smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(-c2nn(C[C@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000001494660 561676616 /nfs/dbraw/zinc/67/66/16/561676616.db2.gz BDILYKJUXTXFME-JOCHJYFZSA-N 0 1 599.157 3.171 1 0 KGAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(I)cc1 ZINC000001539418 561677120 /nfs/dbraw/zinc/67/71/20/561677120.db2.gz ZNTDIRUBXSTBGJ-NRFANRHFSA-N 0 1 568.433 3.370 1 0 in-vitro KGAFMN COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3[nH+]c(N)[nH]c3c2)n1 ZINC000001552821 561677569 /nfs/dbraw/zinc/67/75/69/561677569.db2.gz GCOUBMRQKZVBLN-OAQYLSRUSA-N 0 1 546.584 3.303 1 0 KGAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1ccc(I)cc1 ZINC000002004598 561680357 /nfs/dbraw/zinc/68/03/57/561680357.db2.gz JKCIKWIXDFDPQX-FQEVSTJZSA-N 0 1 553.422 3.059 1 0 KGAFMN CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000003914282 561684388 /nfs/dbraw/zinc/68/43/88/561684388.db2.gz NQXSBCTYTMQGGJ-ICAZUDSDSA-N 0 1 689.854 3.466 1 0 KGAFMN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O ZINC000003914690 561684559 /nfs/dbraw/zinc/68/45/59/561684559.db2.gz NDENPPYDSJTEJR-MYHRABSESA-N 0 1 654.809 3.230 1 0 KGAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@@H](Cc3cnc[nH]3)C1=O)C2 ZINC000003915912 561684922 /nfs/dbraw/zinc/68/49/22/561684922.db2.gz ULDLMDSZWNDNIE-WEVHYVHOSA-N 0 1 565.740 3.377 1 0 KGAFMN CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2ccccc2[nH]1 ZINC000003922690 561686043 /nfs/dbraw/zinc/68/60/43/561686043.db2.gz WOVROQCAJRMPKP-MNUOIFNESA-N 0 1 523.678 3.455 1 0 KGAFMN O=C(NC[C@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 ZINC000003922902 561686029 /nfs/dbraw/zinc/68/60/29/561686029.db2.gz QOVZWOLNSYSRRS-RDWPMWLKSA-N 0 1 710.575 3.353 1 0 KGAFMN Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCC(O)CC3)n2)cc1 ZINC000003940082 561689182 /nfs/dbraw/zinc/68/91/82/561689182.db2.gz BLNYVDXABPBMFQ-UHFFFAOYSA-N 0 1 663.739 3.250 1 0 KGAFMN CC(C)CNC(=S)N1CCN(c2ccc(N(Cc3cnc[nH]3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000003943485 561689511 /nfs/dbraw/zinc/68/95/11/561689511.db2.gz FFOXTNPFGAFLFN-UHFFFAOYSA-N 0 1 512.705 3.458 1 0 KGAFMN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000003944633 561689792 /nfs/dbraw/zinc/68/97/92/561689792.db2.gz LQBLSQUSWJJCSP-UZIBIQIJSA-N 0 1 557.732 3.242 1 0 KGAFMN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1 ZINC000003944634 561689719 /nfs/dbraw/zinc/68/97/19/561689719.db2.gz RWJPHGJNZTXMGR-GKLJYDMOSA-N 0 1 515.695 3.269 1 0 KGAFMN C[N@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Cl)c2[O-])CC1 ZINC000003989344 561693205 /nfs/dbraw/zinc/69/32/05/561693205.db2.gz DWGOCGSWVMAWCI-UHFFFAOYSA-N 0 1 525.414 3.108 1 0 KGAFMN C[N@@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Cl)c2[O-])CC1 ZINC000003989344 561693203 /nfs/dbraw/zinc/69/32/03/561693203.db2.gz DWGOCGSWVMAWCI-UHFFFAOYSA-N 0 1 525.414 3.108 1 0 KGAFMN CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000004098479 561693902 /nfs/dbraw/zinc/69/39/02/561693902.db2.gz OMVRKRVDDRUXPW-RJJCKBEYSA-N 0 1 500.684 3.183 1 0 in-vitro KGAFMN Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N[C@@H]5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1 ZINC000008675930 561706617 /nfs/dbraw/zinc/70/66/17/561706617.db2.gz UBYDKOVBKXBBGQ-JOCHJYFZSA-N 0 1 544.685 3.222 1 0 KGAFMN Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)N[C@H]5CCN(Cc6ccccc6)C5)cs4)CC3)c(C)n2n1 ZINC000008675931 561706624 /nfs/dbraw/zinc/70/66/24/561706624.db2.gz UBYDKOVBKXBBGQ-QFIPXVFZSA-N 0 1 544.685 3.222 1 0 KGAFMN C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1 ZINC000009575012 561709102 /nfs/dbraw/zinc/70/91/02/561709102.db2.gz DMSLVPBURQTCAM-YIGCMJQASA-N 0 1 797.943 3.423 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1 ZINC000013472299 561714213 /nfs/dbraw/zinc/71/42/13/561714213.db2.gz DANFDLDCLSODGV-IGKIAQTJSA-N 0 1 511.626 3.068 1 0 KGAFMN CCCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3CN4CCC3CC4)[nH]2)CC1 ZINC000013539207 561718228 /nfs/dbraw/zinc/71/82/28/561718228.db2.gz BCVLPDNMZNZKHT-XMMPIXPASA-N 0 1 502.663 3.498 1 0 KGAFMN CCCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3CN4CCC3CC4)[nH]2)CC1 ZINC000013539210 561718207 /nfs/dbraw/zinc/71/82/07/561718207.db2.gz BCVLPDNMZNZKHT-DEOSSOPVSA-N 0 1 502.663 3.498 1 0 KGAFMN CC(C)Oc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3CN4CCC3CC4)[nH]2)CC1 ZINC000013539213 561718223 /nfs/dbraw/zinc/71/82/23/561718223.db2.gz OHAHRRHFJYKMIV-XMMPIXPASA-N 0 1 502.663 3.496 1 0 KGAFMN CC(C)Oc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3CN4CCC3CC4)[nH]2)CC1 ZINC000013539216 561718169 /nfs/dbraw/zinc/71/81/69/561718169.db2.gz OHAHRRHFJYKMIV-DEOSSOPVSA-N 0 1 502.663 3.496 1 0 KGAFMN O=C(c1ccco1)N1CCN(c2ccc(=O)n(CCCCN3CCN(c4ccccc4Cl)CC3)n2)CC1 ZINC000013558464 561719278 /nfs/dbraw/zinc/71/92/78/561719278.db2.gz ZNFGWKYVUXVJNC-UHFFFAOYSA-N 0 1 525.053 3.055 1 0 KGAFMN C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([N@@H+](C)CCO)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583011 561720220 /nfs/dbraw/zinc/72/02/20/561720220.db2.gz UPGAAMXWKJXGSM-BHQPJMTKSA-N 0 1 517.711 3.302 1 0 KGAFMN C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]([N@H+](C)CCO)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583011 561720218 /nfs/dbraw/zinc/72/02/18/561720218.db2.gz UPGAAMXWKJXGSM-BHQPJMTKSA-N 0 1 517.711 3.302 1 0 KGAFMN COc1ccccc1N1CCN(C[C@@H](O)Cn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1 ZINC000013583194 561720338 /nfs/dbraw/zinc/72/03/38/561720338.db2.gz OLGPTESPJQDMGI-HSZRJFAPSA-N 0 1 524.065 3.300 1 0 KGAFMN COc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1 ZINC000013583198 561720323 /nfs/dbraw/zinc/72/03/23/561720323.db2.gz OLGPTESPJQDMGI-QHCPKHFHSA-N 0 1 524.065 3.300 1 0 KGAFMN CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C(C)=O)CC1)CCCC3)C(=O)N2 ZINC000013588491 561721008 /nfs/dbraw/zinc/72/10/08/561721008.db2.gz IYRNJHJVYCVQQA-MOHJPFBDSA-N 0 1 524.687 3.277 1 0 KGAFMN O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CCCCC2)s1)NN1CCOCC1 ZINC000013588760 561721226 /nfs/dbraw/zinc/72/12/26/561721226.db2.gz LSTRAYXTXXYFLO-UHFFFAOYSA-N 0 1 506.588 3.344 1 0 KGAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1 ZINC000013589355 561721235 /nfs/dbraw/zinc/72/12/35/561721235.db2.gz UTZKLFQVMQRYFM-GOSISDBHSA-N 0 1 525.581 3.468 1 0 KGAFMN CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000013589356 561721146 /nfs/dbraw/zinc/72/11/46/561721146.db2.gz JIOYUZWMHSSLSD-GOSISDBHSA-N 0 1 513.570 3.153 1 0 KGAFMN CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000013589362 561721328 /nfs/dbraw/zinc/72/13/28/561721328.db2.gz UTOYDNPOAJAXFI-LJQANCHMSA-N 0 1 515.630 3.436 1 0 KGAFMN COc1cccc(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c1OC ZINC000013606640 561721699 /nfs/dbraw/zinc/72/16/99/561721699.db2.gz JHJZWCFGCZBIET-UHFFFAOYSA-N 0 1 504.631 3.336 1 0 KGAFMN CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6c5OCCO6)CC4)cc32)CC1 ZINC000013606643 561721778 /nfs/dbraw/zinc/72/17/78/561721778.db2.gz ZKDTULNFGWCQJA-UHFFFAOYSA-N 0 1 502.615 3.090 1 0 KGAFMN COc1ccc(C(=O)OCCN(C)CCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1OC ZINC000013676189 561724074 /nfs/dbraw/zinc/72/40/74/561724074.db2.gz LOUNQSFGLZLKBD-DHZHZOJOSA-N 0 1 533.574 3.083 1 0 KGAFMN COc1cc(/C=C/C(=O)OCCN(C)CCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000013676191 561724051 /nfs/dbraw/zinc/72/40/51/561724051.db2.gz OQJUECBOQSHHEM-CMDGGOBGSA-N 0 1 533.574 3.083 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C ZINC000013677761 561724326 /nfs/dbraw/zinc/72/43/26/561724326.db2.gz SMTPLKRKLRVDQP-IGKIAQTJSA-N 0 1 511.626 3.035 1 0 KGAFMN Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)cc1 ZINC000013703816 561724918 /nfs/dbraw/zinc/72/49/18/561724918.db2.gz ZMFVNZUAHQQACM-UHFFFAOYSA-N 0 1 508.710 3.026 1 0 KGAFMN CNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1 ZINC000013764595 561728272 /nfs/dbraw/zinc/72/82/72/561728272.db2.gz BOCOQKWHWGXVMJ-UHFFFAOYSA-N 0 1 519.572 3.202 1 0 KGAFMN Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccc(F)cc4-c4ncco4)CC3)c12 ZINC000013764603 561728277 /nfs/dbraw/zinc/72/82/77/561728277.db2.gz FPZDPICFUSMQDJ-UHFFFAOYSA-N 0 1 520.613 3.397 1 0 KGAFMN CCCN(CC[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CC ZINC000013765589 561728409 /nfs/dbraw/zinc/72/84/09/561728409.db2.gz GKCGBBQXEYNYKZ-SDUSCBPUSA-N 0 1 518.632 3.327 1 0 KGAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC1OCCO1 ZINC000013780897 561729373 /nfs/dbraw/zinc/72/93/73/561729373.db2.gz ZUISPZKCFZDABE-YZIHRLCOSA-N 0 1 504.624 3.466 1 0 KGAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCN1CCCC1=O ZINC000013780912 561729306 /nfs/dbraw/zinc/72/93/06/561729306.db2.gz IWEQMCSDVPZVMA-UMTXDNHDSA-N 0 1 515.651 3.325 1 0 KGAFMN COc1ccc(NS(=O)(=O)c2cc(I)ccc2C)cc1N1CCN(C)CC1 ZINC000013782732 561729828 /nfs/dbraw/zinc/72/98/28/561729828.db2.gz LVFWTBJPVUYJFU-UHFFFAOYSA-N 0 1 501.390 3.161 1 0 KGAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(S(N)(=O)=O)c2C)c1Cl ZINC000013801633 561730697 /nfs/dbraw/zinc/73/06/97/561730697.db2.gz DJXXZZHIAPUFSR-UHFFFAOYSA-N 0 1 519.026 3.324 1 0 KGAFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000013802258 561730807 /nfs/dbraw/zinc/73/08/07/561730807.db2.gz LXRTYSPGPRSKRZ-XMMPIXPASA-N 0 1 527.572 3.400 1 0 KGAFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000013802260 561730827 /nfs/dbraw/zinc/73/08/27/561730827.db2.gz LXRTYSPGPRSKRZ-DEOSSOPVSA-N 0 1 527.572 3.400 1 0 KGAFMN O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](Cc5ccc(F)cc5)CC4)cc3cc-2[n-]1 ZINC000013833432 561733821 /nfs/dbraw/zinc/73/38/21/561733821.db2.gz JPTSXECDLXVSLG-UHFFFAOYSA-N 0 1 502.554 3.379 1 0 KGAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)N[C@H](Cc3cnc[nH]3)C1=O)C2 ZINC000014285470 561738989 /nfs/dbraw/zinc/73/89/89/561738989.db2.gz ULDLMDSZWNDNIE-GVVNTEAZSA-N 0 1 565.740 3.377 1 0 KGAFMN CC[C@@H](C)c1cc2c(Cl)c3c(c(=O)c-2c(O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O ZINC000014294481 561739361 /nfs/dbraw/zinc/73/93/61/561739361.db2.gz LGOPVBMUGSRUOT-CSKWEWBKSA-N 0 1 597.020 3.430 1 0 in-vitro KGAFMN CC[C@H](C)c1cc2c(Cl)c3c(c(=O)c-2c(O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@@H]1[C@H](OC)C=C[C@H](O)[C@@H]1C2=O ZINC000014294483 561739319 /nfs/dbraw/zinc/73/93/19/561739319.db2.gz LGOPVBMUGSRUOT-KGDXPGCSSA-N 0 1 597.020 3.430 1 0 in-vitro KGAFMN CC(C)C[C@H](C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000014884461 561740078 /nfs/dbraw/zinc/74/00/78/561740078.db2.gz KNWLTQIEQCDNSD-NQLYHHMXSA-N 0 1 534.701 3.379 1 0 KGAFMN CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 ZINC000014943365 561741469 /nfs/dbraw/zinc/74/14/69/561741469.db2.gz JINBNBDWOWBTIS-KVUXJRKHSA-N 0 1 616.759 3.052 1 0 KGAFMN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)C(=O)Nc2ccccc21 ZINC000014946406 561743709 /nfs/dbraw/zinc/74/37/09/561743709.db2.gz TVXXCEMEGNEGDU-RKXIUHAJSA-N 0 1 537.657 3.272 1 0 KGAFMN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)C(=O)Nc2ccccc21 ZINC000014946407 561743688 /nfs/dbraw/zinc/74/36/88/561743688.db2.gz TVXXCEMEGNEGDU-BQHYLKNRSA-N 0 1 537.657 3.272 1 0 KGAFMN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@]1(C)c2ccccc2N(C)C1=O ZINC000014946416 561743868 /nfs/dbraw/zinc/74/38/68/561743868.db2.gz GCGBTQJHRQVAMC-WCWDJGILSA-N 0 1 551.684 3.296 1 0 KGAFMN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@@]1(C)c2ccccc2N(C)C1=O ZINC000014946417 561743899 /nfs/dbraw/zinc/74/38/99/561743899.db2.gz GCGBTQJHRQVAMC-LAPDRWSTSA-N 0 1 551.684 3.296 1 0 KGAFMN CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O ZINC000014954124 561746895 /nfs/dbraw/zinc/74/68/95/561746895.db2.gz RFUKEYSMPSCDLJ-OMNZJWBCSA-N 0 1 596.769 3.114 1 0 KGAFMN CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O ZINC000014954127 581099300 /nfs/dbraw/zinc/09/93/00/581099300.db2.gz RFUKEYSMPSCDLJ-CLFZCTPNSA-N 0 1 596.769 3.114 1 0 in-vitro KGAFMN CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1 ZINC000014961899 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CCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026502610 561795897 /nfs/dbraw/zinc/79/58/97/561795897.db2.gz IREHWUXZKDMUOW-DTXPUJKBSA-N 0 1 611.699 3.265 1 0 KGAFMN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 ZINC000026567548 561797354 /nfs/dbraw/zinc/79/73/54/561797354.db2.gz WAWQJNZIPICEBB-CPCREDONSA-N 0 1 660.735 3.150 1 0 KGAFMN COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc5c(ccnc5N)cc4OC)C3=O)cc2c1 ZINC000026572684 561798408 /nfs/dbraw/zinc/79/84/08/561798408.db2.gz RTZPSFNQGNYELJ-QHCPKHFHSA-N 0 1 506.584 3.067 1 0 KGAFMN CC[C@H](NC(=O)[C@H](NC)[C@@H](OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000026651049 561808305 /nfs/dbraw/zinc/80/83/05/561808305.db2.gz VOOWKQLTXMDXLZ-RIRIGPCISA-N 0 1 642.794 3.364 1 0 KGAFMN CC(C)OC(=O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000026651786 561808467 /nfs/dbraw/zinc/80/84/67/561808467.db2.gz NQXSBCTYTMQGGJ-BSRAHXRFSA-N 0 1 689.854 3.466 1 0 KGAFMN CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000026651793 561808605 /nfs/dbraw/zinc/80/86/05/561808605.db2.gz NQXSBCTYTMQGGJ-IYGIBWMDSA-N 0 1 689.854 3.466 1 0 KGAFMN COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1n[nH]c(=O)[n-]1)[C@@H]2c1ccccc1 ZINC000026655539 561809187 /nfs/dbraw/zinc/80/91/87/561809187.db2.gz LSRPAIIWDVLKSE-SEIFXHLTSA-N 0 1 556.549 3.381 1 0 KGAFMN COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1n[nH]c(=O)[n-]1)[C@@H]2c1ccccc1 ZINC000026655539 561809186 /nfs/dbraw/zinc/80/91/86/561809186.db2.gz LSRPAIIWDVLKSE-SEIFXHLTSA-N 0 1 556.549 3.381 1 0 KGAFMN COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1n[nH]c(=O)[n-]1)[C@@H]2c1ccccc1 ZINC000026655544 561809282 /nfs/dbraw/zinc/80/92/82/561809282.db2.gz LSRPAIIWDVLKSE-CFRFINDLSA-N 0 1 556.549 3.381 1 0 KGAFMN 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ARUDLXWXICCXRJ-DVSFFSCISA-N 0 1 537.997 3.010 1 0 KGAFMN COc1ccc(S(=O)(=O)[N-]c2cc(Br)cc(Br)c2)cc1N1CC[NH2+]CC1 ZINC000027656703 561877782 /nfs/dbraw/zinc/87/77/82/561877782.db2.gz UVOSGSZEWAWRAU-UHFFFAOYSA-N 0 1 505.232 3.431 1 0 KGAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@@H]4CCCO4)n3)c(F)c2)CC1 ZINC000027728408 561881125 /nfs/dbraw/zinc/88/11/25/561881125.db2.gz MXZBLJQANKORGT-DVECYGJZSA-N 0 1 555.607 3.442 1 0 KGAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@H]4CCCO4)n3)c(F)c2)CC1 ZINC000027728417 561881164 /nfs/dbraw/zinc/88/11/64/561881164.db2.gz MXZBLJQANKORGT-NTKDMRAZSA-N 0 1 555.607 3.442 1 0 KGAFMN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[NH2+][C@H](CCN1Cc2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000027733824 561881563 /nfs/dbraw/zinc/88/15/63/561881563.db2.gz WKFUXNDEVSIEGA-PKTNWEFCSA-N 0 1 558.679 3.117 1 0 KGAFMN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027754954 561883465 /nfs/dbraw/zinc/88/34/65/561883465.db2.gz UQUFRFSCUYVXBM-ADWVOTLJSA-N 0 1 655.796 3.263 1 0 KGAFMN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)NCCc1ccccc1)Cc1cccc2ccccc21 ZINC000027756196 561883634 /nfs/dbraw/zinc/88/36/34/561883634.db2.gz UQUFRFSCUYVXBM-YPSSHVDOSA-N 0 1 655.796 3.263 1 0 KGAFMN COc1cc2c(c(C(C)C)c1)C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N(C)CCN(C)C)c1Cl)S2(=O)=O ZINC000027763565 561884331 /nfs/dbraw/zinc/88/43/31/561884331.db2.gz DKGGYBQSOCROOV-UHFFFAOYSA-N 0 1 622.549 3.267 1 0 KGAFMN O=C(NC[C@@H]1CCc2[nH]ncc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1 ZINC000027869506 561888071 /nfs/dbraw/zinc/88/80/71/561888071.db2.gz XZSAVYJAPIZAPG-MVNQZMKCSA-N 0 1 555.745 3.080 1 0 KGAFMN O=C(NC[C@H]1CCc2[nH]ncc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1 ZINC000027869515 561888034 /nfs/dbraw/zinc/88/80/34/561888034.db2.gz XZSAVYJAPIZAPG-RNJDCESWSA-N 0 1 555.745 3.080 1 0 KGAFMN CN1CCN(CCNC(=O)CC[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1 ZINC000027988583 561892682 /nfs/dbraw/zinc/89/26/82/561892682.db2.gz SSGSQDWMTRVGLY-XMMPIXPASA-N 0 1 566.574 3.418 1 0 KGAFMN CN1CCN(CCNC(=O)CC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1 ZINC000027988591 561892663 /nfs/dbraw/zinc/89/26/63/561892663.db2.gz SSGSQDWMTRVGLY-DEOSSOPVSA-N 0 1 566.574 3.418 1 0 KGAFMN CN1CCC[C@@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000027991888 561893224 /nfs/dbraw/zinc/89/32/24/561893224.db2.gz SNOAGTBFNMJEBZ-VFFRCKCKSA-N 0 1 652.837 3.258 1 0 KGAFMN CN1CCC[C@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000027991895 561893204 /nfs/dbraw/zinc/89/32/04/561893204.db2.gz SNOAGTBFNMJEBZ-ABVIYVDXSA-N 0 1 652.837 3.258 1 0 KGAFMN CCOCC(=O)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 ZINC000028002356 561894960 /nfs/dbraw/zinc/89/49/60/561894960.db2.gz RALSSEKCMJNMAN-UHFFFAOYSA-N 0 1 530.643 3.119 1 0 KGAFMN CN1CCC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028002860 561895074 /nfs/dbraw/zinc/89/50/74/561895074.db2.gz SNOAGTBFNMJEBZ-IIZANFQQSA-N 0 1 652.837 3.258 1 0 KGAFMN CN1CCC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028002865 561895063 /nfs/dbraw/zinc/89/50/63/561895063.db2.gz SNOAGTBFNMJEBZ-MZBLVXSRSA-N 0 1 652.837 3.258 1 0 KGAFMN O=C(N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1 ZINC000028090496 561899790 /nfs/dbraw/zinc/89/97/90/561899790.db2.gz NCRYZVVKCQAARP-CUPIEXAXSA-N 0 1 649.748 3.209 1 0 KGAFMN CCCC[N@@H+](C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028101114 561901652 /nfs/dbraw/zinc/90/16/52/561901652.db2.gz FOPISODUPUNAHD-LOSJGSFVSA-N 0 1 548.640 3.465 1 0 KGAFMN CCCC[N@@H+](C)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028101129 561901711 /nfs/dbraw/zinc/90/17/11/561901711.db2.gz FOPISODUPUNAHD-DQEYMECFSA-N 0 1 548.640 3.465 1 0 KGAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc3ccccc3n1)N(C)[C@@H]2c1ccc2ccccc2n1 ZINC000028105782 561902207 /nfs/dbraw/zinc/90/22/07/561902207.db2.gz UHYKARPTRKJNJF-OSCFFGAZSA-N 0 1 538.604 3.344 1 0 KGAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccnc3ccccc31)N(C)[C@@H]2c1ccnc2ccccc21 ZINC000028106680 561902536 /nfs/dbraw/zinc/90/25/36/561902536.db2.gz UIHCXYXGFGNYNJ-OSCFFGAZSA-N 0 1 538.604 3.344 1 0 KGAFMN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH+]1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028107332 561902438 /nfs/dbraw/zinc/90/24/38/561902438.db2.gz XICFXUPHXZNGBI-DQEYMECFSA-N 0 1 546.624 3.219 1 0 KGAFMN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH+]1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028107339 561902476 /nfs/dbraw/zinc/90/24/76/561902476.db2.gz XICFXUPHXZNGBI-LOSJGSFVSA-N 0 1 546.624 3.219 1 0 KGAFMN CC[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)C[NH+]1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028107346 561902412 /nfs/dbraw/zinc/90/24/12/561902412.db2.gz XICFXUPHXZNGBI-RPBOFIJWSA-N 0 1 546.624 3.219 1 0 KGAFMN CC[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)C[NH+]1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028107352 561902426 /nfs/dbraw/zinc/90/24/26/561902426.db2.gz XICFXUPHXZNGBI-JWQCQUIFSA-N 0 1 546.624 3.219 1 0 KGAFMN CC[C@H](C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028109469 561902929 /nfs/dbraw/zinc/90/29/29/561902929.db2.gz PIKMEJCYGLUULJ-YHCBXFNRSA-N 0 1 700.922 3.260 1 0 KGAFMN CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028128008 561905313 /nfs/dbraw/zinc/90/53/13/561905313.db2.gz YJFZKXTYNORCSU-QHCPKHFHSA-N 0 1 640.526 3.400 1 0 KGAFMN CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028128014 561905318 /nfs/dbraw/zinc/90/53/18/561905318.db2.gz YJFZKXTYNORCSU-HSZRJFAPSA-N 0 1 640.526 3.400 1 0 KGAFMN Cc1cc(C(=O)Nc2ccc(N3CCNCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1 ZINC000028233257 561909337 /nfs/dbraw/zinc/90/93/37/561909337.db2.gz XKWFITBTBHJPRG-UHFFFAOYSA-N 0 1 535.601 3.455 1 0 KGAFMN CCCCCCn1nnn(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)c1=O ZINC000028254445 561911263 /nfs/dbraw/zinc/91/12/63/561911263.db2.gz YDTUSTDADUHRPH-MHZLTWQESA-N 0 1 565.700 3.071 1 0 KGAFMN CCOC(=O)c1sc([N-]c2nc3c(c(N4CC[NH+](C)CC4)n2)OCCN3Cc2cc(OC)c(OC)c(OC)c2)nc1C ZINC000028337718 561913636 /nfs/dbraw/zinc/91/36/36/561913636.db2.gz HWTBQWVREIVKID-UHFFFAOYSA-N 0 1 599.714 3.338 1 0 KGAFMN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028339842 561913844 /nfs/dbraw/zinc/91/38/44/561913844.db2.gz BKOASLQLTJLPLS-QFIPXVFZSA-N 0 1 618.682 3.228 1 0 KGAFMN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028339851 561913870 /nfs/dbraw/zinc/91/38/70/561913870.db2.gz BKOASLQLTJLPLS-JOCHJYFZSA-N 0 1 618.682 3.228 1 0 KGAFMN CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028340969 561914032 /nfs/dbraw/zinc/91/40/32/561914032.db2.gz SCWHFQRBBAOZEQ-QHCPKHFHSA-N 0 1 549.075 3.449 1 0 KGAFMN CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028340976 561914028 /nfs/dbraw/zinc/91/40/28/561914028.db2.gz SCWHFQRBBAOZEQ-HSZRJFAPSA-N 0 1 549.075 3.449 1 0 KGAFMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1 ZINC000028378974 561919851 /nfs/dbraw/zinc/91/98/51/561919851.db2.gz WKDILKCNGHPSLM-MVPYWAIYSA-N 0 1 670.675 3.463 1 0 KGAFMN CS(=O)(=O)c1ccc(CN2CCCN(CC[C@@](O)(c3ccccc3)c3cccc(CO)c3)CC2)cc1 ZINC000028391845 561922370 /nfs/dbraw/zinc/92/23/70/561922370.db2.gz GEPFBLJYMJOADE-GDLZYMKVSA-N 0 1 508.684 3.416 1 0 KGAFMN CS(=O)(=O)c1cccc2c(CC[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccc(F)c4)c3)c[nH]c21 ZINC000028393554 561922798 /nfs/dbraw/zinc/92/27/98/561922798.db2.gz UBVQLYCPJXTQSE-QHCPKHFHSA-N 0 1 531.631 3.377 1 0 KGAFMN Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCN(CCO)CC1 ZINC000028455431 561923578 /nfs/dbraw/zinc/92/35/78/561923578.db2.gz FGCRRNZHRJUBBS-UHFFFAOYSA-N 0 1 691.793 3.008 1 0 KGAFMN COc1ccccc1N1CCN(C[C@@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1 ZINC000028455931 561923717 /nfs/dbraw/zinc/92/37/17/561923717.db2.gz UOANLNCCXWZSES-HSZRJFAPSA-N 0 1 615.516 3.251 1 0 KGAFMN COc1ccccc1N1CCN(C[C@H](O)Cn2nc(-c3ccc(I)cc3)c3c2CCN(C(C)=O)C3)CC1 ZINC000028455934 561923692 /nfs/dbraw/zinc/92/36/92/561923692.db2.gz UOANLNCCXWZSES-QHCPKHFHSA-N 0 1 615.516 3.251 1 0 KGAFMN COCCN(CCNC(=O)c1nc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC ZINC000028458736 561924490 /nfs/dbraw/zinc/92/44/90/561924490.db2.gz CKKBSSIIAACFGG-UHFFFAOYSA-N 0 1 695.781 3.388 1 0 KGAFMN CS(=O)(=O)c1cccc2c(CC[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3)c[nH]c21 ZINC000028459561 561924813 /nfs/dbraw/zinc/92/48/13/561924813.db2.gz SOATXVGPQNCJSR-QHCPKHFHSA-N 0 1 513.641 3.238 1 0 KGAFMN COc1cccc(S(=O)(=O)[N-]c2cccc([C@@H](O)C[NH2+]CCc3c[nH]c4c3cccc4S(C)(=O)=O)c2)c1 ZINC000028460277 561924919 /nfs/dbraw/zinc/92/49/19/561924919.db2.gz UUMFRFIBQGAIAY-DEOSSOPVSA-N 0 1 543.667 3.247 1 0 KGAFMN C[C@H](Cc1c[nH]c2c1cccc2S(C)(=O)=O)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccc(N)c2)c1 ZINC000028463470 561925749 /nfs/dbraw/zinc/92/57/49/561925749.db2.gz QVQLGSIODBNTES-OSPHWJPCSA-N 0 1 542.683 3.209 1 0 KGAFMN C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028528939 561933552 /nfs/dbraw/zinc/93/35/52/561933552.db2.gz MOBFHSCFTJTLNA-AWEZNQCLSA-N 0 1 530.045 3.321 1 0 KGAFMN O=C(CN1CCOCC1)n1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000028530027 561934419 /nfs/dbraw/zinc/93/44/19/561934419.db2.gz SYFRNAVGZFKJNN-UHFFFAOYSA-N 0 1 512.010 3.467 1 0 KGAFMN CCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21 ZINC000028530369 561934747 /nfs/dbraw/zinc/93/47/47/561934747.db2.gz PZVVDRYHHWKNGZ-WNJJXGMVSA-N 0 1 583.689 3.062 1 0 KGAFMN CC(C)(C)c1nc(N2CCN(CCCCn3cc(C(F)(F)F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567692 561936862 /nfs/dbraw/zinc/93/68/62/561936862.db2.gz BKNMXUNXXKWRNR-UHFFFAOYSA-N 0 1 522.494 3.264 1 0 KGAFMN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O ZINC000028568582 561937389 /nfs/dbraw/zinc/93/73/89/561937389.db2.gz BYVGRESTQAOAGC-UHFFFAOYSA-N 0 1 588.640 3.370 1 0 KGAFMN CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4nc5c(cc4F)c(=O)c(C(=O)[O-])cn5CC)CC3)c(=O)[nH]2)ccc1C ZINC000028570868 561939175 /nfs/dbraw/zinc/93/91/75/561939175.db2.gz YYQUTMPTKZCVJC-UHFFFAOYSA-N 0 1 619.698 3.321 1 0 KGAFMN Cc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc4nc(-c5ccco5)nn4c(N)n3)CCN2C1 ZINC000028636501 561941242 /nfs/dbraw/zinc/94/12/42/561941242.db2.gz CDSXPZHISTVUSW-UXHICEINSA-N 0 1 654.611 3.355 1 0 KGAFMN O=C1C[C@@H](N2CCCCC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 ZINC000028638943 561942412 /nfs/dbraw/zinc/94/24/12/561942412.db2.gz ASEHDKSOPQBKAO-ODRDEDCPSA-N 0 1 648.808 3.025 1 0 KGAFMN COc1cc2c(N(C)C)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)nc2c(N2CCN(C)CC2)c1 ZINC000028642707 561943601 /nfs/dbraw/zinc/94/36/01/561943601.db2.gz TVVMFPCZWFJVGN-UHFFFAOYSA-N 0 1 504.635 3.150 1 0 KGAFMN COc1cccc(N2CCN(CCCCC(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)CC2)c1 ZINC000028646748 561945331 /nfs/dbraw/zinc/94/53/31/561945331.db2.gz UBMTYXGGCVWONI-UHFFFAOYSA-N 0 1 528.097 3.424 1 0 KGAFMN Cc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028654522 561946593 /nfs/dbraw/zinc/94/65/93/561946593.db2.gz PUIMPGYMFMJIOK-CUPIEXAXSA-N 0 1 655.840 3.242 1 0 in-vivo KGAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(O)c6c5OCO6)CC4)cc-3o2)ccc1OC ZINC000028703036 561947609 /nfs/dbraw/zinc/94/76/09/561947609.db2.gz LQJSNTJLFZWYQT-UHFFFAOYSA-N 0 1 662.648 3.274 1 0 KGAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(O)c6c5OCO6)CC4)cc3o2)ccc1OC ZINC000028703036 561947608 /nfs/dbraw/zinc/94/76/08/561947608.db2.gz LQJSNTJLFZWYQT-UHFFFAOYSA-N 0 1 662.648 3.274 1 0 KGAFMN O=c1c2nc(Cc3ccc(NS(=O)(=O)c4cccnc4)cc3)[nH]c2n(CC2CC2)c(=O)n1Cc1ccccc1F ZINC000028708911 561950578 /nfs/dbraw/zinc/95/05/78/561950578.db2.gz YHOIVHSSQFCUQM-UHFFFAOYSA-N 0 1 560.611 3.270 1 0 KGAFMN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)[N@@H+](CCCc3ccccc3)C2)C(=O)[O-])c(C)c1 ZINC000028710156 561951001 /nfs/dbraw/zinc/95/10/01/561951001.db2.gz JQEZMOGAXNWFSH-NHKHRBQYSA-N 0 1 637.803 3.059 1 0 KGAFMN 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/nfs/dbraw/zinc/69/28/68/562692868.db2.gz RVBUBWGVXJZPJO-GIFUDOJISA-N 0 1 688.829 3.445 1 0 in-vivo KGAFMN Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)cc(C)c1O ZINC000049942341 562695480 /nfs/dbraw/zinc/69/54/80/562695480.db2.gz DAHITVLHYSLLFU-ZFOKTMFVSA-N 0 1 688.829 3.445 1 0 in-vivo KGAFMN COCCN(C[C@H]1C[C@@H]1C)c1cc(-c2nnc([C@](C)(N)Cc3ccc4c(c3)OCO4)o2)c(Cl)c(N(C)S(C)(=O)=O)n1 ZINC000049949689 562695741 /nfs/dbraw/zinc/69/57/41/562695741.db2.gz ZAIRTLMYENNEGG-NGUAWCRTSA-N 0 1 607.133 3.435 1 0 KGAFMN CC(C)Oc1ccccc1N1CCN(C2CCC(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1 ZINC000052996655 562696103 /nfs/dbraw/zinc/69/61/03/562696103.db2.gz UHPXZGGJCMUMGZ-UHFFFAOYSA-N 0 1 535.732 3.289 1 0 KGAFMN CNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O ZINC000053025960 562696138 /nfs/dbraw/zinc/69/61/38/562696138.db2.gz SNYPHRBZHRBBDZ-UHFFFAOYSA-N 0 1 509.614 3.124 1 0 KGAFMN 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ZINC000072104608 562720528 /nfs/dbraw/zinc/72/05/28/562720528.db2.gz QWPZJSXLWOVSGQ-RUZDIDTESA-N 0 1 547.700 3.434 1 0 KGAFMN COc1ccc(-n2c(C)nc(C(=O)NC[C@@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC ZINC000072106231 562720959 /nfs/dbraw/zinc/72/09/59/562720959.db2.gz GDNVOHWHFZMSOP-XMMPIXPASA-N 0 1 521.662 3.036 1 0 KGAFMN COc1ccc(-n2c(C)nc(C(=O)NC[C@H](O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1OC ZINC000072106232 562720939 /nfs/dbraw/zinc/72/09/39/562720939.db2.gz GDNVOHWHFZMSOP-DEOSSOPVSA-N 0 1 521.662 3.036 1 0 KGAFMN CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4C)cc2)cc1 ZINC000072112058 562722005 /nfs/dbraw/zinc/72/20/05/562722005.db2.gz FKYDRPOSXKFGAU-KAYWLYCHSA-N 0 1 548.684 3.071 1 0 KGAFMN CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CC[C@H](C)O)cc2)cc1 ZINC000072112939 562722211 /nfs/dbraw/zinc/72/22/11/562722211.db2.gz NNJGFWAWUICHFT-NUZLPUNMSA-N 0 1 606.764 3.212 1 0 KGAFMN 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3.236 1 0 KGAFMN CC[C@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CCc2ccccc2)c(OCc2cnc[nH]2)c1)C(=O)[O-] ZINC000072117125 562723328 /nfs/dbraw/zinc/72/33/28/562723328.db2.gz NXMSKQZWUOZGFA-JBUDQFAYSA-N 0 1 507.591 3.116 1 0 KGAFMN COc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000072118762 562723645 /nfs/dbraw/zinc/72/36/45/562723645.db2.gz FPQJAKQEXYFLBN-UHFFFAOYSA-N 0 1 634.734 3.183 1 0 KGAFMN COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3ccccc3)CC2)c(OC)c1OC ZINC000072118852 562723690 /nfs/dbraw/zinc/72/36/90/562723690.db2.gz XPQVSFJUUZJCDR-UHFFFAOYSA-N 0 1 604.708 3.175 1 0 KGAFMN [NH3+][C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])cc1OCc1ccccc1 ZINC000072118967 562723758 /nfs/dbraw/zinc/72/37/58/562723758.db2.gz GFORVGYVHVFCPB-AHWVRZQESA-N 0 1 541.608 3.313 1 0 KGAFMN CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)(C)C)CSC1(C)C ZINC000072121216 562724131 /nfs/dbraw/zinc/72/41/31/562724131.db2.gz LDPPPWHDMZASSP-OTJWULCMSA-N 0 1 667.917 3.018 1 0 KGAFMN CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1 ZINC000072126780 562725391 /nfs/dbraw/zinc/72/53/91/562725391.db2.gz KLGSIEGKQXHQIC-VECIQGBVSA-N 0 1 733.310 3.315 1 0 KGAFMN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2c3ccccc3[nH]c2C[NH2+]1 ZINC000072129861 562726520 /nfs/dbraw/zinc/72/65/20/562726520.db2.gz WMORYDHXWLZSBQ-QUUJSONZSA-N 0 1 646.748 3.194 1 0 KGAFMN CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc32)C[NH2+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000072129862 562726522 /nfs/dbraw/zinc/72/65/22/562726522.db2.gz DDHQRHDYJHNKJS-QUUJSONZSA-N 0 1 648.764 3.344 1 0 KGAFMN CN[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1 ZINC000072132792 562726851 /nfs/dbraw/zinc/72/68/51/562726851.db2.gz HWLFXGMKBPQQDU-OTJWULCMSA-N 0 1 667.917 3.409 1 0 KGAFMN COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(C)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 ZINC000072134232 562727291 /nfs/dbraw/zinc/72/72/91/562727291.db2.gz SMQGERICWVQOAC-WENCSYSZSA-N 0 1 631.773 3.345 1 0 KGAFMN COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)cc1 ZINC000072136074 562727722 /nfs/dbraw/zinc/72/77/22/562727722.db2.gz LPGYQMOCGVTLEG-GGJMMHKRSA-N 0 1 647.772 3.045 1 0 KGAFMN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170900 562730397 /nfs/dbraw/zinc/73/03/97/562730397.db2.gz DTIBCGRREBKACL-RYRVMRHHSA-N 0 1 560.603 3.453 1 0 KGAFMN COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O[C@H]5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 ZINC000072170901 562730432 /nfs/dbraw/zinc/73/04/32/562730432.db2.gz DTIBCGRREBKACL-FQLPYIGMSA-N 0 1 560.603 3.453 1 0 KGAFMN CN([C@@H]1CCN(Cc2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cnccn2)n[nH]c1-c1cccs1 ZINC000072173406 562730938 /nfs/dbraw/zinc/73/09/38/562730938.db2.gz PMFSNRJSMDYKPZ-HXUWFJFHSA-N 0 1 523.688 3.178 1 0 KGAFMN CCOC(=O)N1CCN(c2cc3[nH]c([S@@](=O)Cc4ncc(C)c(OC)c4C)nc3cc2NC(C)=O)CC1 ZINC000072174670 562731144 /nfs/dbraw/zinc/73/11/44/562731144.db2.gz NQQAYYOVDJHJJX-DIPNUNPCSA-N 0 1 528.635 3.128 1 0 KGAFMN CCOC(=O)N1CCN(c2cc3[nH]c([S@](=O)Cc4ncc(C)c(OC)c4C)nc3cc2NC(C)=O)CC1 ZINC000072174671 562731165 /nfs/dbraw/zinc/73/11/65/562731165.db2.gz NQQAYYOVDJHJJX-QNGWXLTQSA-N 0 1 528.635 3.128 1 0 KGAFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OCc1ccccc1 ZINC000072178761 562732146 /nfs/dbraw/zinc/73/21/46/562732146.db2.gz QAHGAEFSYFDUFF-MHDHXZMLSA-N 0 1 617.710 3.441 1 0 KGAFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)OCc1ccccc1 ZINC000072178860 562732225 /nfs/dbraw/zinc/73/22/25/562732225.db2.gz LWCBPTAKDYAJDR-LSYYVWMOSA-N 0 1 537.620 3.106 1 0 KGAFMN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1 ZINC000072178912 562732217 /nfs/dbraw/zinc/73/22/17/562732217.db2.gz VTJPGGGFZZJHFN-YAGSXNBFSA-N 0 1 643.693 3.041 1 0 KGAFMN COc1cc(N2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1 ZINC000072179113 562732239 /nfs/dbraw/zinc/73/22/39/562732239.db2.gz PYEVUJXYLLDVLP-HXUWFJFHSA-N 0 1 565.700 3.047 1 0 KGAFMN C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000072179165 562732261 /nfs/dbraw/zinc/73/22/61/562732261.db2.gz DUZRLTQPOXOWGD-XRQHJSPUSA-N 0 1 551.647 3.495 1 0 KGAFMN CO[C@H]1O[C@H](CN2C[C@@H](O)[C@@H](OC)O[C@H](CO)C2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000072180365 562732455 /nfs/dbraw/zinc/73/24/55/562732455.db2.gz WLLJRUBTONAQQZ-PEEVAPCRSA-N 0 1 623.743 3.140 1 0 KGAFMN Nc1cc(Cn2c3ccc(C(F)(F)F)cc3c(-n3c(=O)[nH]c4cscc4c3=O)c2C(=O)[O-])cc[nH+]1 ZINC000072180461 562732512 /nfs/dbraw/zinc/73/25/12/562732512.db2.gz DKKCMDSCGHLOLY-UHFFFAOYSA-N 0 1 501.446 3.438 1 0 in-vitro KGAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1 ZINC000072181630 562732742 /nfs/dbraw/zinc/73/27/42/562732742.db2.gz HZUPDOJVKYRRMY-UHFFFAOYSA-N 0 1 521.647 3.296 1 0 KGAFMN COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1 ZINC000072181631 562732758 /nfs/dbraw/zinc/73/27/58/562732758.db2.gz PYEVUJXYLLDVLP-FQEVSTJZSA-N 0 1 565.700 3.047 1 0 KGAFMN COc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn43)c21 ZINC000072315534 562733089 /nfs/dbraw/zinc/73/30/89/562733089.db2.gz FHGLIYSSHQABAZ-UHFFFAOYSA-N 0 1 554.655 3.323 1 0 KGAFMN CC[C@H]1CN(c2ncc(C(=O)NC(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000073141891 562733767 /nfs/dbraw/zinc/73/37/67/562733767.db2.gz JXOBHXULBSGIAE-INIZCTEOSA-N 0 1 549.507 3.104 1 0 KGAFMN C[C@H](O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1 ZINC000073156583 562733880 /nfs/dbraw/zinc/73/38/80/562733880.db2.gz SZRIHXIBDWPIKZ-IBGZPJMESA-N 0 1 553.664 3.178 1 0 KGAFMN CC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000073160897 562734089 /nfs/dbraw/zinc/73/40/89/562734089.db2.gz BJYRCSZRYLMYPY-INIZCTEOSA-N 0 1 563.534 3.494 1 0 KGAFMN CCOC(=O)N1CCN(CCCCCN2C(=O)N(CC(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1 ZINC000073167121 562734554 /nfs/dbraw/zinc/73/45/54/562734554.db2.gz RWQWDCYZZCAVKI-UHFFFAOYSA-N 0 1 550.656 3.312 1 0 KGAFMN CC[C@H]1CN(c2ncc(C(=O)NC3CC3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000073196651 562735196 /nfs/dbraw/zinc/73/51/96/562735196.db2.gz YMASBDCSTMYTAD-INIZCTEOSA-N 0 1 581.043 3.224 1 0 KGAFMN CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)n1 ZINC000073198526 562735738 /nfs/dbraw/zinc/73/57/38/562735738.db2.gz MIMKSIRCNKIACO-UHFFFAOYSA-N 0 1 570.720 3.083 1 0 KGAFMN CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1ccccc1S(=O)(=O)C(C)C ZINC000073198527 562735722 /nfs/dbraw/zinc/73/57/22/562735722.db2.gz SYAIOXNLQFGKDK-UHFFFAOYSA-N 0 1 570.720 3.083 1 0 KGAFMN CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn32)c1 ZINC000073220038 562736198 /nfs/dbraw/zinc/73/61/98/562736198.db2.gz WXTUWRZQCBDOEW-UHFFFAOYSA-N 0 1 519.631 3.176 1 0 KGAFMN CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn32)cc1 ZINC000073223145 562736478 /nfs/dbraw/zinc/73/64/78/562736478.db2.gz QXJBBWIDIJSXNA-UHFFFAOYSA-N 0 1 504.616 3.208 1 0 KGAFMN CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn32)c1 ZINC000073223148 562736457 /nfs/dbraw/zinc/73/64/57/562736457.db2.gz NUBQSBJQEOZDKV-UHFFFAOYSA-N 0 1 504.616 3.208 1 0 KGAFMN CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1 ZINC000073223625 562736538 /nfs/dbraw/zinc/73/65/38/562736538.db2.gz JLRLJGRLKMITSJ-DLBZAZTESA-N 0 1 500.596 3.313 1 0 KGAFMN CCCn1c2[nH]c(-c3cc(OCc4nc5cc(Cl)c(F)cc5[nH]4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000073311098 562737832 /nfs/dbraw/zinc/73/78/32/562737832.db2.gz RIEYPMKWQZWMSS-UHFFFAOYSA-N 0 1 514.949 3.355 1 0 KGAFMN CCCn1c2[nH]c(-c3cc(OCc4nc5ccc(Br)cc5[nH]4)nn3C)nc2c(=O)n(CCC)c1=O ZINC000073312322 562737888 /nfs/dbraw/zinc/73/78/88/562737888.db2.gz DOKHKQAPSVBYBJ-UHFFFAOYSA-N 0 1 541.410 3.325 1 0 KGAFMN CN(c1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn21)S(C)(=O)=O ZINC000073390745 562738624 /nfs/dbraw/zinc/73/86/24/562738624.db2.gz HEBHVXJRMDQONJ-UHFFFAOYSA-N 0 1 533.658 3.200 1 0 KGAFMN CC[C@H](C)CNC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000080034731 562738828 /nfs/dbraw/zinc/73/88/28/562738828.db2.gz PIKMEJCYGLUULJ-OXQUHWIWSA-N 0 1 700.922 3.260 1 0 KGAFMN CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1C ZINC000080864881 562738871 /nfs/dbraw/zinc/73/88/71/562738871.db2.gz VCEWFFSOGKSWLL-ZKYSQGFYSA-N 0 1 575.755 3.170 1 0 KGAFMN CC[C@H]1CN(c2nc(N)c(C(=O)NCC[N-]S(=O)(=O)C(F)(F)F)nc2Cl)CC[N@H+]1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000082139803 562739222 /nfs/dbraw/zinc/73/92/22/562739222.db2.gz UYKYUPJVTLDNOT-IBGZPJMESA-N 0 1 667.586 3.100 1 0 KGAFMN CC[C@H]1CN(c2nc(N)c(C(=O)NCC[N-]S(=O)(=O)C(F)(F)F)nc2Cl)CC[N@@H+]1C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000082139803 562739221 /nfs/dbraw/zinc/73/92/21/562739221.db2.gz UYKYUPJVTLDNOT-IBGZPJMESA-N 0 1 667.586 3.100 1 0 KGAFMN CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1 ZINC000082149173 562739659 /nfs/dbraw/zinc/73/96/59/562739659.db2.gz WCIPIDQYCIFSCP-UHFFFAOYSA-N 0 1 509.651 3.228 1 0 KGAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)n(C(=O)NCc2c(Cl)cccc2Cl)n1 ZINC000082154563 562740338 /nfs/dbraw/zinc/74/03/38/562740338.db2.gz XDANYEMWZMAGGX-UHFFFAOYSA-N 0 1 505.410 3.429 1 0 KGAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)nn1C(=O)NCc1c(Cl)cccc1Cl ZINC000082154693 562740397 /nfs/dbraw/zinc/74/03/97/562740397.db2.gz TXCCZOVMNKSYFQ-UHFFFAOYSA-N 0 1 505.410 3.429 1 0 KGAFMN 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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095541979 562756465 /nfs/dbraw/zinc/75/64/65/562756465.db2.gz IKTWAJYRQBBRIB-QTCSXKEMSA-N 0 1 762.953 3.097 1 0 KGAFMN CCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000095542486 562756762 /nfs/dbraw/zinc/75/67/62/562756762.db2.gz SXPIMOCRRJUHJY-MNLIZOKASA-N 0 1 819.901 3.222 1 0 KGAFMN CCCC(=O)N[C@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C ZINC000095542487 562756768 /nfs/dbraw/zinc/75/67/68/562756768.db2.gz SXPIMOCRRJUHJY-ONESQXDDSA-N 0 1 819.901 3.222 1 0 KGAFMN CC(C)=C[C@@H]1NC(=O)OCC/C=C/c2cccc(c2)C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](C[C@]2(O)C3(C)C)OC(=O)[C@@H]1O ZINC000095542490 562756742 /nfs/dbraw/zinc/75/67/42/562756742.db2.gz BNBDQFKAXICEEA-HCLONTBVSA-N 0 1 823.889 3.042 1 0 KGAFMN CCCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000095542949 562756978 /nfs/dbraw/zinc/75/69/78/562756978.db2.gz IMYCMDVCSHAEQG-WZUXKDABSA-N 0 1 751.929 3.130 1 0 KGAFMN CCCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000095542950 562756992 /nfs/dbraw/zinc/75/69/92/562756992.db2.gz IMYCMDVCSHAEQG-ULLGGASJSA-N 0 1 751.929 3.130 1 0 KGAFMN C[C@@H]1C[C@H](N(C)C)[C@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3cccc(-c4ccco4)c3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O1 ZINC000095547361 562758718 /nfs/dbraw/zinc/75/87/18/562758718.db2.gz DMSLVPBURQTCAM-FEOLHSDZSA-N 0 1 797.943 3.423 1 0 KGAFMN CCNS(=O)(=O)Nc1nc(-c2ncccn2)nc(OCCOc2ncc(Br)cn2)c1Oc1ccccc1OC ZINC000095552815 562760737 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CC(C)CN(C)C(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O ZINC000095573343 562769678 /nfs/dbraw/zinc/76/96/78/562769678.db2.gz XOPQRGGKQAVXBQ-XXTIZMNHSA-N 0 1 679.884 3.368 1 0 KGAFMN O=C(N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1)NC1CCN(S(=O)(=O)c2ccccc2[O-])CC1 ZINC000095576228 562770595 /nfs/dbraw/zinc/77/05/95/562770595.db2.gz KOJJXOLRRLWLNJ-XMMPIXPASA-N 0 1 526.634 3.411 1 0 KGAFMN CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O ZINC000095576260 562770557 /nfs/dbraw/zinc/77/05/57/562770557.db2.gz UZFAOTIMARRSKT-QRMRYRAMSA-N 0 1 665.857 3.026 1 0 KGAFMN CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 ZINC000095577615 562771051 /nfs/dbraw/zinc/77/10/51/562771051.db2.gz LMZYNSBAUOTKJP-UHFFFAOYSA-N 0 1 513.458 3.048 1 0 KGAFMN CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)N(C)S(=O)(=O)CC3)C(=O)NCC(C)C ZINC000095578666 562771356 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KGAFMN CN(c1ccccc1CNc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12)S(C)(=O)=O ZINC000096169670 562790778 /nfs/dbraw/zinc/79/07/78/562790778.db2.gz DDQHOFUNXAOJKD-UHFFFAOYSA-N 0 1 520.663 3.233 1 0 KGAFMN CN(Cc1ccccc1CNc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12)S(C)(=O)=O ZINC000096169678 562790796 /nfs/dbraw/zinc/79/07/96/562790796.db2.gz YYRRPDZAOXPOAD-UHFFFAOYSA-N 0 1 534.690 3.228 1 0 KGAFMN CN(Cc1ccccc1CNc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12)S(C)(=O)=O ZINC000096169679 562790757 /nfs/dbraw/zinc/79/07/57/562790757.db2.gz BYGYBYAJUHLQRR-UHFFFAOYSA-N 0 1 534.690 3.228 1 0 KGAFMN CN(c1cccc(CNc2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1)S(C)(=O)=O ZINC000096169691 562790782 /nfs/dbraw/zinc/79/07/82/562790782.db2.gz CTYCHUJGUDUIAM-UHFFFAOYSA-N 0 1 520.663 3.233 1 0 KGAFMN CN(Cc1ccccc1Nc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12)S(C)(=O)=O ZINC000096169693 562790772 /nfs/dbraw/zinc/79/07/72/562790772.db2.gz DUEHFNZJWLDLBA-UHFFFAOYSA-N 0 1 520.663 3.360 1 0 KGAFMN CN(Cc1ccccc1Nc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12)S(C)(=O)=O ZINC000096169694 562790785 /nfs/dbraw/zinc/79/07/85/562790785.db2.gz OCIVFVLUSMCSQC-UHFFFAOYSA-N 0 1 520.663 3.360 1 0 KGAFMN CN(Cc1cccc(-c2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1)S(C)(=O)=O ZINC000096169697 562790790 /nfs/dbraw/zinc/79/07/90/562790790.db2.gz PRWKEOMWFRTULJ-UHFFFAOYSA-N 0 1 505.648 3.283 1 0 KGAFMN CN(Cc1cccc(-c2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)c1)S(C)(=O)=O ZINC000096169698 562790759 /nfs/dbraw/zinc/79/07/59/562790759.db2.gz DKEWGUUKVYCSAF-UHFFFAOYSA-N 0 1 505.648 3.283 1 0 KGAFMN CN(Cc1ccccc1N(C)S(C)(=O)=O)c1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12 ZINC000096169706 562790755 /nfs/dbraw/zinc/79/07/55/562790755.db2.gz OWEREPUIVDJBJZ-UHFFFAOYSA-N 0 1 534.690 3.257 1 0 KGAFMN CN(c1ccccc1CCc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12)S(C)(=O)=O ZINC000096169714 562790793 /nfs/dbraw/zinc/79/07/93/562790793.db2.gz OJBMHPTUTSLBOR-UHFFFAOYSA-N 0 1 519.675 3.406 1 0 KGAFMN CN(c1ccccc1COc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12)S(C)(=O)=O ZINC000096169715 562790765 /nfs/dbraw/zinc/79/07/65/562790765.db2.gz DZTXICSQKJSHPP-UHFFFAOYSA-N 0 1 521.647 3.200 1 0 KGAFMN CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(=O)NCc1ccccn1 ZINC000096178794 562792753 /nfs/dbraw/zinc/79/27/53/562792753.db2.gz MULWYLFLHDMZRF-OVUDBSIZSA-N 0 1 761.965 3.208 1 0 KGAFMN CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)c(Cc2ccc(S(=O)(=O)N(C)C)cc2)s1 ZINC000096258712 562792976 /nfs/dbraw/zinc/79/29/76/562792976.db2.gz ZHSWODVFGUHKOB-UHFFFAOYSA-N 0 1 500.650 3.033 1 0 KGAFMN CCCc1sc(-c2cc(F)cc(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 ZINC000096283900 562795037 /nfs/dbraw/zinc/79/50/37/562795037.db2.gz VZMDEJBFLZUPFK-UHFFFAOYSA-N 0 1 512.658 3.076 1 0 KGAFMN COc1ccc2cc(Br)ccc2c1CN1c2ccccc2CC[C@H](NC(=O)[C@@H](N)[C@H](C)O)C1=O ZINC000096285030 562795430 /nfs/dbraw/zinc/79/54/30/562795430.db2.gz YRFALZLFBOWGKJ-WIRXAFICSA-N 0 1 526.431 3.283 1 0 KGAFMN CN(C(=O)CCC(=O)CN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O ZINC000096894176 562796730 /nfs/dbraw/zinc/79/67/30/562796730.db2.gz OKDSNTCCQRCVQB-YKKXUYLKSA-N 0 1 774.963 3.059 1 0 KGAFMN CN(C(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)CN)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O ZINC000096900039 562796740 /nfs/dbraw/zinc/79/67/40/562796740.db2.gz QMFBKQDNYZRVBO-GTKRZRNESA-N 0 1 766.984 3.444 1 0 KGAFMN CC(C)C[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C)N(C)C ZINC000096902248 562797302 /nfs/dbraw/zinc/79/73/02/562797302.db2.gz NZSLQDJARYZBJR-GANKZJCUSA-N 0 1 500.684 3.183 1 0 KGAFMN CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000096902361 562797370 /nfs/dbraw/zinc/79/73/70/562797370.db2.gz DSEBQERHVHCNBY-LIODXSEDSA-N 0 1 835.847 3.238 1 0 KGAFMN Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(C=CBr)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C)OC2 ZINC000096902666 562797510 /nfs/dbraw/zinc/79/75/10/562797510.db2.gz NPYWCCNPPLUOGS-MQZSQGTPSA-N 0 1 614.386 3.127 1 0 KGAFMN Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(C=CBr)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C)OC2 ZINC000096902667 562797543 /nfs/dbraw/zinc/79/75/43/562797543.db2.gz NPYWCCNPPLUOGS-GJNFYKBRSA-N 0 1 614.386 3.127 1 0 KGAFMN Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(C=CBr)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@H](N)C(C)C)OC2 ZINC000096902809 562797679 /nfs/dbraw/zinc/79/76/79/562797679.db2.gz NPYWCCNPPLUOGS-DGHDSUODSA-N 0 1 614.386 3.127 1 0 KGAFMN Cc1cccc2c1O[P@@](=O)(OC[C@H]1O[C@@H](n3cc(C=CBr)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@H](N)C(C)C)OC2 ZINC000096902810 562797681 /nfs/dbraw/zinc/79/76/81/562797681.db2.gz NPYWCCNPPLUOGS-OMQANOBCSA-N 0 1 614.386 3.127 1 0 KGAFMN COCCCn1c2c3cc(-c4cnn(C)c4)ccc3oc2c(-c2ccc(N3CCN(C)CC3)nc2)nc1=O ZINC000096906339 562798766 /nfs/dbraw/zinc/79/87/66/562798766.db2.gz WMBYTIHDUMPSEN-UHFFFAOYSA-N 0 1 513.602 3.394 1 0 KGAFMN O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ncc2ccccc2c1[O-] ZINC000096910463 562800015 /nfs/dbraw/zinc/80/00/15/562800015.db2.gz ZPOAEHPRIWDCTN-STKWSZKVSA-N 0 1 513.594 3.009 1 0 KGAFMN O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ncc2ccccc2c1[O-] ZINC000096910463 562800014 /nfs/dbraw/zinc/80/00/14/562800014.db2.gz ZPOAEHPRIWDCTN-STKWSZKVSA-N 0 1 513.594 3.009 1 0 KGAFMN NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 ZINC000096915681 562801064 /nfs/dbraw/zinc/80/10/64/562801064.db2.gz NGKGOYSNALACOZ-KNYYLJOQSA-N 0 1 650.824 3.433 1 0 KGAFMN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(-c2ccccc2)c(Br)c(=O)[nH]1 ZINC000096916013 562801157 /nfs/dbraw/zinc/80/11/57/562801157.db2.gz YHWLMQGTLBKBSG-UHFFFAOYSA-N 0 1 533.448 3.201 1 0 KGAFMN CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 ZINC000096916019 562801178 /nfs/dbraw/zinc/80/11/78/562801178.db2.gz NOFJASKGJYPFBW-UHFFFAOYSA-N 0 1 500.415 3.133 1 0 KGAFMN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4ccc(NC(=S)NCCC[NH+]5CCOCC5)cc4F)CC3)cc21 ZINC000096921851 562801596 /nfs/dbraw/zinc/80/15/96/562801596.db2.gz PHLRKXRSFPKSEM-UHFFFAOYSA-N 0 1 614.719 3.333 1 0 KGAFMN CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000098083554 562805450 /nfs/dbraw/zinc/80/54/50/562805450.db2.gz UBQLNHSXBRDUSP-VQQGRJEZSA-N 0 1 813.938 3.141 1 0 KGAFMN CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000098083555 562805448 /nfs/dbraw/zinc/80/54/48/562805448.db2.gz YQXOPHVWXHANSV-VQQGRJEZSA-N 0 1 828.953 3.077 1 0 KGAFMN O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccc([NH+]=C3CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057640 562806478 /nfs/dbraw/zinc/80/64/78/562806478.db2.gz KLOOZQSECCCWDS-AZGAKELHSA-N 0 1 543.624 3.027 1 0 KGAFMN O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)c2cccc([NH+]=C3CC[C@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057643 562806462 /nfs/dbraw/zinc/80/64/62/562806462.db2.gz KLOOZQSECCCWDS-AHWVRZQESA-N 0 1 543.624 3.027 1 0 KGAFMN O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccc([NH+]=C3CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057646 562806469 /nfs/dbraw/zinc/80/64/69/562806469.db2.gz KLOOZQSECCCWDS-AOYPEHQESA-N 0 1 543.624 3.027 1 0 KGAFMN O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)c2cccc([NH+]=C3CC[C@@H](O)CN3)c2)CC1)c1cnc2ccccc2c1 ZINC000100057652 562806491 /nfs/dbraw/zinc/80/64/91/562806491.db2.gz KLOOZQSECCCWDS-RSXGOPAZSA-N 0 1 543.624 3.027 1 0 KGAFMN CC(C)(C)CCN1C(=O)C(=C2NS(=O)(=O)c3c2cccc3CCS(C)(=O)=O)C(=O)[C@@H]1C(C)(C)C ZINC000100425086 562807067 /nfs/dbraw/zinc/80/70/67/562807067.db2.gz FXVFOBUGUREBCJ-OAQYLSRUSA-N 0 1 510.678 3.270 1 0 KGAFMN C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)[nH]2)OC1 ZINC000100878019 562808357 /nfs/dbraw/zinc/80/83/57/562808357.db2.gz RERSCSYZEKLVHG-OJBMAJLDSA-N 0 1 508.554 3.158 1 0 KGAFMN C[C@@]1(C(=O)N2CCOCC2)CO[C@@H](c2nc(-c3ccnc(NCC4CC4)n3)c(-c3ccc(F)cc3)[nH]2)OC1 ZINC000100960631 562808571 /nfs/dbraw/zinc/80/85/71/562808571.db2.gz ULRSAEGQRXPUCU-HNKWHGCMSA-N 0 1 522.581 3.405 1 0 KGAFMN COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1 ZINC000101047318 562808876 /nfs/dbraw/zinc/80/88/76/562808876.db2.gz QJZONTFPLHEGKF-KAQSQBPVSA-N 0 1 522.690 3.058 1 0 KGAFMN CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1 ZINC000101098138 562809159 /nfs/dbraw/zinc/80/91/59/562809159.db2.gz UHPXZGGJCMUMGZ-HZCBDIJESA-N 0 1 535.732 3.289 1 0 KGAFMN CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1 ZINC000101098139 562809192 /nfs/dbraw/zinc/80/91/92/562809192.db2.gz UHPXZGGJCMUMGZ-SZPZYZBQSA-N 0 1 535.732 3.289 1 0 KGAFMN C[N@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Br)c2[O-])CC1 ZINC000101113457 562809259 /nfs/dbraw/zinc/80/92/59/562809259.db2.gz CLGGTZJCSIDOGZ-UHFFFAOYSA-N 0 1 569.865 3.218 1 0 KGAFMN C[N@@H+]1CCCN(S(=O)(=O)c2c(Cl)ccc(Nc3c(=O)c(=O)c3Nc3ccccc3Br)c2[O-])CC1 ZINC000101113457 562809258 /nfs/dbraw/zinc/80/92/58/562809258.db2.gz CLGGTZJCSIDOGZ-UHFFFAOYSA-N 0 1 569.865 3.218 1 0 KGAFMN Cc1cc(CN2C(=O)C(=C3NS(=O)(=O)c4c3cccc4CN(C)S(C)(=O)=O)C(=O)[C@@H]2C(C)(C)C)ccc1F ZINC000101288042 562810270 /nfs/dbraw/zinc/81/02/70/562810270.db2.gz COIWEXXPSBKMNL-XMMPIXPASA-N 0 1 563.673 3.286 1 0 KGAFMN CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](N2CCOCC2)CC1 ZINC000101464548 562810846 /nfs/dbraw/zinc/81/08/46/562810846.db2.gz WBJUSOOZBVTJQV-QAQDUYKDSA-N 0 1 500.596 3.455 1 0 KGAFMN CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](N2CCOCC2)CC1 ZINC000102926947 562813515 /nfs/dbraw/zinc/81/35/15/562813515.db2.gz WBJUSOOZBVTJQV-CALCHBBNSA-N 0 1 500.596 3.455 1 0 KGAFMN O=C(c1nc[nH]n1)N1[C@@H]2CC[C@H]1C[C@H](c1nc3c(-c4ccc(-c5ncc[nH]5)nc4)c[nH]n3c3nccc1-3)C2 ZINC000103092226 562814268 /nfs/dbraw/zinc/81/42/68/562814268.db2.gz LOQIPIKMODPFHY-OSYLJGHBSA-N 0 1 505.546 3.332 1 0 KGAFMN CC(C)O[C@@H]1[C@@H](CO[P@H](=O)[O-])O[C@@H]([n+]2cn(Cc3ccccccccc3)c3c2nc(N)[nH]c3=O)[C@@H]1OC(C)C ZINC000103106413 562814328 /nfs/dbraw/zinc/81/43/28/562814328.db2.gz YKRLPSSKNFNWHV-HUBRGWSESA-O 0 1 574.595 3.063 1 0 KGAFMN Cn1c2nc(NCCCN3CCN(c4cccc(Cl)c4)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000103208001 562816522 /nfs/dbraw/zinc/81/65/22/562816522.db2.gz YSWASXUZOGRATH-UHFFFAOYSA-N 0 1 550.107 3.344 1 0 KGAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc32)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1 ZINC000103258354 562821024 /nfs/dbraw/zinc/82/10/24/562821024.db2.gz POKJOCMEXOIRCT-IZLXSDGUSA-N 0 1 557.695 3.481 1 0 KGAFMN NC(=[NH2+])c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])cc1 ZINC000103258356 562820998 /nfs/dbraw/zinc/82/09/98/562820998.db2.gz LODHLSDCVURQKQ-IZLXSDGUSA-N 0 1 557.695 3.481 1 0 KGAFMN COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1cccnc1 ZINC000103264450 562821925 /nfs/dbraw/zinc/82/19/25/562821925.db2.gz LEPAEWXGTXYMEY-UHFFFAOYSA-N 0 1 500.540 3.234 1 0 KGAFMN Cc1ccc(CN(CCO)CCO)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3cnn(C)c3)n2)cc1 ZINC000103264901 562822037 /nfs/dbraw/zinc/82/20/37/562822037.db2.gz FNSGMAUTYHAFEX-UHFFFAOYSA-N 0 1 515.618 3.276 1 0 KGAFMN CC[C@H]1CN(c2nc(N)c(-c3nnc(C4CC4)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 ZINC000103266174 562822218 /nfs/dbraw/zinc/82/22/18/562822218.db2.gz NIXRVIKDVDAZGO-HNNXBMFYSA-N 0 1 587.516 3.476 1 0 KGAFMN CCNc1nnc(-c2nc(Cl)c(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)nc2N)o1 ZINC000103266194 562822180 /nfs/dbraw/zinc/82/21/80/562822180.db2.gz PBJHFMFNDCDXRJ-AWEZNQCLSA-N 0 1 590.520 3.030 1 0 KGAFMN CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)nc5N)CC4)[C@@H](CC)C3)c(Cl)n2)o1 ZINC000103266199 562822209 /nfs/dbraw/zinc/82/22/09/562822209.db2.gz NSSVIPMUXWWNIH-HNNXBMFYSA-N 0 1 575.505 3.448 1 0 KGAFMN C=CC(=O)N1CC[C@H](N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3CN(C3CCCC3)C2=O)C1 ZINC000103287256 562823866 /nfs/dbraw/zinc/82/38/66/562823866.db2.gz OREFCTWERPKHHA-DEOSSOPVSA-N 0 1 560.703 3.452 1 0 KGAFMN C=CC(=O)NCCN1c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2CN(Cc2ccccc2)C1=O ZINC000103287266 562823848 /nfs/dbraw/zinc/82/38/48/562823848.db2.gz VXCBUMCIOKCXNK-UHFFFAOYSA-N 0 1 556.671 3.225 1 0 KGAFMN C[C@H](Cc1c[nH]c2c1cccc2OS(C)(=O)=O)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2cccc(N)c2)c1 ZINC000103291903 562824251 /nfs/dbraw/zinc/82/42/51/562824251.db2.gz DJQIFFIREHYQCT-OSPHWJPCSA-N 0 1 558.682 3.144 1 0 KGAFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c(-c2ccccc2)n1)C(=O)NCc1ccccc1 ZINC000103298025 562824703 /nfs/dbraw/zinc/82/47/03/562824703.db2.gz MFYDPXWMCRUSMA-BDYUSTAISA-N 0 1 506.610 3.472 1 0 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1 771.960 3.436 1 0 KGAFMN CC(C)n1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1 ZINC000299830674 562885333 /nfs/dbraw/zinc/88/53/33/562885333.db2.gz XTRFXBHWHPWRRU-UHFFFAOYSA-N 0 1 593.554 3.326 1 0 KGAFMN COc1ccc(Cc2nn(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(=O)c3ccccc23)cc1 ZINC000299831777 562885706 /nfs/dbraw/zinc/88/57/06/562885706.db2.gz RQCMSMWBQSSFIN-UHFFFAOYSA-N 0 1 556.604 3.225 1 0 KGAFMN COc1ccc(-c2c(C(=O)NC3CCN(S(C)(=O)=O)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1 ZINC000299832682 562885918 /nfs/dbraw/zinc/88/59/18/562885918.db2.gz KDSTWUUMLDUNDV-UHFFFAOYSA-N 0 1 521.979 3.236 1 0 KGAFMN COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(-c2ccc3nc(NC(C)=O)sc3n2)cc1C(N)=O ZINC000299834824 562886614 /nfs/dbraw/zinc/88/66/14/562886614.db2.gz CLWBLMPJCULBNA-UHFFFAOYSA-N 0 1 515.548 3.364 1 0 KGAFMN Cc1nc2c(I)cc(I)cc2c(=O)n1-c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000299835966 562886979 /nfs/dbraw/zinc/88/69/79/562886979.db2.gz FKWGSIQDRDAZFZ-UHFFFAOYSA-N 0 1 645.220 3.494 1 0 KGAFMN CN(C)c1cc2ccn(-c3cccc(-c4cc(Nc5ccc(N6CCN(C)CC6)cn5)c(=O)n(C)c4)c3CO)c(=O)c2cn1 ZINC000299836163 562887022 /nfs/dbraw/zinc/88/70/22/562887022.db2.gz MTMDQIGYIOXORW-UHFFFAOYSA-N 0 1 592.704 3.200 1 0 KGAFMN O=c1[nH]c(=O)n([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c2no[n+]([O-])c21 ZINC000299837699 562887610 /nfs/dbraw/zinc/88/76/10/562887610.db2.gz PELKBUXDIIBHCB-CTDWIVFPSA-N 0 1 572.574 3.009 1 0 KGAFMN COc1ccc2nc(CNC34CCC(C[C@]5(O)Cn6c7c5c(F)cnc7ccc6=O)(CC3)OC4)c(F)cc2n1 ZINC000299852956 562891027 /nfs/dbraw/zinc/89/10/27/562891027.db2.gz ZYRYSAHFCAPIRH-LADMEODRSA-N 0 1 535.551 3.089 1 0 KGAFMN COC[C@@H]1CCN(NC(=O)c2cccc(-c3nc([C@H]4CCCCN4C(=O)COc4ccccc4)n[nH]3)c2)C1 ZINC000299857656 562892290 /nfs/dbraw/zinc/89/22/90/562892290.db2.gz OKDBMOKPHKCCDO-HYBUGGRVSA-N 0 1 518.618 3.217 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)Cc1ccccc1 ZINC000299858613 562892486 /nfs/dbraw/zinc/89/24/86/562892486.db2.gz DXGQBZMYRUPLTA-LLSDXXBKSA-N 0 1 675.830 3.335 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)Cc1ccccc1 ZINC000299858615 562892520 /nfs/dbraw/zinc/89/25/20/562892520.db2.gz DXGQBZMYRUPLTA-PXEIHTCKSA-N 0 1 675.830 3.335 1 0 KGAFMN CCOC(=O)c1c(OC)cnc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)ccnc21 ZINC000299861733 562893421 /nfs/dbraw/zinc/89/34/21/562893421.db2.gz LXYNMZQDPFEWFU-UHFFFAOYSA-N 0 1 547.612 3.345 1 0 KGAFMN COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC ZINC000299863013 562893751 /nfs/dbraw/zinc/89/37/51/562893751.db2.gz OKIMEEMHLQZYPS-UHFFFAOYSA-N 0 1 505.575 3.177 1 0 KGAFMN Cc1cc(S(C)(=O)=O)nc2c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c(F)cnc12 ZINC000299864269 562894082 /nfs/dbraw/zinc/89/40/82/562894082.db2.gz RDBDMDKGHUCBKR-UHFFFAOYSA-N 0 1 555.632 3.011 1 0 KGAFMN COc1cc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC ZINC000299864516 562894158 /nfs/dbraw/zinc/89/41/58/562894158.db2.gz RPDKYTLXISFZSC-UHFFFAOYSA-N 0 1 523.565 3.316 1 0 KGAFMN CN(C)c1cnc2c(c1)ncc(F)c2CCC12CCC(NCc3ccc4c(n3)NC(=O)CO4)(CC1)CO2 ZINC000299865743 562894520 /nfs/dbraw/zinc/89/45/20/562894520.db2.gz UJYQLTKLVRBKCM-UHFFFAOYSA-N 0 1 506.582 3.365 1 0 KGAFMN COc1ccc2nc(OC)cc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1 ZINC000299866493 562894666 /nfs/dbraw/zinc/89/46/66/562894666.db2.gz VXWNCQDVTWJQBA-UHFFFAOYSA-N 0 1 505.575 3.177 1 0 KGAFMN CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1 ZINC000299866742 562894751 /nfs/dbraw/zinc/89/47/51/562894751.db2.gz WOMBPSFJZNDVJJ-UHFFFAOYSA-N 0 1 539.615 3.458 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 ZINC000299870075 562895448 /nfs/dbraw/zinc/89/54/48/562895448.db2.gz VUOGPVAGTAOMCX-LLSDXXBKSA-N 0 1 675.830 3.335 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1 ZINC000299870077 562895415 /nfs/dbraw/zinc/89/54/15/562895415.db2.gz VUOGPVAGTAOMCX-PXEIHTCKSA-N 0 1 675.830 3.335 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000299872093 562895817 /nfs/dbraw/zinc/89/58/17/562895817.db2.gz ZYJLVFQYADOECE-KMMDHRILSA-N 0 1 700.840 3.426 1 0 KGAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000299872094 562895834 /nfs/dbraw/zinc/89/58/34/562895834.db2.gz ZYJLVFQYADOECE-ZWYULGIKSA-N 0 1 700.840 3.426 1 0 KGAFMN COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5OC)OCC(=O)N6)(CC3)CO4)c2n1 ZINC000473090869 562897583 /nfs/dbraw/zinc/89/75/83/562897583.db2.gz PZPYGDHAVJGCFZ-UHFFFAOYSA-N 0 1 523.565 3.316 1 0 KGAFMN C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2OC)c1 ZINC000473095713 562897867 /nfs/dbraw/zinc/89/78/67/562897867.db2.gz XONBNOLYXWAWMY-UHFFFAOYSA-N 0 1 503.607 3.148 1 0 KGAFMN COc1ccc2c(c1OCCCS(=O)(=O)[O-])C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CC[N@@H+]1C ZINC000473101955 562898074 /nfs/dbraw/zinc/89/80/74/562898074.db2.gz LEZACTMJHHYDNF-MOPGFXCFSA-N 0 1 600.440 3.292 1 0 KGAFMN COc1ccc2c(c1OCCCS(=O)(=O)[O-])C(=O)O[C@@H]2[C@H]1c2c(c(Br)c3c(c2OC)OCO3)CC[N@H+]1C ZINC000473101955 562898073 /nfs/dbraw/zinc/89/80/73/562898073.db2.gz LEZACTMJHHYDNF-MOPGFXCFSA-N 0 1 600.440 3.292 1 0 KGAFMN C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc32)c1 ZINC000473109493 562898470 /nfs/dbraw/zinc/89/84/70/562898470.db2.gz SGUCMEZSHNACAP-UHFFFAOYSA-N 0 1 512.618 3.042 1 0 KGAFMN COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)/C=C/CO)c2)n1 ZINC000473109496 562898493 /nfs/dbraw/zinc/89/84/93/562898493.db2.gz SJMXCTNGSDEJKA-QPJJXVBHSA-N 0 1 538.052 3.155 1 0 KGAFMN CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O ZINC000473110108 562898538 /nfs/dbraw/zinc/89/85/38/562898538.db2.gz UVUQQKAHEHBGSC-YRCZKMHPSA-N 0 1 687.882 3.463 1 0 KGAFMN CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC2CCCC2)C(=O)C1=O ZINC000473110940 562898558 /nfs/dbraw/zinc/89/85/58/562898558.db2.gz YDWPLDCELAEATF-YDPTYEFTSA-N 0 1 673.855 3.073 1 0 KGAFMN CCn1cc([C@@]2(c3nn(CCN(C)C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c4ccccc4[nH]c32)cn1 ZINC000473130595 562900065 /nfs/dbraw/zinc/90/00/65/562900065.db2.gz LBSICHKGZQMHLT-AYWVHJORSA-N 0 1 582.644 3.199 1 0 KGAFMN C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccncc2)nc1)C(F)(F)F ZINC000473136342 562901012 /nfs/dbraw/zinc/90/10/12/562901012.db2.gz QBAPAHDQINABPY-JOCHJYFZSA-N 0 1 516.505 3.114 1 0 KGAFMN C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)nc2Nc2ccncc2)nc1)C(F)(F)F ZINC000473136343 562901039 /nfs/dbraw/zinc/90/10/39/562901039.db2.gz QBAPAHDQINABPY-QFIPXVFZSA-N 0 1 516.505 3.114 1 0 KGAFMN CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@@H](C)c2ccccc2)c1)[C@H](C)O ZINC000473224165 562904167 /nfs/dbraw/zinc/90/41/67/562904167.db2.gz RLSADXVPOTXGOV-CSHHSCGCSA-N 0 1 602.776 3.333 1 0 KGAFMN CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@@H](C)c2ccccc2)c1)[C@@H](C)O ZINC000473224166 562904181 /nfs/dbraw/zinc/90/41/81/562904181.db2.gz RLSADXVPOTXGOV-IGIHXDAWSA-N 0 1 602.776 3.333 1 0 KGAFMN CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1)[C@H](C)O ZINC000473224167 562904191 /nfs/dbraw/zinc/90/41/91/562904191.db2.gz RLSADXVPOTXGOV-OGMAUFMHSA-N 0 1 602.776 3.333 1 0 KGAFMN CC(C)CNC(=O)[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)[C@H](C)c2ccccc2)c1)[C@@H](C)O ZINC000473224168 562904171 /nfs/dbraw/zinc/90/41/71/562904171.db2.gz RLSADXVPOTXGOV-WBKKGGTMSA-N 0 1 602.776 3.333 1 0 KGAFMN Cc1cc(C[N@H+]([C@@H](C)c2ccc3c(c2)CCO3)[C@H]2C[C@@H](C(=O)[O-])C2)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473229077 562904436 /nfs/dbraw/zinc/90/44/36/562904436.db2.gz VWPVQPLAYPSLDG-KSNOWIBYSA-N 0 1 533.625 3.296 1 0 KGAFMN Cc1cc(C[N@H+]([C@H](C)c2ccc3c(c2)CCO3)[C@H]2C[C@@H](C(=O)[O-])C2)ccc1OCCn1c(=O)ccn(C)c1=O ZINC000473229078 562904449 /nfs/dbraw/zinc/90/44/49/562904449.db2.gz VWPVQPLAYPSLDG-ZPZUNKDASA-N 0 1 533.625 3.296 1 0 KGAFMN Cc1cc(S(=O)(=O)NCCN(C)C)cnc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O ZINC000653662290 562905890 /nfs/dbraw/zinc/90/58/90/562905890.db2.gz WCUSMKPGBOFBGV-SFHVURJKSA-N 0 1 524.643 3.290 1 0 KGAFMN COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CN ZINC000653691075 562906694 /nfs/dbraw/zinc/90/66/94/562906694.db2.gz LLUWDTYCJUUEHD-RSXGOPAZSA-N 0 1 507.543 3.154 1 0 KGAFMN C[NH+]1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3c(F)c(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)[O-])cc3)cc2)CC1 ZINC000653705301 562907668 /nfs/dbraw/zinc/90/76/68/562907668.db2.gz HXXPVILFSJCGAF-ITMPFJHPSA-N 0 1 676.109 3.312 1 0 KGAFMN C[NH+]1CCN(C(=O)Nc2ccc(C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C(=O)Nc3ccc(C(=O)[O-])cc3)cc2)CC1 ZINC000653705326 562907719 /nfs/dbraw/zinc/90/77/19/562907719.db2.gz 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562911189 /nfs/dbraw/zinc/91/11/89/562911189.db2.gz CPLFVGPHVVDKDM-UWNIGBEWSA-N 0 1 784.955 3.157 1 0 KGAFMN CCC(=O)N(C[C@@H]1CCCC[N@H+]1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)[O-])c1ccccc1 ZINC000653759936 562911193 /nfs/dbraw/zinc/91/11/93/562911193.db2.gz CPLFVGPHVVDKDM-YWWQWBMYSA-N 0 1 784.955 3.157 1 0 KGAFMN CCC(=O)N(C[C@H]1CCCC[N@H+]1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1 ZINC000653759944 562911205 /nfs/dbraw/zinc/91/12/05/562911205.db2.gz HZHZYPWUASGOMR-KDAKBFSJSA-N 0 1 685.822 3.034 1 0 KGAFMN CCC(=O)N(C[C@H]1CCCC[N@@H+]1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1 ZINC000653759944 562911204 /nfs/dbraw/zinc/91/12/04/562911204.db2.gz HZHZYPWUASGOMR-KDAKBFSJSA-N 0 1 685.822 3.034 1 0 KGAFMN CCC(=O)N(C[C@@H]1CCCC[N@H+]1[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])c1ccccc1 ZINC000653759945 562911215 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C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000072121418 562724270 /nfs/dbraw/zinc/72/42/70/562724270.db2.gz IWXBPKNLJDGCTB-GNBJCERTSA-N 0 1 623.700 3.306 3 0 KGAFMN COc1ccc(S(=O)(=O)[N-]c2cccc3c2O[C@H](C[N@@H+](C)Cc2ccncc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000072121514 562724257 /nfs/dbraw/zinc/72/42/57/562724257.db2.gz BMHNYADWPKGQNT-FYQCMVGJSA-N 0 1 568.696 3.243 3 0 KGAFMN C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O ZINC000072136157 562727775 /nfs/dbraw/zinc/72/77/75/562727775.db2.gz ALGTYRAGJZQKOC-WENCSYSZSA-N 0 1 552.697 3.163 3 0 KGAFMN C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O ZINC000072136599 562728070 /nfs/dbraw/zinc/72/80/70/562728070.db2.gz SAZGMMZFLXOKSB-OSOCVKALSA-N 0 1 546.624 3.384 3 0 KGAFMN C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccncc2)Oc2c([N-]S(=O)(=O)c3cccs3)cccc2C1=O ZINC000072136669 562728101 /nfs/dbraw/zinc/72/81/01/562728101.db2.gz AIDNMMLWUKBAII-YCRNBWNJSA-N 0 1 544.699 3.296 3 0 KGAFMN COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000072137803 562728427 /nfs/dbraw/zinc/72/84/27/562728427.db2.gz KTRUNVNRJNVDIN-SEXOINJZSA-N 0 1 635.736 3.176 3 0 KGAFMN COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccc(OC)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000095566376 562764937 /nfs/dbraw/zinc/76/49/37/562764937.db2.gz LPGYQMOCGVTLEG-BALWLHIASA-N 0 1 647.772 3.045 3 0 KGAFMN COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000095566859 562765289 /nfs/dbraw/zinc/76/52/89/562765289.db2.gz FKANFRXLPYFSCC-FYQCMVGJSA-N 0 1 617.746 3.037 3 0 KGAFMN CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccc(O)cc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000095568673 562766794 /nfs/dbraw/zinc/76/67/94/562766794.db2.gz BXNOXEQEBCEHFT-BBACVFHCSA-N 0 1 709.888 3.371 3 0 KGAFMN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000095569741 562767689 /nfs/dbraw/zinc/76/76/89/562767689.db2.gz UVXAFLJBJDTYHD-OUDXUNEISA-N 0 1 605.710 3.167 3 0 KGAFMN COC(=O)C1=C(C(=O)OC)[C@]2([C@@H]3CCCCN[C@@H](Cc4ccccc4)C(=O)N3Cc3ccccc3)C=C[C@H]1O2 ZINC000095570809 562768488 /nfs/dbraw/zinc/76/84/88/562768488.db2.gz SPKGUYKGIVOVAX-TXHDDHBJSA-N 0 1 530.621 3.119 3 0 KGAFMN CCCCCCN1CCN([C@@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000095599773 562778341 /nfs/dbraw/zinc/77/83/41/562778341.db2.gz RJBPPZIXJKVFKC-HSZRJFAPSA-N 0 1 528.645 3.057 3 0 KGAFMN CCCCCCN1CCN([C@H]2CN(Cc3cn(Cc4cccc(C(F)(F)F)c4)nn3)S(=O)(=O)C2)CC1 ZINC000095599774 562778336 /nfs/dbraw/zinc/77/83/36/562778336.db2.gz RJBPPZIXJKVFKC-QHCPKHFHSA-N 0 1 528.645 3.057 3 0 KGAFMN COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 ZINC000095600711 562779166 /nfs/dbraw/zinc/77/91/66/562779166.db2.gz RORUMXQAKLPRFW-ASHZAFPQSA-N 0 1 635.736 3.176 3 0 KGAFMN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccc(F)cc3)cccc2C1=O ZINC000095605136 562781408 /nfs/dbraw/zinc/78/14/08/562781408.db2.gz ZCWKABOOQHCRBT-YZZKKUAISA-N 0 1 611.739 3.229 3 0 KGAFMN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)Oc2c(NS(=O)(=O)c3ccccc3)cccc2C1=O ZINC000095834623 562789370 /nfs/dbraw/zinc/78/93/70/562789370.db2.gz WEVSNBNXLYPENB-YCRNBWNJSA-N 0 1 593.749 3.090 3 0 KGAFMN O=C1NC[C@H](Cc2ccc(O)cc2)N(C[C@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C(=O)C2=O)C1=O ZINC000169305488 562853444 /nfs/dbraw/zinc/85/34/44/562853444.db2.gz COCZMZMMUQRZIB-HQPLKVBUSA-N 0 1 759.904 3.273 3 0 KGAFMN