c3ccc(C#N)cc3)nn1)CC2 ZINC000299839958 562888357 /nfs/dbraw/zinc/88/83/57/562888357.db2.gz UDLCHHVSBVOJOC-UHFFFAOYSA-N 1 1 538.608 4.057 1 30 KIEFMO CS(=O)(=O)c1ccc2c(c1)CC[N@H+](CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccccc3C#N)CC1)CC2 ZINC000299845987 562889595 /nfs/dbraw/zinc/88/95/95/562889595.db2.gz MSHSWAFZASVUIU-AWKDPZSRSA-N 1 1 505.684 4.141 1 30 KIEFMO O=C(/C=C/c1ccccc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1O ZINC000299850619 562890644 /nfs/dbraw/zinc/89/06/44/562890644.db2.gz CGCWSPMOZNHKHH-IRMKKINMSA-N 1 1 567.690 4.495 1 30 KIEFMO O=C(/C=C/c1ccccc1)c1ccc(OCc2cn([C@H]3CC(=O)N4C[C@@H]5CCC[N@H+]6CCC[C@H]([C@H]4C3)[C@H]56)nn2)cc1O ZINC000299850619 562890643 /nfs/dbraw/zinc/89/06/43/562890643.db2.gz CGCWSPMOZNHKHH-IRMKKINMSA-N 1 1 567.690 4.495 1 30 KIEFMO Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CC[NH2+]CC2)c2ncnc(N)c12 ZINC000299852030 562890845 /nfs/dbraw/zinc/89/08/45/562890845.db2.gz MFXDORGYVDKPEF-UHFFFAOYSA-N 1 1 631.707 4.060 1 30 KIEFMO COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCC[NH+]3CCOCC3)nc(-c3cccnc3)n2)c1 ZINC000299854687 562891428 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C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000653700718 562907363 /nfs/dbraw/zinc/90/73/63/562907363.db2.gz MNNCXSSPYRUTNP-UHFFFAOYSA-N 1 1 612.774 4.437 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000653700720 562907350 /nfs/dbraw/zinc/90/73/50/562907350.db2.gz MYOVKBMYWDVLOE-UHFFFAOYSA-N 1 1 612.774 4.437 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000653700720 562907349 /nfs/dbraw/zinc/90/73/49/562907349.db2.gz MYOVKBMYWDVLOE-UHFFFAOYSA-N 1 1 612.774 4.437 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccccc2N)C1 ZINC000653707139 562907883 /nfs/dbraw/zinc/90/78/83/562907883.db2.gz CHMTVWOTIITGQH-UHFFFAOYSA-N 1 1 582.792 4.111 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccccc2N)C1 ZINC000653707139 562907882 /nfs/dbraw/zinc/90/78/82/562907882.db2.gz CHMTVWOTIITGQH-UHFFFAOYSA-N 1 1 582.792 4.111 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(N)cc2)C1 ZINC000653707152 562907866 /nfs/dbraw/zinc/90/78/66/562907866.db2.gz HGUUREWGHDPUJH-UHFFFAOYSA-N 1 1 588.840 4.491 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2cccc(N)c2)C1 ZINC000653707191 562907873 /nfs/dbraw/zinc/90/78/73/562907873.db2.gz WXNLBKMQZBCAOB-UHFFFAOYSA-N 1 1 582.792 4.111 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2cccc(N)c2)C1 ZINC000653707191 562907872 /nfs/dbraw/zinc/90/78/72/562907872.db2.gz WXNLBKMQZBCAOB-UHFFFAOYSA-N 1 1 582.792 4.111 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000653713139 562908242 /nfs/dbraw/zinc/90/82/42/562908242.db2.gz FVOOBUOGJOQWGE-UHFFFAOYSA-N 1 1 612.774 4.437 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000653713139 562908241 /nfs/dbraw/zinc/90/82/41/562908241.db2.gz FVOOBUOGJOQWGE-UHFFFAOYSA-N 1 1 612.774 4.437 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000653713179 562908239 /nfs/dbraw/zinc/90/82/39/562908239.db2.gz SDMATHOYVMWRLG-UHFFFAOYSA-N 1 1 611.786 4.258 1 30 KIEFMO C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCC[N@H+](Cc2ccccc2)CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000653713179 562908238 /nfs/dbraw/zinc/90/82/38/562908238.db2.gz SDMATHOYVMWRLG-UHFFFAOYSA-N 1 1 611.786 4.258 1 30 KIEFMO CCc1cc2c(cc1C1=CCN(C(=O)[C@H]3COCC[NH2+]3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000653762816 562911509 /nfs/dbraw/zinc/91/15/09/562911509.db2.gz OJOFLNWBJDEXCW-AREMUKBSSA-N 1 1 508.622 4.076 1 30 KIEFMO CCc1cc2c(cc1C1=CCN(C(=O)[C@@H]3COCC[NH2+]3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O ZINC000653762818 562911475 /nfs/dbraw/zinc/91/14/75/562911475.db2.gz OJOFLNWBJDEXCW-SANMLTNESA-N 1 1 508.622 4.076 1 30 KIEFMO COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CC[N@H+](Cc2ccccc2)C4)cc(OC)c1OC ZINC000653764420 562911546 /nfs/dbraw/zinc/91/15/46/562911546.db2.gz AZBJNRBDZIAOJL-CCVNUDIWSA-N 1 1 504.612 4.233 1 30 KIEFMO COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CC[N@@H+](Cc2ccccc2)C4)cc(OC)c1OC ZINC000653764420 562911545 /nfs/dbraw/zinc/91/15/45/562911545.db2.gz AZBJNRBDZIAOJL-CCVNUDIWSA-N 1 1 504.612 4.233 1 30 KIEFMO C#Cc1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(C(=O)N5CC[NH+](C)CC5)cc4)cc32)c1 ZINC000653779702 562912093 /nfs/dbraw/zinc/91/20/93/562912093.db2.gz MBTWMAITGZHZNO-UHFFFAOYSA-N 1 1 505.582 4.386 1 30 KIEFMO C#Cc1ccc([C@H]2C=C(C(=O)N3CC[NH+](Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 ZINC000017544668 561755389 /nfs/dbraw/zinc/75/53/89/561755389.db2.gz AISVSYKMKBYSFD-XDFJSJKPSA-N 1 1 522.645 4.435 3 30 KIEFMO COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCCC[NH+]4CCOCC4)cc4c3[C@H](CCO)N([S@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095568291 562766505 /nfs/dbraw/zinc/76/65/05/562766505.db2.gz YDENBZUGLLSFCX-KBKXGZPRSA-N 1 1 674.864 4.319 3 30 KIEFMO COc1ccc(C#Cc2cccc(-c3nc(C(=O)NCCC[NH+]4CCOCC4)cc4c3[C@H](CCO)N([S@@](=O)C(C)(C)C)C4)c2)cc1OC ZINC000095568292 562766486 /nfs/dbraw/zinc/76/64/86/562766486.db2.gz YDENBZUGLLSFCX-OEQDRIHVSA-N 1 1 674.864 4.319 3 30 KIEFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2cccc(F)c2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O ZINC000095569793 562767671 /nfs/dbraw/zinc/76/76/71/562767671.db2.gz MEQOPGZAOPWKCY-BALWLHIASA-N 1 1 537.657 4.265 3 30 KIEFMO