smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)[C@H]1CCC(=O)N1C1CCCCC1 ZINC000004057255 562941348 /nfs/dbraw/zinc/94/13/48/562941348.db2.gz QISVYEFPPSJAGV-JOCHJYFZSA-N 1 1 430.568 2.778 3 0 IFAFMO COc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O ZINC000013532491 562992208 /nfs/dbraw/zinc/99/22/08/562992208.db2.gz QWQJKUZKWASFCJ-UHFFFAOYSA-N 1 1 447.495 2.696 1 0 IFAFMO CCOC(=O)c1ccccc1N1CC[NH+](CCN2C(=O)CC3(CCCC3)CC2=O)CC1 ZINC000013560121 562994123 /nfs/dbraw/zinc/99/41/23/562994123.db2.gz SXINCFMIBHSDBJ-UHFFFAOYSA-N 1 1 427.545 2.695 1 0 IFAFMO O=C(c1ccc(-c2ccc3oc(CC[N@@H+]4CCC[C@@H]4CO)cc3c2)nc1)N1CCOCC1 ZINC000013589396 562996362 /nfs/dbraw/zinc/99/63/62/562996362.db2.gz FBGJMDVVDCECQO-OAQYLSRUSA-N 1 1 435.524 2.966 1 0 IFAFMO Cc1cc(C[N@@H+](C)[C@H]2CCCC[C@@H]2N(C)c2nc3nc(-c4ccco4)nn3c(N)n2)no1 ZINC000013612404 562997934 /nfs/dbraw/zinc/99/79/34/562997934.db2.gz WJMISHYGQPAYRU-HOTGVXAUSA-N 1 1 437.508 2.537 1 0 IFAFMO Cc1cc(C[N@H+](C)[C@H]2CCCC[C@@H]2N(C)c2nc3nc(-c4ccco4)nn3c(N)n2)no1 ZINC000013612404 562997935 /nfs/dbraw/zinc/99/79/35/562997935.db2.gz WJMISHYGQPAYRU-HOTGVXAUSA-N 1 1 437.508 2.537 1 0 IFAFMO COc1ccccc1N1CC[NH+](CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1 ZINC000013743825 563003743 /nfs/dbraw/zinc/00/37/43/563003743.db2.gz MQEMNNSHSPSDOJ-UHFFFAOYSA-N 1 1 438.572 2.594 1 0 IFAFMO COc1cc2c(cc1OC)[C@@H](COCC[NH+]1CCN(c3ccccn3)CC1)OCCC2 ZINC000026003671 563028224 /nfs/dbraw/zinc/02/82/24/563028224.db2.gz YFAZKIKYVHZFGA-HSZRJFAPSA-N 1 1 427.545 2.942 1 0 IFAFMO COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1 ZINC000028818062 563064864 /nfs/dbraw/zinc/06/48/64/563064864.db2.gz JXLGDCHDFPYUFA-DEOSSOPVSA-N 1 1 444.597 2.772 1 0 IFAFMO CN(c1cc2cc(n1)CCCCCc1cccc(c1)C[C@@](C)([NH3+])C(=O)OC2)S(C)(=O)=O ZINC000028824420 563066026 /nfs/dbraw/zinc/06/60/26/563066026.db2.gz MHQXMTAKLYGYAJ-HSZRJFAPSA-N 1 1 445.585 2.750 1 0 IFAFMO CCN(CC)c1nc(NC[C@H](O)c2ccc(O)c(CO)c2)[nH+]c2cc(OC)c(OC)cc21 ZINC000029405339 563079567 /nfs/dbraw/zinc/07/95/67/563079567.db2.gz VWPRQMWUKDVXCS-IBGZPJMESA-N 1 1 442.516 2.837 1 0 IFAFMO COc1cccc2c1[C@H]1CC[N@@H+](CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 ZINC000036187738 563091851 /nfs/dbraw/zinc/09/18/51/563091851.db2.gz KAOMAOPHBDZGKV-ROUUACIJSA-N 1 1 426.538 2.892 1 0 IFAFMO CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCC[N@H+]23)cc1OC ZINC000036382330 563093895 /nfs/dbraw/zinc/09/38/95/563093895.db2.gz GPXNFDKBSZWHHU-XWQURZDVSA-N 1 1 446.569 2.881 3 0 IFAFMO CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCC[N@@H+]23)cc1OC ZINC000036382330 563093897 /nfs/dbraw/zinc/09/38/97/563093897.db2.gz GPXNFDKBSZWHHU-XWQURZDVSA-N 1 1 446.569 2.881 3 0 IFAFMO O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)N1CCC[N@@H+](Cc2ccccc2)CC1 ZINC000043080081 563118539 /nfs/dbraw/zinc/11/85/39/563118539.db2.gz RVBSZVJPQWPDBW-UHFFFAOYSA-N 1 1 445.567 2.914 1 0 IFAFMO COC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000045300522 563129106 /nfs/dbraw/zinc/12/91/06/563129106.db2.gz CNFDLVIRGIJEBV-FPOVZHCZSA-N 1 1 437.544 2.709 1 0 IFAFMO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C[NH2+]CCN)c1 ZINC000049031227 563135758 /nfs/dbraw/zinc/13/57/58/563135758.db2.gz NCAXMLPLIHPMQU-UHFFFAOYSA-N 1 1 447.461 2.878 1 0 IFAFMO C[N@@H+](CCCCOc1ccccc1N)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049033448 563135925 /nfs/dbraw/zinc/13/59/25/563135925.db2.gz LGWZJQVRMGKYED-JOCHJYFZSA-N 1 1 431.487 2.817 1 0 IFAFMO Cc1cc([C@H](OC[C@@H](O)C[NH2+]CCN)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049048977 563136768 /nfs/dbraw/zinc/13/67/68/563136768.db2.gz IICUDTKHXAPGKE-LAUBAEHRSA-N 1 1 445.361 2.716 1 0 IFAFMO CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cc[nH+]cc3)nc2C(F)(F)F)cc1 ZINC000049066968 563137249 /nfs/dbraw/zinc/13/72/49/563137249.db2.gz JNSNNDRHMRMJDW-UHFFFAOYSA-N 1 1 447.417 2.845 1 0 IFAFMO O=C(C1CC1)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCC[N@H+](C2CCC2)CC1 ZINC000049783698 563139596 /nfs/dbraw/zinc/13/95/96/563139596.db2.gz FNAOEBMIWVMNPQ-FCHUYYIVSA-N 1 1 429.536 2.671 1 0 IFAFMO COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000055090321 563142319 /nfs/dbraw/zinc/14/23/19/563142319.db2.gz QIBPHRGTOOXQBA-FQEVSTJZSA-N 1 1 445.585 2.679 3 0 IFAFMO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H](c1nnnn1Cc1ccccc1)C1CC1)CC2 ZINC000072139572 563164327 /nfs/dbraw/zinc/16/43/27/563164327.db2.gz FBSPTKAJJVTTDD-JOCHJYFZSA-N 1 1 443.555 2.601 3 0 IFAFMO CC(C)CC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072181108 563167054 /nfs/dbraw/zinc/16/70/54/563167054.db2.gz GATZHXQVPJMCNE-LJYZBVLISA-N 1 1 425.525 2.771 1 0 IFAFMO C[NH+]1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2)CC1 ZINC000084854164 563179843 /nfs/dbraw/zinc/17/98/43/563179843.db2.gz NNUVUXVSCFWCLA-HSZRJFAPSA-N 1 1 443.613 2.995 1 0 IFAFMO Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CC[NH+](C)CC1)c1cccc(Cl)c1 ZINC000095553700 563180980 /nfs/dbraw/zinc/18/09/80/563180980.db2.gz TWJDWMZRRQWJFK-JOCHJYFZSA-N 1 1 447.366 2.861 1 0 IFAFMO C[N@@H+]1[C@@H](C(=O)NC2CCCC2)[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]21 ZINC000095798455 563194525 /nfs/dbraw/zinc/19/45/25/563194525.db2.gz VMDQVFXCNBNRJX-XDEPJRTOSA-N 1 1 433.552 2.671 1 0 IFAFMO C[N@H+]1[C@@H](C(=O)NC2CCCC2)[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]21 ZINC000095798455 563194527 /nfs/dbraw/zinc/19/45/27/563194527.db2.gz VMDQVFXCNBNRJX-XDEPJRTOSA-N 1 1 433.552 2.671 1 0 IFAFMO CC(=O)N1CCCC[N@@H+]2[C@@H](CO)[C@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1 ZINC000095874402 563194772 /nfs/dbraw/zinc/19/47/72/563194772.db2.gz PNBMAGKXUBWRIL-CCDWMCETSA-N 1 1 435.568 2.826 1 0 IFAFMO NC(=O)c1c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c2n2c1CCCC2 ZINC000003938325 132268043 /nfs/dbraw/zinc/26/80/43/132268043.db2.gz PRXCGBDDTBLDKY-UHFFFAOYSA-N 1 1 440.498 2.509 1 0 IFAFMO COC[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2cccnc2OC)CCO3)C1 ZINC000011975579 562980105 /nfs/dbraw/zinc/98/01/05/562980105.db2.gz INYSPCOWGJQKBF-LJQANCHMSA-N 1 1 425.529 2.983 1 0 IFAFMO COc1cc(C[N@@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC ZINC000012126180 562980823 /nfs/dbraw/zinc/98/08/23/562980823.db2.gz AIOJGDIPHMLQHU-SFHVURJKSA-N 1 1 443.548 2.767 1 0 IFAFMO COc1cc(C[N@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC ZINC000012126180 562980824 /nfs/dbraw/zinc/98/08/24/562980824.db2.gz AIOJGDIPHMLQHU-SFHVURJKSA-N 1 1 443.548 2.767 1 0 IFAFMO O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000013524269 562991538 /nfs/dbraw/zinc/99/15/38/562991538.db2.gz VSDSVOTVSJQZSZ-UHFFFAOYSA-N 1 1 443.569 2.583 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2cccc(F)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612476 562998064 /nfs/dbraw/zinc/99/80/64/562998064.db2.gz CJPKILSUDYNKSQ-CYBMUJFWSA-N 1 1 426.431 2.716 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2cccc(F)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612476 562998065 /nfs/dbraw/zinc/99/80/65/562998065.db2.gz CJPKILSUDYNKSQ-CYBMUJFWSA-N 1 1 426.431 2.716 1 0 IFAFMO CCCCS(=O)(=O)N(C)Cc1ccc(C[NH+]2CCN(c3ccccc3OC)CC2)n1C ZINC000013743843 563003707 /nfs/dbraw/zinc/00/37/07/563003707.db2.gz PKAPZYACIIBQND-UHFFFAOYSA-N 1 1 448.633 2.918 1 0 IFAFMO COc1sc2c([nH]c(=O)n(CC[N@H+]3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c2=O)c1C ZINC000013863019 563013168 /nfs/dbraw/zinc/01/31/68/563013168.db2.gz LKCYRIGBAXUBGO-WMLDXEAASA-N 1 1 441.553 2.739 1 0 IFAFMO COCc1cc(C[N@H+]2CCC[C@@H](C(=O)Nc3cccc(-n4cnnn4)c3)C2)ccc1OC ZINC000014959683 563016091 /nfs/dbraw/zinc/01/60/91/563016091.db2.gz DAFGEPIQZPGHJB-GOSISDBHSA-N 1 1 436.516 2.668 3 0 IFAFMO O=C(NCCC[NH+]1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1 ZINC000020724359 563025115 /nfs/dbraw/zinc/02/51/15/563025115.db2.gz QFPBVWVGJLGESC-UHFFFAOYSA-N 1 1 440.949 2.500 3 0 IFAFMO O=C1NCCN1CC[NH+]1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 ZINC000022463657 563025736 /nfs/dbraw/zinc/02/57/36/563025736.db2.gz NPJJUFNUABZHLO-GOSISDBHSA-N 1 1 431.993 2.990 1 0 IFAFMO O[C@@H](Cn1cnc2cncnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937560 563026441 /nfs/dbraw/zinc/02/64/41/563026441.db2.gz DLOQRGPAMTVVPY-JOCHJYFZSA-N 1 1 428.540 2.594 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4C[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963166 563027625 /nfs/dbraw/zinc/02/76/25/563027625.db2.gz QSRCXSDOJVDQBI-IAGOWNOFSA-N 1 1 433.512 2.682 1 0 IFAFMO C[N@H+](Cc1ccc2cc(F)ccc2n1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026949055 563038136 /nfs/dbraw/zinc/03/81/36/563038136.db2.gz SEZRREADYJVLBF-LJQANCHMSA-N 1 1 433.505 2.617 1 0 IFAFMO COc1cc2c[nH+]c(C)c(Cc3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000028882073 563067812 /nfs/dbraw/zinc/06/78/12/563067812.db2.gz RSDNRUQTFWUPMP-UHFFFAOYSA-N 1 1 437.500 2.544 1 0 IFAFMO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccccc1 ZINC000029133281 563075920 /nfs/dbraw/zinc/07/59/20/563075920.db2.gz JTROBHIBXSVMKT-ZENJXJHVSA-N 1 1 446.547 2.755 1 0 IFAFMO Cc1nn(C)c(N(C)C(=O)CNCCC[N@@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000029391932 563078940 /nfs/dbraw/zinc/07/89/40/563078940.db2.gz GGEQDQCYQDLBJR-QGZVFWFLSA-N 1 1 443.567 2.916 1 0 IFAFMO C[C@@H]([NH3+])C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000029480041 563081060 /nfs/dbraw/zinc/08/10/60/563081060.db2.gz OURUBJGBLNGGES-AWZIEEHFSA-N 1 1 439.852 2.699 1 0 IFAFMO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCOCCOCCc1ccccc1)ccc2O ZINC000034894742 563088550 /nfs/dbraw/zinc/08/85/50/563088550.db2.gz FMJYIEYLOQSTQE-IBGZPJMESA-N 1 1 432.542 2.584 1 0 IFAFMO CCc1ccc(C[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556640 563104596 /nfs/dbraw/zinc/10/45/96/563104596.db2.gz CWBNDQGLXXRJPB-DEOSSOPVSA-N 1 1 441.526 2.824 1 0 IFAFMO COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040943349 563113663 /nfs/dbraw/zinc/11/36/63/563113663.db2.gz UCBWPLMMPGNDKQ-MQNAVGNWSA-N 1 1 449.555 2.635 1 0 IFAFMO Cc1cc([C@@H](OC[C@H](O)C[NH2+]CCN)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049048973 563136755 /nfs/dbraw/zinc/13/67/55/563136755.db2.gz IICUDTKHXAPGKE-UTKZUKDTSA-N 1 1 445.361 2.716 1 0 IFAFMO CCOC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCC[N@H+](C2CCC2)CC1 ZINC000049087498 563137973 /nfs/dbraw/zinc/13/79/73/563137973.db2.gz RFQOFHMSLNYKEJ-LEWJYISDSA-N 1 1 433.524 2.891 1 0 IFAFMO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000058590564 563145446 /nfs/dbraw/zinc/14/54/46/563145446.db2.gz KMTSJTZWICQBLS-GOTSBHOMSA-N 1 1 436.535 2.747 1 0 IFAFMO CCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000066098468 563158008 /nfs/dbraw/zinc/15/80/08/563158008.db2.gz BGGOPMHBZXFXDE-UHFFFAOYSA-N 1 1 442.470 2.901 1 0 IFAFMO C[C@H](c1ccccc1)N1CC[NH+](CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 ZINC000084723758 563178023 /nfs/dbraw/zinc/17/80/23/563178023.db2.gz YFJRHVMEDJHMGJ-YKSBVNFPSA-N 1 1 434.584 2.801 1 0 IFAFMO NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN23)c(F)c1 ZINC000096941631 563200275 /nfs/dbraw/zinc/20/02/75/563200275.db2.gz XTZZXYSXGCNSCN-LEAZDLGRSA-N 1 1 442.441 2.708 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000000601650 562918656 /nfs/dbraw/zinc/91/86/56/562918656.db2.gz FTDBTBLFOYBMNU-UHFFFAOYSA-N 1 1 449.511 2.541 1 0 IFAFMO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@@H+]3CCCC[C@H]3C)c21 ZINC000002457164 562927861 /nfs/dbraw/zinc/92/78/61/562927861.db2.gz YRWVSIJBSXXHIG-CYBMUJFWSA-N 1 1 444.395 2.511 3 0 IFAFMO CC[C@H]1CCCC[N@H+]1CCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1 ZINC000008662540 562960326 /nfs/dbraw/zinc/96/03/26/562960326.db2.gz XLQFAQQLUIJNFN-INIZCTEOSA-N 1 1 431.396 2.994 3 0 IFAFMO CC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CC[NH2+]CC4)cc3)n2)cc1 ZINC000013588918 562996131 /nfs/dbraw/zinc/99/61/31/562996131.db2.gz AKBFRMUPYJQUON-UHFFFAOYSA-N 1 1 437.525 2.684 1 0 IFAFMO OC[C@@H]1COC[C@@H](C[NH+]2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861688 563012780 /nfs/dbraw/zinc/01/27/80/563012780.db2.gz FISAHGXZGIYRLA-QZTJIDSGSA-N 1 1 425.554 2.623 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963951 563027694 /nfs/dbraw/zinc/02/76/94/563027694.db2.gz OJVQDVDDAFKCSK-ATVHPVEESA-N 1 1 437.475 2.888 1 0 IFAFMO COc1cc2c(cc1OC)[C@H](COCC[NH+]1CCN(c3ccccn3)CC1)OCCC2 ZINC000026003661 563028241 /nfs/dbraw/zinc/02/82/41/563028241.db2.gz YFAZKIKYVHZFGA-QHCPKHFHSA-N 1 1 427.545 2.942 1 0 IFAFMO COCc1cnc(-c2ccc(OC[C@@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH]1 ZINC000026017049 563028568 /nfs/dbraw/zinc/02/85/68/563028568.db2.gz VCZOJHDSELRWFA-FQEVSTJZSA-N 1 1 441.528 2.812 1 0 IFAFMO CC(=O)c1ccc(OCCC[N@H+]2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1 ZINC000026818893 563036807 /nfs/dbraw/zinc/03/68/07/563036807.db2.gz JWVSNNPXFZNTNU-APWZRJJASA-N 1 1 433.549 2.762 1 0 IFAFMO CC(=O)c1ccc(OCCC[N@@H+]2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1 ZINC000026818893 563036809 /nfs/dbraw/zinc/03/68/09/563036809.db2.gz JWVSNNPXFZNTNU-APWZRJJASA-N 1 1 433.549 2.762 1 0 IFAFMO C[S@@](=O)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCC[NH+]2CCOCC2)n1 ZINC000026833138 563037222 /nfs/dbraw/zinc/03/72/22/563037222.db2.gz OAGKJAFFWNYRCK-PMERELPUSA-N 1 1 429.521 2.606 1 0 IFAFMO Cn1c2ccccc2c2c1CC[C@H](C[N@@H+](C)CCn1c(=O)[nH]c3ccccc3c1=O)C2=O ZINC000027738788 563046441 /nfs/dbraw/zinc/04/64/41/563046441.db2.gz ISTQPZLQGMYCSA-MRXNPFEDSA-N 1 1 430.508 2.559 1 0 IFAFMO CCc1cc2c(s1)Nc1ccc(S(=O)(=O)N(C)C)cc1N=C2N1CC[NH+](C)CC1 ZINC000027992044 563048998 /nfs/dbraw/zinc/04/89/98/563048998.db2.gz NNJWKSGFDHUWPA-UHFFFAOYSA-N 1 1 433.603 2.944 1 0 IFAFMO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1ccccc1 ZINC000028764231 563063947 /nfs/dbraw/zinc/06/39/47/563063947.db2.gz JTROBHIBXSVMKT-XGTKUTNFSA-N 1 1 446.547 2.755 1 0 IFAFMO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCCO)oc21 ZINC000028878051 563067743 /nfs/dbraw/zinc/06/77/43/563067743.db2.gz PPZVXGFCJBVSNP-UHFFFAOYSA-N 1 1 440.496 2.739 1 0 IFAFMO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCCO)oc21 ZINC000028878051 563067745 /nfs/dbraw/zinc/06/77/45/563067745.db2.gz PPZVXGFCJBVSNP-UHFFFAOYSA-N 1 1 440.496 2.739 1 0 IFAFMO C[C@H](O)C[N@H+](C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901653 563069109 /nfs/dbraw/zinc/06/91/09/563069109.db2.gz SHTWNFWCUXHAJL-ZDUSSCGKSA-N 1 1 433.961 2.996 1 0 IFAFMO C[C@H](O)C[N@@H+](C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901653 563069110 /nfs/dbraw/zinc/06/91/10/563069110.db2.gz SHTWNFWCUXHAJL-ZDUSSCGKSA-N 1 1 433.961 2.996 1 0 IFAFMO Cc1nn(C)c(N(C)C(=O)CNCCC[N@@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000029391935 563078995 /nfs/dbraw/zinc/07/89/95/563078995.db2.gz GGEQDQCYQDLBJR-KRWDZBQOSA-N 1 1 443.567 2.916 1 0 IFAFMO NC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040401588 563100941 /nfs/dbraw/zinc/10/09/41/563100941.db2.gz GXKIGKDMKQQKJN-GYHUNEDQSA-N 1 1 441.531 2.966 1 0 IFAFMO O=C(c1cc[n+]([O-])cc1)N1CCC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055225144 563142407 /nfs/dbraw/zinc/14/24/07/563142407.db2.gz SVJIEKNSMHDHCS-HXUWFJFHSA-N 1 1 434.462 2.766 3 0 IFAFMO COC(=O)c1ccc(C(=O)N2C[C@@H]3C[N@H+](CC[C@H](NC(C)=O)c4ccccc4)C[C@@H]3C2)cc1 ZINC000058538109 563144062 /nfs/dbraw/zinc/14/40/62/563144062.db2.gz DMQMBBXJULQVGM-VXNXHJTFSA-N 1 1 449.551 2.745 1 0 IFAFMO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[N@@H+]1CC[C@H](O)C1)OCO3 ZINC000058541007 563144234 /nfs/dbraw/zinc/14/42/34/563144234.db2.gz OAUPWEYGNWPTAY-HNNXBMFYSA-N 1 1 427.460 2.874 1 0 IFAFMO COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC[NH+](C)C)NC2 ZINC000058568630 563144664 /nfs/dbraw/zinc/14/46/64/563144664.db2.gz JPIZMTCZKMZLDC-JOCHJYFZSA-N 1 1 435.528 2.679 1 0 IFAFMO CCc1[nH+]c2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(CC)CCOC ZINC000061904841 563148216 /nfs/dbraw/zinc/14/82/16/563148216.db2.gz LUGJHSUILJYOAO-UHFFFAOYSA-N 1 1 437.500 2.953 3 0 IFAFMO CNC(=O)c1cnc(N2CC[N@@H+](C3CCN(Cc4ccc[nH]4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066076688 563157612 /nfs/dbraw/zinc/15/76/12/563157612.db2.gz UIZKJFMZYHBFIB-INIZCTEOSA-N 1 1 430.984 2.598 1 0 IFAFMO CNC(=O)c1cnc(N2CC[N@H+](C3CCN(Cc4ccc[nH]4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066076688 563157613 /nfs/dbraw/zinc/15/76/13/563157613.db2.gz UIZKJFMZYHBFIB-INIZCTEOSA-N 1 1 430.984 2.598 1 0 IFAFMO CCOC(=O)N1CCC([N@H+]2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1 ZINC000095594475 563191016 /nfs/dbraw/zinc/19/10/16/563191016.db2.gz GRLHAVISXZHNTO-OAHLLOKOSA-N 1 1 428.455 2.916 1 0 IFAFMO COc1ccc([C@@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)[NH+]2CCCC2)cc1 ZINC000013138316 562985171 /nfs/dbraw/zinc/98/51/71/562985171.db2.gz TWMRTABUCVLGLY-OAQYLSRUSA-N 1 1 447.557 2.778 3 0 IFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCC[S@@](=O)CCOCCc1ccccc1)ccc2O ZINC000013524340 562991571 /nfs/dbraw/zinc/99/15/71/562991571.db2.gz UEJDYQVJLFIYIO-PMERELPUSA-N 1 1 448.610 2.825 1 0 IFAFMO Nc1cc(N2CC[N@H+]3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585803 562995081 /nfs/dbraw/zinc/99/50/81/562995081.db2.gz KCBHYTGVXJMZQY-ROUUACIJSA-N 1 1 445.527 2.946 1 0 IFAFMO O=c1[nH]c(SCCC[NH+]2CCN(c3ncccn3)CC2)nc2sc3c(c21)CCCC3 ZINC000013761024 563005096 /nfs/dbraw/zinc/00/50/96/563005096.db2.gz LJXSPULNMOJIGQ-UHFFFAOYSA-N 1 1 442.614 2.958 1 0 IFAFMO OC[C@@H](NC[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 ZINC000013794098 563007066 /nfs/dbraw/zinc/00/70/66/563007066.db2.gz QYBNKBNKUCJAOT-UQBPGWFLSA-N 1 1 430.556 2.936 1 0 IFAFMO O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1N1CC[NH+](CCO)CC1)c1ccccc1 ZINC000019972566 563023378 /nfs/dbraw/zinc/02/33/78/563023378.db2.gz JQAJLVIVGYEBAG-RPWUZVMVSA-N 1 1 437.565 2.524 3 0 IFAFMO O[C@H](Cn1cnc2cncnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937557 563026392 /nfs/dbraw/zinc/02/63/92/563026392.db2.gz DLOQRGPAMTVVPY-QFIPXVFZSA-N 1 1 428.540 2.594 1 0 IFAFMO CCOC(=O)c1sc(NC(=O)CC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C ZINC000025329732 563027348 /nfs/dbraw/zinc/02/73/48/563027348.db2.gz VPLBGNREFOSRMZ-CHWSQXEVSA-N 1 1 426.535 2.848 3 0 IFAFMO COCc1cnc(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH]1 ZINC000026017058 563028554 /nfs/dbraw/zinc/02/85/54/563028554.db2.gz VCZOJHDSELRWFA-HXUWFJFHSA-N 1 1 441.528 2.812 1 0 IFAFMO C[NH+]1CCN(c2ccc(S(=O)(=O)N(Cc3cnc[nH]3)CC3CCCCC3)cc2)CC1 ZINC000026651005 563034611 /nfs/dbraw/zinc/03/46/11/563034611.db2.gz RWVUVNXCQQCGST-UHFFFAOYSA-N 1 1 431.606 2.933 1 0 IFAFMO CCCN1c2ccccc2C(N2CC[NH+](C)CC2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000026824682 563037030 /nfs/dbraw/zinc/03/70/30/563037030.db2.gz HIDXDIXMVZDVNO-QFIPXVFZSA-N 1 1 448.571 2.893 1 0 IFAFMO CC(C)C[NH+](CCCN1CCN(CCCNc2ncnc3nc[nH]c32)CC1)CC(C)C ZINC000027211590 563041079 /nfs/dbraw/zinc/04/10/79/563041079.db2.gz UICAFCUSJUHCJA-UHFFFAOYSA-N 1 1 430.645 2.777 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C(C)=C/c4ccccc4)CC3)nc(N)c2cc1OC ZINC000027417455 563041947 /nfs/dbraw/zinc/04/19/47/563041947.db2.gz NXNXHRLCYHODEX-DTQAZKPQSA-N 1 1 433.512 2.981 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4ccc(Cl)o4)CC3)nc(N)c2cc1OC ZINC000027416472 563041966 /nfs/dbraw/zinc/04/19/66/563041966.db2.gz RSQDSBJRDCMRGF-GQCTYLIASA-N 1 1 443.891 2.838 1 0 IFAFMO COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c(N2CC[NH2+]CC2)c1 ZINC000027650763 563045162 /nfs/dbraw/zinc/04/51/62/563045162.db2.gz JPKPKKWPHXOPGD-UHFFFAOYSA-N 1 1 445.463 2.933 1 0 IFAFMO COc1ccc2c(c1Br)CC[N@H+]1C[C@H]3CCCN(S(C)(=O)=O)[C@@H]3C[C@@H]21 ZINC000027763213 563046997 /nfs/dbraw/zinc/04/69/97/563046997.db2.gz JVDDAYLHCINDCL-WQVCFCJDSA-N 1 1 429.380 2.801 1 0 IFAFMO COc1ccc2c(c1Br)CC[N@@H+]1C[C@H]3CCCN(S(C)(=O)=O)[C@@H]3C[C@@H]21 ZINC000027763213 563046998 /nfs/dbraw/zinc/04/69/98/563046998.db2.gz JVDDAYLHCINDCL-WQVCFCJDSA-N 1 1 429.380 2.801 1 0 IFAFMO FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc21)[C@@H]1CCCC[NH2+]1 ZINC000028526997 563057054 /nfs/dbraw/zinc/05/70/54/563057054.db2.gz AWDJYEYUDBHRRD-KRWDZBQOSA-N 1 1 440.458 2.979 1 0 IFAFMO O=C(CCC[NH+]1CCN(C[C@@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701597 563061398 /nfs/dbraw/zinc/06/13/98/563061398.db2.gz CCMZORNFIBAFSX-NRFANRHFSA-N 1 1 436.531 2.947 1 0 IFAFMO O=C(CCCN1CC[NH+](C[C@@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701597 563061401 /nfs/dbraw/zinc/06/14/01/563061401.db2.gz CCMZORNFIBAFSX-NRFANRHFSA-N 1 1 436.531 2.947 1 0 IFAFMO COc1ccccc1C[N@H+]1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000029125902 563074495 /nfs/dbraw/zinc/07/44/95/563074495.db2.gz ROEVUXACFZIKLF-GOSISDBHSA-N 1 1 435.446 2.835 1 0 IFAFMO CC(C)(C)OC(=O)NCC(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000029213419 563076623 /nfs/dbraw/zinc/07/66/23/563076623.db2.gz IPYDDDASZOSCPF-UHFFFAOYSA-N 1 1 447.967 2.969 1 0 IFAFMO CCN(CC)c1nc(NC[C@@H](O)c2ccc(O)c(CO)c2)c2cc(OC)c(OC)cc2[nH+]1 ZINC000029417216 563080090 /nfs/dbraw/zinc/08/00/90/563080090.db2.gz JQUUVYXJKJUASD-LJQANCHMSA-N 1 1 442.516 2.837 1 0 IFAFMO CC(=O)N1CCN(Cc2ccc(-c3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3)cc2)CC1 ZINC000040567877 563105146 /nfs/dbraw/zinc/10/51/46/563105146.db2.gz CJFGHABBIYKHNJ-UHFFFAOYSA-N 1 1 434.584 2.682 1 0 IFAFMO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532)c1cccnc1 ZINC000040915657 563111373 /nfs/dbraw/zinc/11/13/73/563111373.db2.gz RCYXOZUZNZBWFM-RTOPKKFASA-N 1 1 446.503 2.785 1 0 IFAFMO O=C(NC[C@@H]1C[N@H+](Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2 ZINC000045194406 563124176 /nfs/dbraw/zinc/12/41/76/563124176.db2.gz PDRCXKFTVOBUTH-LJQANCHMSA-N 1 1 427.501 2.629 1 0 IFAFMO O=C(NC[C@@H]1C[N@@H+](Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2 ZINC000045194406 563124177 /nfs/dbraw/zinc/12/41/77/563124177.db2.gz PDRCXKFTVOBUTH-LJQANCHMSA-N 1 1 427.501 2.629 1 0 IFAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)c3cccc4c(N)ccc(c43)C2=O)CC1 ZINC000045314803 563129808 /nfs/dbraw/zinc/12/98/08/563129808.db2.gz REZPDGXSVZCSCN-UHFFFAOYSA-N 1 1 430.508 2.849 1 0 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2.787 1 0 IFAFMO Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CC[NH+](C)CC1)c1ccccc1Cl ZINC000095554426 563181247 /nfs/dbraw/zinc/18/12/47/563181247.db2.gz JEJMGRCSHMSQSA-QFIPXVFZSA-N 1 1 447.366 2.861 1 0 IFAFMO COc1ccc(C[N@@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(OC)c1OC ZINC000012026956 562980405 /nfs/dbraw/zinc/98/04/05/562980405.db2.gz KTWUNKLGMIDPBK-SFHVURJKSA-N 1 1 443.548 2.767 1 0 IFAFMO COc1ccc(C[N@H+]2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(OC)c1OC ZINC000012026956 562980407 /nfs/dbraw/zinc/98/04/07/562980407.db2.gz KTWUNKLGMIDPBK-SFHVURJKSA-N 1 1 443.548 2.767 1 0 IFAFMO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(NCc3ccc(O)cc3)n2)CC1 ZINC000012353893 562981225 /nfs/dbraw/zinc/98/12/25/562981225.db2.gz RTJMIJZJDCZBFG-UHFFFAOYSA-N 1 1 433.560 2.986 1 0 IFAFMO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)c(OC)c1 ZINC000012702383 562982872 /nfs/dbraw/zinc/98/28/72/562982872.db2.gz RFNQVQSMGHVHJI-UHFFFAOYSA-N 1 1 429.517 2.738 3 0 IFAFMO 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/nfs/dbraw/zinc/09/88/68/563098868.db2.gz PKZXPCDMZTYOCM-UHFFFAOYSA-N 1 1 438.528 2.699 1 0 IFAFMO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532)c1ccccn1 ZINC000040420689 563102160 /nfs/dbraw/zinc/10/21/60/563102160.db2.gz VIYHDCFGTLGXJX-RTOPKKFASA-N 1 1 446.503 2.785 1 0 IFAFMO CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cc(Cc3c[nH+]c(N)nc3N)cc2C)cc1 ZINC000045168740 563122712 /nfs/dbraw/zinc/12/27/12/563122712.db2.gz AXSISMZQEHDCOI-UHFFFAOYSA-N 1 1 440.529 2.608 1 0 IFAFMO CC[N@@H+](C[C@@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1 ZINC000049032731 563135841 /nfs/dbraw/zinc/13/58/41/563135841.db2.gz QURAXYQDHTYNMN-ZIAGYGMSSA-N 1 1 441.579 2.851 1 0 IFAFMO CC(C)c1cc(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2)nc(N)n1 ZINC000055074643 563142356 /nfs/dbraw/zinc/14/23/56/563142356.db2.gz NORKTBNKMGUBJW-KRWDZBQOSA-N 1 1 426.540 2.748 3 0 IFAFMO Cc1nc(Nc2ncc(/C=C/c3ccc(O)cc3)s2)cc(N2CC[NH+](CCO)CC2)n1 ZINC000058581235 563144944 /nfs/dbraw/zinc/14/49/44/563144944.db2.gz DFUBAJWODJFOBB-QPJJXVBHSA-N 1 1 438.557 2.975 1 0 IFAFMO Cc1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)on1 ZINC000059796166 563146730 /nfs/dbraw/zinc/14/67/30/563146730.db2.gz WNXLWPJFYKCXRM-HSZRJFAPSA-N 1 1 432.524 2.622 3 0 IFAFMO Cc1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)on1 ZINC000059796166 563146731 /nfs/dbraw/zinc/14/67/31/563146731.db2.gz WNXLWPJFYKCXRM-HSZRJFAPSA-N 1 1 432.524 2.622 3 0 IFAFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)CC2CC2)Oc2c(NC(=O)C3CC3)cccc2C1=O ZINC000061947821 563151438 /nfs/dbraw/zinc/15/14/38/563151438.db2.gz MULGLWHDMXCJTJ-GCKMJXCFSA-N 1 1 429.561 2.597 3 0 IFAFMO COc1ccccc1N1CC[NH+](CCCNS(=O)(=O)c2cccc3cccnc32)CC1 ZINC000073163488 563169621 /nfs/dbraw/zinc/16/96/21/563169621.db2.gz NXZKZLXMMCDKMO-UHFFFAOYSA-N 1 1 440.569 2.734 1 0 IFAFMO COc1ccccc1N1CC[NH+](CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1 ZINC000073163482 563169628 /nfs/dbraw/zinc/16/96/28/563169628.db2.gz YXULGEGYBDDAJU-UHFFFAOYSA-N 1 1 440.569 2.734 1 0 IFAFMO Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CC[NH+](C)CC1)c1cccc(Cl)c1 ZINC000095553699 563180972 /nfs/dbraw/zinc/18/09/72/563180972.db2.gz TWJDWMZRRQWJFK-QFIPXVFZSA-N 1 1 447.366 2.861 1 0 IFAFMO O=S(=O)(NC1CC[NH+](Cc2ccc(OCCO)cc2)CC1)c1cccc2cccnc21 ZINC000095569582 563184168 /nfs/dbraw/zinc/18/41/68/563184168.db2.gz NZPLQPVWTPFZHX-UHFFFAOYSA-N 1 1 441.553 2.549 1 0 IFAFMO COC(=O)[C@@H]1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@H]([C@H]1CO)[N@@H+]2CC1CCCC1 ZINC000095881524 563194951 /nfs/dbraw/zinc/19/49/51/563194951.db2.gz PYNGVIMXOMYUPN-QQUTXWOLSA-N 1 1 440.515 2.981 1 0 IFAFMO Cc1cc(C[NH+]2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@H](C)C(=O)N2 ZINC000096274147 563197023 /nfs/dbraw/zinc/19/70/23/563197023.db2.gz ODABPGDGTYGIAU-QGZVFWFLSA-N 1 1 434.540 2.929 1 0 IFAFMO C[NH+]1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1 ZINC000004239171 132271425 /nfs/dbraw/zinc/27/14/25/132271425.db2.gz WXEZYUPAOWZIDG-UHFFFAOYSA-N 1 1 432.553 2.910 1 0 IFAFMO COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CC[NH+](C)CC4)nc32)cc1 ZINC000004239164 536551074 /nfs/dbraw/zinc/55/10/74/536551074.db2.gz BXSNTKMXGBMEDF-UHFFFAOYSA-N 1 1 428.496 2.603 1 0 IFAFMO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)[C@@H]1CCC(=O)N1C1CCCCC1 ZINC000004057254 562941381 /nfs/dbraw/zinc/94/13/81/562941381.db2.gz QISVYEFPPSJAGV-QFIPXVFZSA-N 1 1 430.568 2.778 3 0 IFAFMO COc1ccc2c(c1)C[C@H](C(=O)NCCC[NH+]1CCN(c3ccccc3F)CC1)CO2 ZINC000008610504 562958197 /nfs/dbraw/zinc/95/81/97/562958197.db2.gz MYDDKOVLWKFJKA-IBGZPJMESA-N 1 1 427.520 2.714 1 0 IFAFMO CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@H+]2C ZINC000013779950 563006334 /nfs/dbraw/zinc/00/63/34/563006334.db2.gz PNZRJDWZPRCYEG-XUWVNRHRSA-N 1 1 443.281 2.862 1 0 IFAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5cncnc5sc4c3=O)C[C@@H]21 ZINC000013807897 563008756 /nfs/dbraw/zinc/00/87/56/563008756.db2.gz MRHWXGAMNCRZQE-SUMWQHHRSA-N 1 1 449.536 2.777 1 0 IFAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5nccnc5sc4c3=O)C[C@@H]21 ZINC000013807901 563008770 /nfs/dbraw/zinc/00/87/70/563008770.db2.gz GPDUPWFFWAUFED-XJKSGUPXSA-N 1 1 449.536 2.777 1 0 IFAFMO COc1ccc(Cl)cc1N1CC[NH+](CCCNc2c(=O)n(C)nc(C)c2C(C)=O)CC1 ZINC000013863392 563013319 /nfs/dbraw/zinc/01/33/19/563013319.db2.gz LPHRVZPLNGRXOZ-UHFFFAOYSA-N 1 1 447.967 2.578 1 0 IFAFMO CCOC(=O)c1sc(NC(=O)CC[NH+]2C[C@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000025329730 563027430 /nfs/dbraw/zinc/02/74/30/563027430.db2.gz VPLBGNREFOSRMZ-STQMWFEESA-N 1 1 426.535 2.848 3 0 IFAFMO O=C(NCCC[N@H+](CCO)CCNC(=O)OCc1ccccc1)OCc1ccccc1 ZINC000026385648 563031534 /nfs/dbraw/zinc/03/15/34/563031534.db2.gz TUXYCYWGPMLXDF-UHFFFAOYSA-N 1 1 429.517 2.524 1 0 IFAFMO CCOc1ccccc1N1CC[NH+](C[C@@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000026749223 563036491 /nfs/dbraw/zinc/03/64/91/563036491.db2.gz MHYPPLYDMSBYEZ-GOSISDBHSA-N 1 1 446.544 2.673 1 0 IFAFMO CCOc1ccccc1N1CC[NH+](C[C@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000026749228 563036493 /nfs/dbraw/zinc/03/64/93/563036493.db2.gz MHYPPLYDMSBYEZ-SFHVURJKSA-N 1 1 446.544 2.673 1 0 IFAFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2F)cc1OC ZINC000027989878 563048990 /nfs/dbraw/zinc/04/89/90/563048990.db2.gz QLIFUALSJGRAKX-UHFFFAOYSA-N 1 1 426.510 2.768 1 0 IFAFMO C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)C2)cc1 ZINC000028472207 563055570 /nfs/dbraw/zinc/05/55/70/563055570.db2.gz IUEOPNSORDJPDT-FQEVSTJZSA-N 1 1 425.529 2.750 1 0 IFAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(-c1ccc(F)cc1)c2=O ZINC000028640198 563060095 /nfs/dbraw/zinc/06/00/95/563060095.db2.gz TYLSZDFXWFXCQG-MRXNPFEDSA-N 1 1 438.503 2.812 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC ZINC000028713898 563063197 /nfs/dbraw/zinc/06/31/97/563063197.db2.gz YJXHORZMAAZIFY-ZWKOTPCHSA-N 1 1 436.516 2.831 1 0 IFAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(O)cc4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950373 563069527 /nfs/dbraw/zinc/06/95/27/563069527.db2.gz ZDNPWSSMFWMMEH-YOSAUDMPSA-N 1 1 435.568 2.785 1 0 IFAFMO NC(=[NH2+])c1ccc2nc(-c3cc(F)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 ZINC000034804692 563087897 /nfs/dbraw/zinc/08/78/97/563087897.db2.gz CDTICQCFWOMBGJ-UHFFFAOYSA-N 1 1 434.431 2.900 1 0 IFAFMO Cc1ccc(/C=C/C(=O)N[C@]23CCC(=O)[C@@H]4Oc5c6c(ccc5O)C[C@H]2[N@@H+](C)CC[C@]643)cc1 ZINC000036221557 563092137 /nfs/dbraw/zinc/09/21/37/563092137.db2.gz JRFZMFGBYRTYRZ-MDZANWBPSA-N 1 1 444.531 2.891 1 0 in-vivo IFAFMO C[NH+]1CCN(c2nnc3n2-c2ccc(Br)cc2C(c2ccccn2)=NC3)CC1 ZINC000039247028 563099083 /nfs/dbraw/zinc/09/90/83/563099083.db2.gz OYHHZNNSMRZNNX-UHFFFAOYSA-N 1 1 438.333 2.528 1 0 IFAFMO CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c2nc[nH+]c3N)C[C@H]1CO ZINC000040405900 563101269 /nfs/dbraw/zinc/10/12/69/563101269.db2.gz XTBKOSKTJJXBTP-GJZGRUSLSA-N 1 1 425.489 2.929 1 0 IFAFMO Cn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccco3)oc21 ZINC000040935611 563112627 /nfs/dbraw/zinc/11/26/27/563112627.db2.gz DBJVCIFRHPHWPL-HXUWFJFHSA-N 1 1 435.480 2.820 1 0 IFAFMO Cn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccco3)oc21 ZINC000040935611 563112629 /nfs/dbraw/zinc/11/26/29/563112629.db2.gz DBJVCIFRHPHWPL-HXUWFJFHSA-N 1 1 435.480 2.820 1 0 IFAFMO COc1c(C)c(OC)c(OC)c2c1C[C@H]1C[NH2+]CC(=O)N1[C@H]2COCc1ccccc1 ZINC000040940470 563113458 /nfs/dbraw/zinc/11/34/58/563113458.db2.gz WBUARVMPLASQSV-HKUYNNGSSA-N 1 1 426.513 2.635 1 0 IFAFMO Cc1cc([C@H](OC[C@H](O)C[NH2+]CCN)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049048969 563136752 /nfs/dbraw/zinc/13/67/52/563136752.db2.gz IICUDTKHXAPGKE-DYESRHJHSA-N 1 1 445.361 2.716 1 0 IFAFMO C[C@@H]1CN(c2cccc3ccccc32)CC[N@H+]1CCCCN1CC(=O)N2CCC[C@H]2C1=O ZINC000058655310 563146014 /nfs/dbraw/zinc/14/60/14/563146014.db2.gz IPDAZPXSBHMPGF-YKSBVNFPSA-N 1 1 434.584 2.964 1 0 IFAFMO CCc1[nH+]c2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061907762 563148879 /nfs/dbraw/zinc/14/88/79/563148879.db2.gz NXOCZHDXXKAPPY-SFHVURJKSA-N 1 1 449.555 2.879 3 0 IFAFMO CCc1[nH+]c2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061907763 563148912 /nfs/dbraw/zinc/14/89/12/563148912.db2.gz NXOCZHDXXKAPPY-GOSISDBHSA-N 1 1 449.555 2.879 3 0 IFAFMO CC(C)(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072141392 563164750 /nfs/dbraw/zinc/16/47/50/563164750.db2.gz GIQJNPACNRGDFA-UQRMEHQUSA-N 1 1 425.525 2.771 1 0 IFAFMO Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CC[NH+](C)CC1 ZINC000072318830 563168508 /nfs/dbraw/zinc/16/85/08/563168508.db2.gz NSKYYUZMAXEZIR-AQTBWJFISA-N 1 1 425.508 2.839 1 0 IFAFMO C[C@H](c1ccccc1)N1CC[NH+](CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 ZINC000084723752 563178003 /nfs/dbraw/zinc/17/80/03/563178003.db2.gz YFJRHVMEDJHMGJ-HYBUGGRVSA-N 1 1 434.584 2.801 1 0 IFAFMO COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3C[NH+]2CCOCC2)ccc1-n1cnc(C)c1 ZINC000095573951 563185295 /nfs/dbraw/zinc/18/52/95/563185295.db2.gz PXTKGOXMNWSPGV-HNLWVNFGSA-N 1 1 437.544 2.713 1 0 IFAFMO COc1ccc(-c2nc3cnc(N4CC[NH+](C)CC4)nc3n(Cc3cccs3)c2=O)cc1 ZINC000004239053 132271203 /nfs/dbraw/zinc/27/12/03/132271203.db2.gz SNLMTJVYLGLPNX-UHFFFAOYSA-N 1 1 448.552 2.724 1 0 IFAFMO COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CC[NH+](C)CC4)nc32)c1 ZINC000004238940 132271314 /nfs/dbraw/zinc/27/13/14/132271314.db2.gz PRDFGMJLAZWUGM-UHFFFAOYSA-N 1 1 442.523 2.662 1 0 IFAFMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@@H]3CCC[N@@H+]3CC)c21 ZINC000002459215 562928013 /nfs/dbraw/zinc/92/80/13/562928013.db2.gz HCDWVCUANCUKLS-HNNXBMFYSA-N 1 1 444.395 2.511 3 0 IFAFMO C[C@@H]1CCCC[N@H+]1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000006577214 562947479 /nfs/dbraw/zinc/94/74/79/562947479.db2.gz LTXDLEZXAPESAY-GOSISDBHSA-N 1 1 444.601 2.626 3 0 IFAFMO COC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(C(=O)c2cccnc2OC)CCO3)C1 ZINC000011975582 562980039 /nfs/dbraw/zinc/98/00/39/562980039.db2.gz INYSPCOWGJQKBF-IBGZPJMESA-N 1 1 425.529 2.983 1 0 IFAFMO COc1ccc(C[N@@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(OC)c1OC ZINC000012026950 562980420 /nfs/dbraw/zinc/98/04/20/562980420.db2.gz KTWUNKLGMIDPBK-GOSISDBHSA-N 1 1 443.548 2.767 1 0 IFAFMO COc1ccc(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(OC)c1OC ZINC000012026950 562980421 /nfs/dbraw/zinc/98/04/21/562980421.db2.gz KTWUNKLGMIDPBK-GOSISDBHSA-N 1 1 443.548 2.767 1 0 IFAFMO CCOC(=O)c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000013487522 562989426 /nfs/dbraw/zinc/98/94/26/562989426.db2.gz GZKCUSKJYBMNIU-QTYVQNMISA-N 1 1 448.519 2.663 1 0 IFAFMO COc1ccccc1N1CC[NH+](Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1 ZINC000013743842 563003687 /nfs/dbraw/zinc/00/36/87/563003687.db2.gz NQRLHKAPPFBDJH-UHFFFAOYSA-N 1 1 434.606 2.526 1 0 IFAFMO Cc1cccc2c1Oc1cc(Cl)ccc1[C@H]2NC(=O)CC[NH+]1CCN(CCO)CC1 ZINC000019365423 563022689 /nfs/dbraw/zinc/02/26/89/563022689.db2.gz PLXNZYLEZNYLHB-JOCHJYFZSA-N 1 1 429.948 2.960 1 0 IFAFMO COc1cc2[nH+]c(N3CCC(C(=O)NCCc4ccccc4)CC3)nc(N)c2cc1OC ZINC000025965462 563027703 /nfs/dbraw/zinc/02/77/03/563027703.db2.gz QHHWBJSWWBHSAV-UHFFFAOYSA-N 1 1 435.528 2.805 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC ZINC000025963940 563027710 /nfs/dbraw/zinc/02/77/10/563027710.db2.gz DOCNVAAXJTVMNS-VMPITWQZSA-N 1 1 437.475 2.730 1 0 IFAFMO O=C1c2ccccc2S(=O)(=O)N1CCCCN1C[C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2C1 ZINC000025982073 563027990 /nfs/dbraw/zinc/02/79/90/563027990.db2.gz VPXOYTUYUSWRNP-OYRHEFFESA-N 1 1 439.581 2.675 1 0 IFAFMO COc1cc(OC[C@H](O)C[NH+]2CCN(c3ccccc3SC)CC2)cc(OC)c1OC ZINC000026748734 563036504 /nfs/dbraw/zinc/03/65/04/563036504.db2.gz JLENDPAKESTKQS-QGZVFWFLSA-N 1 1 448.585 2.996 1 0 IFAFMO COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)C[NH+](C)C)cc(OC)c1OC ZINC000027442943 563042456 /nfs/dbraw/zinc/04/24/56/563042456.db2.gz DYUCLKAUJCZVRG-HSZRJFAPSA-N 1 1 442.516 2.559 1 0 IFAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(-c1ccc(F)cc1)c2=O ZINC000028640201 563060052 /nfs/dbraw/zinc/06/00/52/563060052.db2.gz TYLSZDFXWFXCQG-INIZCTEOSA-N 1 1 438.503 2.812 1 0 IFAFMO Cc1cc2c(cc1Cl)N(C(=O)CN1CC[NH+](C)CC1)c1ccccc1N(C)S2(=O)=O ZINC000028766878 563064166 /nfs/dbraw/zinc/06/41/66/563064166.db2.gz VWVNTUVHNMRIKZ-UHFFFAOYSA-N 1 1 448.976 2.699 1 0 IFAFMO Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 ZINC000029125741 563074471 /nfs/dbraw/zinc/07/44/71/563074471.db2.gz IBDJHIUJBNHQLW-QGZVFWFLSA-N 1 1 434.462 2.717 1 0 IFAFMO COc1cccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1 ZINC000029125745 563074501 /nfs/dbraw/zinc/07/45/01/563074501.db2.gz PFBSTWIIFXZIAD-GOSISDBHSA-N 1 1 435.446 2.835 1 0 IFAFMO CCc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 ZINC000029125737 563074515 /nfs/dbraw/zinc/07/45/15/563074515.db2.gz SWSMNILBFGVKAL-GOSISDBHSA-N 1 1 448.489 2.971 1 0 IFAFMO COc1ccc(CC[N@@H+](C)CCCN2CCc3cc4c(cc3CC2=O)OCO4)cc1OC ZINC000029318924 563077739 /nfs/dbraw/zinc/07/77/39/563077739.db2.gz WCDYFRVLLZVSKK-UHFFFAOYSA-N 1 1 440.540 2.924 1 0 IFAFMO CCc1ccc(C[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556639 563104600 /nfs/dbraw/zinc/10/46/00/563104600.db2.gz CWBNDQGLXXRJPB-XMMPIXPASA-N 1 1 441.526 2.824 1 0 IFAFMO CCC[C@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000040878318 563109588 /nfs/dbraw/zinc/10/95/88/563109588.db2.gz SENYTGIDEPDYTK-IBGZPJMESA-N 1 1 443.548 2.571 1 0 IFAFMO C[N@@H+](CCCCOc1ccccc1N)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049033450 563135970 /nfs/dbraw/zinc/13/59/70/563135970.db2.gz LGWZJQVRMGKYED-QFIPXVFZSA-N 1 1 431.487 2.817 1 0 IFAFMO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](Cc3ccc4ccccc4n3)CC2)c1=O ZINC000049033835 563136041 /nfs/dbraw/zinc/13/60/41/563136041.db2.gz KATQCYLUQBDXID-UHFFFAOYSA-N 1 1 429.524 2.934 1 0 IFAFMO O=C(c1cc[n+]([O-])cc1)N1CCC[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055225145 563142410 /nfs/dbraw/zinc/14/24/10/563142410.db2.gz SVJIEKNSMHDHCS-FQEVSTJZSA-N 1 1 434.462 2.766 3 0 IFAFMO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000062225010 563152200 /nfs/dbraw/zinc/15/22/00/563152200.db2.gz KMTSJTZWICQBLS-XZOQPEGZSA-N 1 1 436.535 2.747 1 0 IFAFMO O=C(CN1CCCC1)Nc1ccc(C(O)c2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 ZINC000066078165 563157752 /nfs/dbraw/zinc/15/77/52/563157752.db2.gz PQLOLILBGBTMRB-UHFFFAOYSA-N 1 1 436.556 2.837 1 0 IFAFMO Nc1cc(CN2CCC(F)(C(=O)N3CCC([NH+]4Cc5ccccc5C4)CC3)CC2)ccn1 ZINC000068200741 563161207 /nfs/dbraw/zinc/16/12/07/563161207.db2.gz BYPZYWWDUSSBJF-UHFFFAOYSA-N 1 1 437.563 2.975 1 0 IFAFMO CC(=O)O[C@@H](CN1Cc2cc3ccccc3nc2C1=O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000071296008 563161707 /nfs/dbraw/zinc/16/17/07/563161707.db2.gz SNBWWBPCYGJTTN-HSZRJFAPSA-N 1 1 444.535 2.945 1 0 IFAFMO C[C@@H](c1ccccc1)N1CC[NH+](CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 ZINC000084723750 563177989 /nfs/dbraw/zinc/17/79/89/563177989.db2.gz YFJRHVMEDJHMGJ-GBXCKJPGSA-N 1 1 434.584 2.801 1 0 IFAFMO Cc1cc2c(cc1Cl)[C@@](NC(=O)CN1CC[NH+](C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095553261 563181014 /nfs/dbraw/zinc/18/10/14/563181014.db2.gz SHOFKFMTIQSOJI-QFIPXVFZSA-N 1 1 447.366 2.861 1 0 IFAFMO CSCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567499 563183761 /nfs/dbraw/zinc/18/37/61/563183761.db2.gz DDJNRONEUQJHFQ-SFHVURJKSA-N 1 1 443.621 2.651 3 0 IFAFMO NC(=O)c1cccc2[nH]c3c(ncnc3N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000003938328 132268035 /nfs/dbraw/zinc/26/80/35/132268035.db2.gz OSTWYWCXYVRVGR-UHFFFAOYSA-N 1 1 436.466 2.853 1 0 IFAFMO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+]1CCCC[C@@H]1CCO ZINC000002305807 562926861 /nfs/dbraw/zinc/92/68/61/562926861.db2.gz UEMFFJCRKSGFLC-CYBMUJFWSA-N 1 1 438.322 2.892 3 0 IFAFMO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@H+]1CCCC[C@@H]1CCO ZINC000002305807 562926862 /nfs/dbraw/zinc/92/68/62/562926862.db2.gz UEMFFJCRKSGFLC-CYBMUJFWSA-N 1 1 438.322 2.892 3 0 IFAFMO CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c2nc[nH+]c3N)C[C@@H]1CO ZINC000003827984 562939000 /nfs/dbraw/zinc/93/90/00/562939000.db2.gz XTBKOSKTJJXBTP-LSDHHAIUSA-N 1 1 425.489 2.929 1 0 IFAFMO C[N@@H+](CCCNC(=O)CN1c2ccccc2S(=O)(=O)C(C)(C)CC1=O)C1CCCCC1 ZINC000004101458 562941856 /nfs/dbraw/zinc/94/18/56/562941856.db2.gz RWXATBCKNKYLLT-UHFFFAOYSA-N 1 1 449.617 2.746 3 0 IFAFMO C[C@H]1CCCC[N@H+]1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009211089 562968201 /nfs/dbraw/zinc/96/82/01/562968201.db2.gz IQKDBWIOLOWPQY-RBUKOAKNSA-N 1 1 439.608 2.760 3 0 IFAFMO Cc1cnc(NCC(C)(C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000013493130 562990853 /nfs/dbraw/zinc/99/08/53/562990853.db2.gz YTDWOXUEZRXCIH-UHFFFAOYSA-N 1 1 434.544 2.543 1 0 IFAFMO CCO[C@H]1C[N@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522432 562991440 /nfs/dbraw/zinc/99/14/40/562991440.db2.gz KZGHUSUHKCLMBC-JOCHJYFZSA-N 1 1 430.549 2.626 1 0 IFAFMO CCO[C@H]1C[N@@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522432 562991441 /nfs/dbraw/zinc/99/14/41/562991441.db2.gz KZGHUSUHKCLMBC-JOCHJYFZSA-N 1 1 430.549 2.626 1 0 IFAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCC[S@](=O)CCOCCc1ccccc1)ccc2O ZINC000013524344 562991517 /nfs/dbraw/zinc/99/15/17/562991517.db2.gz UEJDYQVJLFIYIO-SSEXGKCCSA-N 1 1 448.610 2.825 1 0 IFAFMO O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000013524284 562991587 /nfs/dbraw/zinc/99/15/87/562991587.db2.gz OIUMMBHRLISTHD-UHFFFAOYSA-N 1 1 443.569 2.583 1 0 IFAFMO Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3c[nH+]c(N)nc3N)cc2)cc1 ZINC000013532494 562992119 /nfs/dbraw/zinc/99/21/19/562992119.db2.gz BXUKXQCTXHHKOD-UHFFFAOYSA-N 1 1 441.557 2.678 1 0 IFAFMO CCn1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)cn1 ZINC000013636603 562998319 /nfs/dbraw/zinc/99/83/19/562998319.db2.gz UQVOAJKWJYUJBP-XMMPIXPASA-N 1 1 445.567 2.542 3 0 IFAFMO C[C@H]1CN(c2cccc3ccccc32)CC[N@H+]1CCCCN1CC(=O)N2CCC[C@@H]2C1=O ZINC000013642264 562998524 /nfs/dbraw/zinc/99/85/24/562998524.db2.gz IPDAZPXSBHMPGF-GBXCKJPGSA-N 1 1 434.584 2.964 1 0 IFAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NC3CCCC3)cn2)CC1 ZINC000013818472 563009677 /nfs/dbraw/zinc/00/96/77/563009677.db2.gz RDOSTESETXSLKZ-UHFFFAOYSA-N 1 1 436.560 2.932 1 0 IFAFMO COCc1cc(C[N@H+]2CCC[C@H](C(=O)Nc3cccc(-n4cnnn4)c3)C2)ccc1OC ZINC000014959686 563016074 /nfs/dbraw/zinc/01/60/74/563016074.db2.gz DAFGEPIQZPGHJB-SFHVURJKSA-N 1 1 436.516 2.668 3 0 IFAFMO COc1cc(OC)cc(-c2cc3cnc(NCCC[NH+]4CCN(C)CC4)cc3nc2N)c1 ZINC000022933803 563026428 /nfs/dbraw/zinc/02/64/28/563026428.db2.gz NLUPPEQIXOCYEE-UHFFFAOYSA-N 1 1 436.560 2.946 1 0 IFAFMO CC[C@@H](C(=O)NCCC[NH+]1CCN(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000022938960 563026699 /nfs/dbraw/zinc/02/66/99/563026699.db2.gz ASVLUQXSPOMHBT-SFHVURJKSA-N 1 1 441.601 2.624 3 0 IFAFMO Cc1cc(C)n(-c2cc(NC(=O)CC[N@H+]3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1 ZINC000023360577 563027031 /nfs/dbraw/zinc/02/70/31/563027031.db2.gz FVYCZVOQAJZLBF-SFHVURJKSA-N 1 1 437.548 2.812 1 0 IFAFMO Cc1cc(C)n(-c2cc(NC(=O)CC[N@@H+]3CC[C@H](N(C)C)C3)nc(-c3ccc(C)o3)n2)n1 ZINC000023360577 563027032 /nfs/dbraw/zinc/02/70/32/563027032.db2.gz FVYCZVOQAJZLBF-SFHVURJKSA-N 1 1 437.548 2.812 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963176 563027584 /nfs/dbraw/zinc/02/75/84/563027584.db2.gz QSRCXSDOJVDQBI-DLBZAZTESA-N 1 1 433.512 2.682 1 0 IFAFMO C[N@H+](Cc1ccc2cc(F)ccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026949064 563038151 /nfs/dbraw/zinc/03/81/51/563038151.db2.gz SEZRREADYJVLBF-IBGZPJMESA-N 1 1 433.505 2.617 1 0 IFAFMO COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)C[NH+](C)C)cc(OC)c1OC ZINC000027442937 563042459 /nfs/dbraw/zinc/04/24/59/563042459.db2.gz DYUCLKAUJCZVRG-QHCPKHFHSA-N 1 1 442.516 2.559 1 0 IFAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(-c1cccc(F)c1)c2=O ZINC000028640195 563060083 /nfs/dbraw/zinc/06/00/83/563060083.db2.gz JPYDCEJGEOWYLZ-INIZCTEOSA-N 1 1 438.503 2.812 1 0 IFAFMO COc1ccc(CC[N@H+](C)CCCN2CCc3cc(O)c(OC)cc3CC2=O)cc1OC ZINC000029253021 563077345 /nfs/dbraw/zinc/07/73/45/563077345.db2.gz QPRJAMYDXYVSSZ-UHFFFAOYSA-N 1 1 442.556 2.910 1 0 IFAFMO COc1cccc2c1[C@@H]1CC[N@@H+](CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 ZINC000036187737 563091813 /nfs/dbraw/zinc/09/18/13/563091813.db2.gz KAOMAOPHBDZGKV-ZWKOTPCHSA-N 1 1 426.538 2.892 1 0 IFAFMO COc1ccc2c(=O)cc(C(=O)NC[C@H]3CC[N@@H+](Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000036351833 563093382 /nfs/dbraw/zinc/09/33/82/563093382.db2.gz BVDNHCGBDQQNEK-MRXNPFEDSA-N 1 1 436.464 2.782 1 0 IFAFMO CC[N@@H+](CCNc1ccnc2cc(Cl)ccc21)CCNS(=O)(=O)c1cccnc1 ZINC000040392975 563100096 /nfs/dbraw/zinc/10/00/96/563100096.db2.gz MUHPGBUAPKBBKF-UHFFFAOYSA-N 1 1 433.965 2.996 1 0 IFAFMO C[NH+]1CCN(C(=O)c2ccc3c(c2)C[C@@H](C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1 ZINC000040412882 563101954 /nfs/dbraw/zinc/10/19/54/563101954.db2.gz BCRKOZGHEBYDJJ-HXUWFJFHSA-N 1 1 445.523 2.654 1 0 IFAFMO CCC[C@@H]([NH3+])C(=O)O[C@@]1(CC)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000045260046 563127663 /nfs/dbraw/zinc/12/76/63/563127663.db2.gz QKOINMCBPMALQF-CJAUYULYSA-N 1 1 447.491 2.758 1 0 IFAFMO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000055035929 563142222 /nfs/dbraw/zinc/14/22/22/563142222.db2.gz HCVIOBIQJFESBL-NRFANRHFSA-N 1 1 429.586 2.979 3 0 IFAFMO CC(C)c1[nH]nc2cc(OCC[NH2+]C[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc21 ZINC000068208282 563161367 /nfs/dbraw/zinc/16/13/67/563161367.db2.gz RBSXDYUYROTACT-FQEVSTJZSA-N 1 1 432.546 2.760 1 0 IFAFMO COc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)[nH+]c4ccc(OC)cc43)nn2)cc1 ZINC000071280579 563161424 /nfs/dbraw/zinc/16/14/24/563161424.db2.gz HCDUGMQVHFEUGS-UHFFFAOYSA-N 1 1 439.497 2.620 1 0 IFAFMO COC(=O)[C@@H]1C[C@]23CCC[N@H+]2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 ZINC000072108622 563163144 /nfs/dbraw/zinc/16/31/44/563163144.db2.gz ROIFAUMINZFUQR-QKBJRNKPSA-N 1 1 442.512 2.634 1 0 IFAFMO C[C@@H]1CCC[N@H+]1CCCOc1ccc(C(=O)CN2CCN(C(=O)C(F)(F)F)CC2)cc1 ZINC000084712836 563177653 /nfs/dbraw/zinc/17/76/53/563177653.db2.gz NZVJHOMPLGFESX-QGZVFWFLSA-N 1 1 441.494 2.829 1 0 IFAFMO Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CC[NH+](C)CC1)c1ccc(Cl)cc1 ZINC000095552066 563180722 /nfs/dbraw/zinc/18/07/22/563180722.db2.gz BTLACWYZZAXEDN-JOCHJYFZSA-N 1 1 447.366 2.861 1 0 IFAFMO Cc1ccc2c(c1Cl)[C@](NC(=O)CN1CC[NH+](C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095555730 563181464 /nfs/dbraw/zinc/18/14/64/563181464.db2.gz GDOYTYFQBPWGIP-JOCHJYFZSA-N 1 1 447.366 2.861 1 0 IFAFMO COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CC[NH+](C)CC4)nc32)c1 ZINC000004238415 132271048 /nfs/dbraw/zinc/27/10/48/132271048.db2.gz OEVULQJWXGHHCA-UHFFFAOYSA-N 1 1 448.552 2.724 1 0 IFAFMO C[C@@H]1C[C@H](C)C[N@H+](CCCNC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)C1 ZINC000020574330 525382928 /nfs/dbraw/zinc/38/29/28/525382928.db2.gz SGYFSWGDKIJNOE-IYBDPMFKSA-N 1 1 441.507 2.675 1 0 IFAFMO CCc1nn(CC(=O)NCCC[N@H+]2CCc3ccccc3C2)c(=O)c2cc3sccc3n21 ZINC000006577938 562947965 /nfs/dbraw/zinc/94/79/65/562947965.db2.gz QXBMAEJNVVWELD-UHFFFAOYSA-N 1 1 449.580 2.838 3 0 IFAFMO C[C@@H]1CCCC[N@H+]1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 ZINC000009211088 562968229 /nfs/dbraw/zinc/96/82/29/562968229.db2.gz IQKDBWIOLOWPQY-RTBURBONSA-N 1 1 439.608 2.760 3 0 IFAFMO CCOC(=O)N1CCN(c2nc(C[N@@H+]3CCCC[C@@H]3CCO)nc3c(C)cccc32)CC1 ZINC000011976459 562980016 /nfs/dbraw/zinc/98/00/16/562980016.db2.gz YUAQLCCUDNYNBX-LJQANCHMSA-N 1 1 441.576 2.954 1 0 IFAFMO CCOC(=O)N1CCN(c2nc(C[N@H+]3CCCC[C@@H]3CCO)nc3c(C)cccc32)CC1 ZINC000011976459 562980017 /nfs/dbraw/zinc/98/00/17/562980017.db2.gz YUAQLCCUDNYNBX-LJQANCHMSA-N 1 1 441.576 2.954 1 0 IFAFMO CCOC(=O)N1CCN(c2nc(C[N@@H+]3CCCC[C@H]3CCO)nc3c(C)cccc32)CC1 ZINC000011976468 562980100 /nfs/dbraw/zinc/98/01/00/562980100.db2.gz YUAQLCCUDNYNBX-IBGZPJMESA-N 1 1 441.576 2.954 1 0 IFAFMO CCOC(=O)N1CCN(c2nc(C[N@H+]3CCCC[C@H]3CCO)nc3c(C)cccc32)CC1 ZINC000011976468 562980102 /nfs/dbraw/zinc/98/01/02/562980102.db2.gz YUAQLCCUDNYNBX-IBGZPJMESA-N 1 1 441.576 2.954 1 0 IFAFMO COc1ccc([C@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)[NH+]2CCCC2)cc1 ZINC000013138317 562985189 /nfs/dbraw/zinc/98/51/89/562985189.db2.gz TWMRTABUCVLGLY-NRFANRHFSA-N 1 1 447.557 2.778 3 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn21 ZINC000013612483 562998077 /nfs/dbraw/zinc/99/80/77/562998077.db2.gz YRPLILVYSXPQBM-GFCCVEGCSA-N 1 1 426.431 2.716 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn21 ZINC000013612483 562998079 /nfs/dbraw/zinc/99/80/79/562998079.db2.gz YRPLILVYSXPQBM-GFCCVEGCSA-N 1 1 426.431 2.716 1 0 IFAFMO O=C1c2ccccc2C(=O)N1CCOCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013745252 563003857 /nfs/dbraw/zinc/00/38/57/563003857.db2.gz ZNQUBZLVCKKPOH-UHFFFAOYSA-N 1 1 436.537 2.731 1 0 IFAFMO OC[C@H](NC[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 ZINC000013794095 563007101 /nfs/dbraw/zinc/00/71/01/563007101.db2.gz QYBNKBNKUCJAOT-DFBJGRDBSA-N 1 1 430.556 2.936 1 0 IFAFMO CS(=O)(=O)[N-]c1ccc(Oc2cccc(C(N)=[NH2+])c2)nc1Oc1cccc(C(N)=[NH2+])c1 ZINC000013797398 563007525 /nfs/dbraw/zinc/00/75/25/563007525.db2.gz NQWZOZMPXIGWDF-UHFFFAOYSA-N 1 1 440.485 2.606 1 0 IFAFMO COc1cc(N)c(C(=O)NCC[N@H+]2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC ZINC000013863045 563013183 /nfs/dbraw/zinc/01/31/83/563013183.db2.gz RLJXOVFXQJQZMU-HNAYVOBHSA-N 1 1 425.529 2.686 1 0 IFAFMO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)N3CC[NH+](C)CC3)CC1)nnc2C ZINC000015942919 563019768 /nfs/dbraw/zinc/01/97/68/563019768.db2.gz VPGRVAQQXHHYHD-UHFFFAOYSA-N 1 1 447.587 2.731 3 0 IFAFMO COc1ccccc1[C@H]1C[N@H+](CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 ZINC000020212460 563024039 /nfs/dbraw/zinc/02/40/39/563024039.db2.gz PZQQPOANWRWWRM-FXAWDEMLSA-N 1 1 427.526 2.572 1 0 IFAFMO COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 ZINC000020212460 563024040 /nfs/dbraw/zinc/02/40/40/563024040.db2.gz PZQQPOANWRWWRM-FXAWDEMLSA-N 1 1 427.526 2.572 1 0 IFAFMO O=C1NCCN1CC[NH+]1CCN([C@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 ZINC000022463651 563025712 /nfs/dbraw/zinc/02/57/12/563025712.db2.gz NPJJUFNUABZHLO-SFHVURJKSA-N 1 1 431.993 2.990 1 0 IFAFMO CC(C)n1c2ccccc2n(C(=O)NCCN2CC[NH+](Cc3ccc(F)cc3)CC2)c1=O ZINC000022939338 563026736 /nfs/dbraw/zinc/02/67/36/563026736.db2.gz XXBHJFMTVZFUCA-UHFFFAOYSA-N 1 1 439.535 2.899 1 0 IFAFMO COc1cc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3SC)CC2)cc(OC)c1OC ZINC000026748729 563036508 /nfs/dbraw/zinc/03/65/08/563036508.db2.gz JLENDPAKESTKQS-KRWDZBQOSA-N 1 1 448.585 2.996 1 0 IFAFMO COc1ccccc1/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1 ZINC000027408925 563041879 /nfs/dbraw/zinc/04/18/79/563041879.db2.gz MSHMCURNCQTBTP-CMDGGOBGSA-N 1 1 449.511 2.600 1 0 IFAFMO COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1 ZINC000028818064 563064766 /nfs/dbraw/zinc/06/47/66/563064766.db2.gz JXLGDCHDFPYUFA-XMMPIXPASA-N 1 1 444.597 2.772 1 0 IFAFMO C[C@@H](O)C[N@H+](C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901648 563069083 /nfs/dbraw/zinc/06/90/83/563069083.db2.gz SHTWNFWCUXHAJL-CYBMUJFWSA-N 1 1 433.961 2.996 1 0 IFAFMO C[C@@H](O)C[N@@H+](C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901648 563069084 /nfs/dbraw/zinc/06/90/84/563069084.db2.gz SHTWNFWCUXHAJL-CYBMUJFWSA-N 1 1 433.961 2.996 1 0 IFAFMO COc1ccc(CC[N@H+](C)CCCN2CCc3cc(OC)c(O)cc3CC2=O)cc1OC ZINC000029253028 563077369 /nfs/dbraw/zinc/07/73/69/563077369.db2.gz IPBYZLKIWHGLIB-UHFFFAOYSA-N 1 1 442.556 2.910 1 0 IFAFMO Nc1nc2c(cnn2CC[N@H+]2CCc3ncc(C4CC4)cc3C2)c2nc(-c3ccco3)nn21 ZINC000038460716 563097845 /nfs/dbraw/zinc/09/78/45/563097845.db2.gz RBQLDUMEVCNBFA-UHFFFAOYSA-N 1 1 441.499 2.647 1 0 IFAFMO C[N@@H+](CCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 ZINC000040641389 563105773 /nfs/dbraw/zinc/10/57/73/563105773.db2.gz GFECICQWBKNZBT-UHFFFAOYSA-N 1 1 439.603 2.537 1 0 IFAFMO CN(CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000040698219 563105945 /nfs/dbraw/zinc/10/59/45/563105945.db2.gz NVQATEKCHLOWBW-UHFFFAOYSA-N 1 1 443.569 2.535 1 0 IFAFMO COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC[NH+](C)C)NC2 ZINC000058590504 563145373 /nfs/dbraw/zinc/14/53/73/563145373.db2.gz JPIZMTCZKMZLDC-QFIPXVFZSA-N 1 1 435.528 2.679 1 0 IFAFMO O=C(CN1CCN(c2cc[nH+]c(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1 ZINC000071318182 563162036 /nfs/dbraw/zinc/16/20/36/563162036.db2.gz UGDOVVZYCODAOQ-UHFFFAOYSA-N 1 1 442.995 2.919 1 0 IFAFMO CC(C)OC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000072142593 563164837 /nfs/dbraw/zinc/16/48/37/563164837.db2.gz QQPFNMLAUPNANB-QOFIPBISSA-N 1 1 427.497 2.744 1 0 IFAFMO C[N@H+](CCCc1ccccc1)Cc1cn(C[C@@H](O)COC(=O)NCc2ccccc2)nn1 ZINC000082150640 563173081 /nfs/dbraw/zinc/17/30/81/563173081.db2.gz NQCWWSMJXDRDBC-HSZRJFAPSA-N 1 1 437.544 2.630 1 0 IFAFMO C[N@@H+](CCCc1ccccc1)Cc1cn(C[C@@H](O)COC(=O)NCc2ccccc2)nn1 ZINC000082150640 563173082 /nfs/dbraw/zinc/17/30/82/563173082.db2.gz NQCWWSMJXDRDBC-HSZRJFAPSA-N 1 1 437.544 2.630 1 0 IFAFMO C[NH+]1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2)CC1 ZINC000084854163 563179836 /nfs/dbraw/zinc/17/98/36/563179836.db2.gz NNUVUXVSCFWCLA-QHCPKHFHSA-N 1 1 443.613 2.995 1 0 IFAFMO Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CC[NH+](C)CC1)c1ccccc1Cl ZINC000095554427 563181264 /nfs/dbraw/zinc/18/12/64/563181264.db2.gz JEJMGRCSHMSQSA-JOCHJYFZSA-N 1 1 447.366 2.861 1 0 IFAFMO COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CC[NH+](C)CC4)nc32)cc1 ZINC000004239163 536550758 /nfs/dbraw/zinc/55/07/58/536550758.db2.gz VWYYTRWPVCSDDJ-UHFFFAOYSA-N 1 1 434.525 2.665 1 0 IFAFMO CNS(=O)(=O)Cc1ccc2[nH]cc(CC[N@@H+]3CC[C@@H](CNCc4ccccc4)C3)c2c1 ZINC000003826485 562939009 /nfs/dbraw/zinc/93/90/09/562939009.db2.gz MGCUTECDFDAQCK-NRFANRHFSA-N 1 1 440.613 2.871 1 0 IFAFMO CNS(=O)(=O)Cc1ccc2[nH]cc(CC[N@H+]3CC[C@@H](CNCc4ccccc4)C3)c2c1 ZINC000003826485 562939010 /nfs/dbraw/zinc/93/90/10/562939010.db2.gz MGCUTECDFDAQCK-NRFANRHFSA-N 1 1 440.613 2.871 1 0 IFAFMO C[C@H]1CCCC[N@H+]1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000006577215 562947497 /nfs/dbraw/zinc/94/74/97/562947497.db2.gz LTXDLEZXAPESAY-SFHVURJKSA-N 1 1 444.601 2.626 3 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn21 ZINC000013612466 562997954 /nfs/dbraw/zinc/99/79/54/562997954.db2.gz LGLYALHSXJLZFB-OAHLLOKOSA-N 1 1 426.431 2.716 1 0 IFAFMO C[C@@H]1CN(c2cccc3ccccc32)CC[N@H+]1CCCCN1CC(=O)N2CCC[C@@H]2C1=O ZINC000013642261 562998533 /nfs/dbraw/zinc/99/85/33/562998533.db2.gz IPDAZPXSBHMPGF-HYBUGGRVSA-N 1 1 434.584 2.964 1 0 IFAFMO Cc1cnc(NC(C)(C)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1C ZINC000013781856 563006727 /nfs/dbraw/zinc/00/67/27/563006727.db2.gz GFWVZRBBUJMRSI-UHFFFAOYSA-N 1 1 434.544 2.587 1 0 IFAFMO OC[C@H]1COC[C@@H](C[NH+]2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861689 563012820 /nfs/dbraw/zinc/01/28/20/563012820.db2.gz FISAHGXZGIYRLA-MSOLQXFVSA-N 1 1 425.554 2.623 1 0 IFAFMO COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CC[N@H+](Cc1cccc(C)n1)CC2 ZINC000019835995 563023174 /nfs/dbraw/zinc/02/31/74/563023174.db2.gz NXRHOIYAIOHEON-UHFFFAOYSA-N 1 1 433.508 2.976 1 0 IFAFMO COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CC[N@@H+](Cc1cccc(C)n1)CC2 ZINC000019835995 563023175 /nfs/dbraw/zinc/02/31/75/563023175.db2.gz NXRHOIYAIOHEON-UHFFFAOYSA-N 1 1 433.508 2.976 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4sccc4C)CC3)nc(N)c2cc1OC ZINC000027412935 563041978 /nfs/dbraw/zinc/04/19/78/563041978.db2.gz NEDRFEALQZOSBC-SNAWJCMRSA-N 1 1 439.541 2.961 1 0 IFAFMO Cc1noc2c1c(=O)n(CCC[NH+]1CCN(c3ccccn3)CC1)nc2-c1ccccc1 ZINC000028604383 563059765 /nfs/dbraw/zinc/05/97/65/563059765.db2.gz MBKKOIUVQHETSK-UHFFFAOYSA-N 1 1 430.512 2.967 1 0 IFAFMO O=C(CCC[NH+]1CCN(C[C@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701599 563061457 /nfs/dbraw/zinc/06/14/57/563061457.db2.gz CCMZORNFIBAFSX-OAQYLSRUSA-N 1 1 436.531 2.947 1 0 IFAFMO O=C(CCCN1CC[NH+](C[C@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701599 563061458 /nfs/dbraw/zinc/06/14/58/563061458.db2.gz CCMZORNFIBAFSX-OAQYLSRUSA-N 1 1 436.531 2.947 1 0 IFAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4ccccn4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950403 563069498 /nfs/dbraw/zinc/06/94/98/563069498.db2.gz RMFJZIZJUUGTGP-MQSCRBSSSA-N 1 1 434.584 2.864 1 0 IFAFMO Cc1ccc(C[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040564148 563104598 /nfs/dbraw/zinc/10/45/98/563104598.db2.gz RDGBMHVGYQWFOU-QHCPKHFHSA-N 1 1 427.499 2.570 1 0 IFAFMO CC[N@H+](C[C@@H](C)NC(=O)OCc1nccs1)C[C@H](C)NC(=O)OCc1cncs1 ZINC000049032599 563135854 /nfs/dbraw/zinc/13/58/54/563135854.db2.gz QURAXYQDHTYNMN-UONOGXRCSA-N 1 1 441.579 2.851 1 0 IFAFMO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CC1 ZINC000060326920 563146995 /nfs/dbraw/zinc/14/69/95/563146995.db2.gz QGQLMQKKRGXLTO-VQTJNVASSA-N 1 1 434.531 2.894 1 0 IFAFMO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000062225013 563152198 /nfs/dbraw/zinc/15/21/98/563152198.db2.gz KMTSJTZWICQBLS-DHIUTWEWSA-N 1 1 436.535 2.747 1 0 IFAFMO CCN1CC[NH+](CCCC(=O)Nc2nnc3[n-][nH+]c(-c4cccc(F)c4F)cc2-3)CC1 ZINC000063298561 563152278 /nfs/dbraw/zinc/15/22/78/563152278.db2.gz YRVHWCZERXVDLL-UHFFFAOYSA-N 1 1 429.475 2.654 1 0 IFAFMO O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC[N@@H+]2CC[C@H](O)C2)c1 ZINC000064540006 563155182 /nfs/dbraw/zinc/15/51/82/563155182.db2.gz DZPCZIBGZIYEKK-QFIPXVFZSA-N 1 1 430.508 2.833 1 0 IFAFMO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1)C1CCCCC1 ZINC000073199125 563170191 /nfs/dbraw/zinc/17/01/91/563170191.db2.gz DWCMJOABGJQOPI-HARLFGEKSA-N 1 1 446.611 2.622 1 0 IFAFMO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(F)c2)C1)C1CCCCC1 ZINC000073199770 563170259 /nfs/dbraw/zinc/17/02/59/563170259.db2.gz FVHUOYRFKRONMN-TZYHBYERSA-N 1 1 446.611 2.622 1 0 IFAFMO C[N@H+](CCCc1ccccc1)Cc1cn(C[C@H](O)COC(=O)NCc2ccccc2)nn1 ZINC000082150636 563173099 /nfs/dbraw/zinc/17/30/99/563173099.db2.gz NQCWWSMJXDRDBC-QHCPKHFHSA-N 1 1 437.544 2.630 1 0 IFAFMO C[N@@H+](CCCc1ccccc1)Cc1cn(C[C@H](O)COC(=O)NCc2ccccc2)nn1 ZINC000082150636 563173100 /nfs/dbraw/zinc/17/31/00/563173100.db2.gz NQCWWSMJXDRDBC-QHCPKHFHSA-N 1 1 437.544 2.630 1 0 IFAFMO Cc1ccc(-c2cnc(Nc3cc(N4CCN(S(C)(=O)=O)CC4)cc[nH+]3)s2)cn1 ZINC000084605396 563174277 /nfs/dbraw/zinc/17/42/77/563174277.db2.gz QARVJXQVKYKZPA-UHFFFAOYSA-N 1 1 430.559 2.734 1 0 IFAFMO CSCC[C@H](c1nnnn1C(C)(C)C)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567498 563183759 /nfs/dbraw/zinc/18/37/59/563183759.db2.gz DDJNRONEUQJHFQ-GOSISDBHSA-N 1 1 443.621 2.651 3 0 IFAFMO NC(=O)C[NH+]1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn54)nc32)CC1 ZINC000096175059 563196155 /nfs/dbraw/zinc/19/61/55/563196155.db2.gz PQACSMVQKDXJMY-UHFFFAOYSA-N 1 1 434.475 2.613 1 0 IFAFMO CC[C@@]1(O)CC[C@H]2CC=C3O/C(=C4\OC(=O)C(CO)=C4OC)[C@@H](C)[C@@H]3[C@@H]3CCC[C@@H]1[N@@H+]23 ZINC000085532507 291342752 /nfs/dbraw/zinc/34/27/52/291342752.db2.gz GDFVITXRPUGOCR-KFTJOHOYSA-N 1 1 431.529 2.744 1 0 biogenic,in-vitro IFAFMO CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@@H]3C1)OCO5 ZINC000095486235 291344929 /nfs/dbraw/zinc/34/49/29/291344929.db2.gz MNZZTIOCKJEHEP-XTFDTTDVSA-N 1 1 448.519 2.601 1 0 biogenic,in-vitro IFAFMO CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@H+](CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@@H]3C1)OCO5 ZINC000095486235 291344930 /nfs/dbraw/zinc/34/49/30/291344930.db2.gz MNZZTIOCKJEHEP-XTFDTTDVSA-N 1 1 448.519 2.601 1 0 biogenic,in-vitro IFAFMO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+]1CCCC[C@H]1CCO ZINC000002305805 562926858 /nfs/dbraw/zinc/92/68/58/562926858.db2.gz UEMFFJCRKSGFLC-ZDUSSCGKSA-N 1 1 438.322 2.892 3 0 IFAFMO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@H+]1CCCC[C@H]1CCO ZINC000002305805 562926859 /nfs/dbraw/zinc/92/68/59/562926859.db2.gz UEMFFJCRKSGFLC-ZDUSSCGKSA-N 1 1 438.322 2.892 3 0 IFAFMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1 ZINC000008662541 562960364 /nfs/dbraw/zinc/96/03/64/562960364.db2.gz XLQFAQQLUIJNFN-MRXNPFEDSA-N 1 1 431.396 2.994 3 0 IFAFMO COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@@H](n2cc(C(=O)N3CCCCC3)nn2)C1 ZINC000012079983 562980805 /nfs/dbraw/zinc/98/08/05/562980805.db2.gz YWOVTWYLSBKMDX-GOSISDBHSA-N 1 1 443.548 2.767 1 0 IFAFMO COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@@H](n2cc(C(=O)N3CCCCC3)nn2)C1 ZINC000012079983 562980806 /nfs/dbraw/zinc/98/08/06/562980806.db2.gz YWOVTWYLSBKMDX-GOSISDBHSA-N 1 1 443.548 2.767 1 0 IFAFMO Nc1nc(N)c(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c[nH+]1 ZINC000013532507 562992174 /nfs/dbraw/zinc/99/21/74/562992174.db2.gz FQBOXGPZSPTXDC-UHFFFAOYSA-N 1 1 433.468 2.675 1 0 IFAFMO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH+]1CCC(N2CCOCC2)CC1 ZINC000013596597 562996636 /nfs/dbraw/zinc/99/66/36/562996636.db2.gz FOIOSEFVBKGVJH-UHFFFAOYSA-N 1 1 447.583 2.903 3 0 IFAFMO O=C1[C@@H]2Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]42[C@@]3(O)C[C@@H]1Cc1ccccc1 ZINC000013734635 563002142 /nfs/dbraw/zinc/00/21/42/563002142.db2.gz ZLMLSUIQTYFLKF-XKVUGNILSA-N 1 1 431.532 2.994 1 0 IFAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CC[NH+]2CCOCC2)c2ccccc21 ZINC000013817270 563009566 /nfs/dbraw/zinc/00/95/66/563009566.db2.gz BIGBNLVWLAWOLK-QFIPXVFZSA-N 1 1 449.551 2.796 1 0 IFAFMO OCCN1CCN(Cc2ccc3c(c2)C[N@@H+](Cc2cccc4ncccc24)CCO3)CC1 ZINC000019740749 563022848 /nfs/dbraw/zinc/02/28/48/563022848.db2.gz LIBJZOHGWMUCFJ-UHFFFAOYSA-N 1 1 432.568 2.739 1 0 IFAFMO OCCN1CCN(Cc2ccc3c(c2)C[N@H+](Cc2cccc4ncccc24)CCO3)CC1 ZINC000019740749 563022849 /nfs/dbraw/zinc/02/28/49/563022849.db2.gz LIBJZOHGWMUCFJ-UHFFFAOYSA-N 1 1 432.568 2.739 1 0 IFAFMO COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)cc1 ZINC000025963811 563027723 /nfs/dbraw/zinc/02/77/23/563027723.db2.gz SXZDDXORUMVOLG-RMKNXTFCSA-N 1 1 449.511 2.600 1 0 IFAFMO O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1)N1CC[NH2+]CC1 ZINC000027406382 563041780 /nfs/dbraw/zinc/04/17/80/563041780.db2.gz UCALGAJMXMXUOX-UHFFFAOYSA-N 1 1 431.468 2.759 1 0 IFAFMO Cn1c2ccccc2c2c1CC[C@@H](C[N@@H+](C)CCn1c(=O)[nH]c3ccccc3c1=O)C2=O ZINC000027738781 563046475 /nfs/dbraw/zinc/04/64/75/563046475.db2.gz ISTQPZLQGMYCSA-INIZCTEOSA-N 1 1 430.508 2.559 1 0 IFAFMO COc1cc2c(cc1Br)[C@@H]1C[C@@H]3[C@H](CCCN3S(C)(=O)=O)C[N@@H+]1CC2 ZINC000027851481 563047300 /nfs/dbraw/zinc/04/73/00/563047300.db2.gz QYEXYOUREGOEJA-XYPHTWIQSA-N 1 1 429.380 2.801 1 0 IFAFMO COc1cc2c(cc1Br)[C@@H]1C[C@@H]3[C@H](CCCN3S(C)(=O)=O)C[N@H+]1CC2 ZINC000027851481 563047301 /nfs/dbraw/zinc/04/73/01/563047301.db2.gz QYEXYOUREGOEJA-XYPHTWIQSA-N 1 1 429.380 2.801 1 0 IFAFMO CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c2nc[nH+]c3N)C[C@@H]1CO ZINC000027990988 563048985 /nfs/dbraw/zinc/04/89/85/563048985.db2.gz XTBKOSKTJJXBTP-HUUCEWRRSA-N 1 1 425.489 2.929 1 0 IFAFMO CC(=O)Nc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530088 563057442 /nfs/dbraw/zinc/05/74/42/563057442.db2.gz UZNYQBPYWSEMLM-ZDXQCDESSA-N 1 1 437.540 2.605 1 0 IFAFMO Cc1nn(C)c(NC(=O)CNCCC[N@@H+]2CCC[C@@H](C)C2)c1C(=O)c1ccccc1F ZINC000029389346 563078835 /nfs/dbraw/zinc/07/88/35/563078835.db2.gz RERTYSAIDBQYCY-MRXNPFEDSA-N 1 1 429.540 2.749 1 0 IFAFMO N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)cc1F ZINC000034480135 563086358 /nfs/dbraw/zinc/08/63/58/563086358.db2.gz ZFDWMVFQODXKMG-LEAZDLGRSA-N 1 1 442.441 2.708 1 0 IFAFMO N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@@H+]23)cc1F ZINC000034480135 563086359 /nfs/dbraw/zinc/08/63/59/563086359.db2.gz ZFDWMVFQODXKMG-LEAZDLGRSA-N 1 1 442.441 2.708 1 0 IFAFMO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532)c1ccncc1 ZINC000040408160 563101569 /nfs/dbraw/zinc/10/15/69/563101569.db2.gz OCESMZGTHPOBCE-RTOPKKFASA-N 1 1 446.503 2.785 1 0 IFAFMO NC(=O)c1ccc2c(c1O)[C@]13CC[N@H+](CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000040896649 563110461 /nfs/dbraw/zinc/11/04/61/563110461.db2.gz SYDFANRJNFCVKV-GDKKVTFASA-N 1 1 443.547 2.781 1 0 IFAFMO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3)CC2)C1 ZINC000055035931 563142211 /nfs/dbraw/zinc/14/22/11/563142211.db2.gz HCVIOBIQJFESBL-OAQYLSRUSA-N 1 1 429.586 2.979 3 0 IFAFMO C[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 ZINC000055646896 563142605 /nfs/dbraw/zinc/14/26/05/563142605.db2.gz AGURDUIHGPJRCR-KPZWWZAWSA-N 1 1 437.978 2.849 1 0 IFAFMO C[N@H+]1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 ZINC000055646896 563142606 /nfs/dbraw/zinc/14/26/06/563142606.db2.gz AGURDUIHGPJRCR-KPZWWZAWSA-N 1 1 437.978 2.849 1 0 IFAFMO Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)on1 ZINC000059434680 563146549 /nfs/dbraw/zinc/14/65/49/563146549.db2.gz NDTLYUBXPSNCLO-DEOSSOPVSA-N 1 1 446.551 2.964 3 0 IFAFMO Cc1cc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2CC(c2ccccc2)c2ccccc2)on1 ZINC000059796168 563146734 /nfs/dbraw/zinc/14/67/34/563146734.db2.gz WNXLWPJFYKCXRM-QHCPKHFHSA-N 1 1 432.524 2.622 3 0 IFAFMO Cc1cc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)on1 ZINC000059796168 563146735 /nfs/dbraw/zinc/14/67/35/563146735.db2.gz WNXLWPJFYKCXRM-QHCPKHFHSA-N 1 1 432.524 2.622 3 0 IFAFMO CCOC(=O)c1cc(OC)c2cccc(C[N@H+]3CC[C@](C)(C(=O)NCCOC)C3)c2c1 ZINC000061898800 563147702 /nfs/dbraw/zinc/14/77/02/563147702.db2.gz PTZVUQJUTBLVKB-DEOSSOPVSA-N 1 1 428.529 3.000 3 0 IFAFMO C[N@H+]1CC[C@@]23c4c5c(OC(=O)CCC(=O)OC(C)(C)C)ccc4C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3O5 ZINC000064526610 563154418 /nfs/dbraw/zinc/15/44/18/563154418.db2.gz LQVFBQMFHGMAAN-OSMRTBRJSA-N 1 1 441.524 2.520 1 0 IFAFMO NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CC[N@@H+](Cc4ccccc4)C3)cc1-2 ZINC000066079778 563157879 /nfs/dbraw/zinc/15/78/79/563157879.db2.gz CMCAUNLIMUYFOJ-AWEZNQCLSA-N 1 1 436.541 2.747 1 0 IFAFMO COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000066079966 563157988 /nfs/dbraw/zinc/15/79/88/563157988.db2.gz HETJBEPGHHRWCC-UHFFFAOYSA-N 1 1 428.443 2.511 1 0 IFAFMO CS(=O)(=O)Nc1cccc([C@@H](O)C[NH2+]CCOc2ccc3c(c2)n[nH]c3C2CCC2)c1 ZINC000068206488 563161254 /nfs/dbraw/zinc/16/12/54/563161254.db2.gz VTBFNPMSMPHALX-NRFANRHFSA-N 1 1 444.557 2.904 1 0 IFAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1 ZINC000072174379 563165186 /nfs/dbraw/zinc/16/51/86/563165186.db2.gz RTQLJFPZJBGGOG-UHFFFAOYSA-N 1 1 433.552 2.850 1 0 IFAFMO Cc1cc2c(cc1Cl)[C@](NC(=O)CN1CC[NH+](C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095553260 563181009 /nfs/dbraw/zinc/18/10/09/563181009.db2.gz SHOFKFMTIQSOJI-JOCHJYFZSA-N 1 1 447.366 2.861 1 0 IFAFMO CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)C[N@@H+]2Cc2ccc(Cl)c(Cl)c2)O1 ZINC000095605133 563193896 /nfs/dbraw/zinc/19/38/96/563193896.db2.gz YJLZEKXXFSNZLA-RGCFKVTRSA-N 1 1 431.360 2.629 1 0 IFAFMO CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)C[N@H+]2Cc2ccc(Cl)c(Cl)c2)O1 ZINC000095605133 563193897 /nfs/dbraw/zinc/19/38/97/563193897.db2.gz YJLZEKXXFSNZLA-RGCFKVTRSA-N 1 1 431.360 2.629 1 0 IFAFMO Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(O)cc4)CC3)ccc2[nH+]1 ZINC000096928674 563198391 /nfs/dbraw/zinc/19/83/91/563198391.db2.gz RYWUBUFIPRUYIA-UHFFFAOYSA-N 1 1 426.571 2.840 1 0 IFAFMO COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@@H]1C[N@H+]4C[C@@H](C)[C@@H](CC[C@@]12COC(C)=O)[C@]43O ZINC000095919476 291344025 /nfs/dbraw/zinc/34/40/25/291344025.db2.gz SSBBDAORPHDCOF-RSXMBDRWSA-N 1 1 429.557 2.896 1 0 biogenic,in-vitro IFAFMO C[NH+]1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 ZINC000004238985 132271222 /nfs/dbraw/zinc/27/12/22/132271222.db2.gz XQKDSHZMYUGMMV-UHFFFAOYSA-N 1 1 436.516 2.854 1 0 IFAFMO CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCC[N@@H+]3CCCC[C@@H]3C)c21 ZINC000002457163 562927848 /nfs/dbraw/zinc/92/78/48/562927848.db2.gz YRWVSIJBSXXHIG-ZDUSSCGKSA-N 1 1 444.395 2.511 3 0 IFAFMO Cc1cc(NC(=O)c2ccc(C(=O)N3CCN(c4[nH+]cccc4NC(C)C)CC3)nc2)no1 ZINC000003592318 562936703 /nfs/dbraw/zinc/93/67/03/562936703.db2.gz VZDPFYHRBHPKPD-UHFFFAOYSA-N 1 1 449.515 2.808 1 0 IFAFMO N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)C(c1ccccc1)c1ccccc1 ZINC000013555106 562993027 /nfs/dbraw/zinc/99/30/27/562993027.db2.gz SEBIKUOIXHBWMY-FEROLFGZSA-N 1 1 448.611 2.771 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2ccc3ccccc3n2)nc2nc(-c3ccco3)nn21 ZINC000013612554 562998067 /nfs/dbraw/zinc/99/80/67/562998067.db2.gz KTNLMRCAYVJMLL-QGZVFWFLSA-N 1 1 441.499 2.986 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2cc(F)ccc2F)nc2nc(-c3ccco3)nn21 ZINC000013612470 562998120 /nfs/dbraw/zinc/99/81/20/562998120.db2.gz RDQRCQMYXHQJHW-CQSZACIVSA-N 1 1 426.431 2.716 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2cc(F)ccc2F)nc2nc(-c3ccco3)nn21 ZINC000013612470 562998122 /nfs/dbraw/zinc/99/81/22/562998122.db2.gz RDQRCQMYXHQJHW-CQSZACIVSA-N 1 1 426.431 2.716 1 0 IFAFMO COc1cccc2c1[C@@H]1CC[N@@H+](CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@H]1C2 ZINC000013733331 563002025 /nfs/dbraw/zinc/00/20/25/563002025.db2.gz KAOMAOPHBDZGKV-QZTJIDSGSA-N 1 1 426.538 2.892 1 0 IFAFMO OC[C@@H]1COC[C@H](C[NH+]2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861690 563012800 /nfs/dbraw/zinc/01/28/00/563012800.db2.gz FISAHGXZGIYRLA-ZWKOTPCHSA-N 1 1 425.554 2.623 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC ZINC000025963818 563027676 /nfs/dbraw/zinc/02/76/76/563027676.db2.gz COUFSDYBPKMKIF-VOTSOKGWSA-N 1 1 437.475 2.730 1 0 IFAFMO COc1cccc(C(=O)N(C)CCCN(C)c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)c1 ZINC000026504439 563032899 /nfs/dbraw/zinc/03/28/99/563032899.db2.gz JKMTXZUZHSBERW-UHFFFAOYSA-N 1 1 439.516 2.836 1 0 IFAFMO Cc1ncnc2c1ncn2C[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026577306 563033864 /nfs/dbraw/zinc/03/38/64/563033864.db2.gz DWFBKFNAOZTZMD-QHCPKHFHSA-N 1 1 442.567 2.903 1 0 IFAFMO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCc1cnc[nH]1)C(c1ccccc1)c1ccccc1 ZINC000028563537 563057727 /nfs/dbraw/zinc/05/77/27/563057727.db2.gz YIMMYYIRSBUOIA-LADGPHEKSA-N 1 1 445.567 2.609 1 0 IFAFMO O=C(CNS(=O)(=O)c1cccc2ccccc21)N1CC[NH+](CCc2ccccc2)CC1 ZINC000028705207 563061991 /nfs/dbraw/zinc/06/19/91/563061991.db2.gz DRSNVEHHPZZUQD-UHFFFAOYSA-N 1 1 437.565 2.505 1 0 IFAFMO Cc1nn(C)c(NC(=O)CNCCC[N@@H+]2CCC[C@H](C)C2)c1C(=O)c1ccccc1F ZINC000029389350 563078869 /nfs/dbraw/zinc/07/88/69/563078869.db2.gz RERTYSAIDBQYCY-INIZCTEOSA-N 1 1 429.540 2.749 1 0 IFAFMO CCC[C@@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000040878322 563109607 /nfs/dbraw/zinc/10/96/07/563109607.db2.gz SENYTGIDEPDYTK-LJQANCHMSA-N 1 1 443.548 2.571 1 0 IFAFMO N[C@@H](C(=O)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 ZINC000043013395 563116648 /nfs/dbraw/zinc/11/66/48/563116648.db2.gz VQTDLKUNWPJQBR-LADGPHEKSA-N 1 1 435.524 2.603 1 0 IFAFMO CC[N@@H+](C[C@H](C)NC(=O)OCc1cncs1)C[C@H](C)NC(=O)OCc1nccs1 ZINC000049033070 563135954 /nfs/dbraw/zinc/13/59/54/563135954.db2.gz QURAXYQDHTYNMN-KBPBESRZSA-N 1 1 441.579 2.851 1 0 IFAFMO COc1ccc([C@H]2[C@@H]3CCC[N@H+]3[C@]3(c4ccccc4NC3=O)[C@@]23CN(C)CCC3=O)cc1 ZINC000052565981 563140840 /nfs/dbraw/zinc/14/08/40/563140840.db2.gz YTGRXMQPCKHSQT-CWMWJYQDSA-N 1 1 431.536 2.995 1 0 IFAFMO COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000058482425 563143486 /nfs/dbraw/zinc/14/34/86/563143486.db2.gz GUFHSJBKIHCMCT-JACMQWFDSA-N 1 1 435.564 2.947 1 0 IFAFMO C[C@@H](c1ccccc1)N1CC[NH+](CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 ZINC000084723755 563177999 /nfs/dbraw/zinc/17/79/99/563177999.db2.gz YFJRHVMEDJHMGJ-RDPSFJRHSA-N 1 1 434.584 2.801 1 0 IFAFMO O=C1[C@H](Cc2c[nH]c3ccccc23)[NH2+]CCC12CCN(c1nccc(-n3cccn3)n1)CC2 ZINC000096173215 563195893 /nfs/dbraw/zinc/19/58/93/563195893.db2.gz QZSHBQLZNKETMJ-NRFANRHFSA-N 1 1 441.539 2.904 1 0 IFAFMO O=C1[C@@H](Cc2c[nH]c3ccccc23)[NH2+]CCC12CCN(c1nccc(-n3cccn3)n1)CC2 ZINC000096173214 563195903 /nfs/dbraw/zinc/19/59/03/563195903.db2.gz QZSHBQLZNKETMJ-OAQYLSRUSA-N 1 1 441.539 2.904 1 0 IFAFMO [NH3+][C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NCCCc2cnc[nH]2)C[C@@H]2CCCC[C@@H]21 ZINC000004827732 562943646 /nfs/dbraw/zinc/94/36/46/562943646.db2.gz JPGRYFAIZUKPJY-FKVLARQCSA-N 1 1 429.609 2.916 1 0 IFAFMO COc1cc(C[N@@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC ZINC000012126174 562980782 /nfs/dbraw/zinc/98/07/82/562980782.db2.gz AIOJGDIPHMLQHU-GOSISDBHSA-N 1 1 443.548 2.767 1 0 IFAFMO COc1cc(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC ZINC000012126174 562980784 /nfs/dbraw/zinc/98/07/84/562980784.db2.gz AIOJGDIPHMLQHU-GOSISDBHSA-N 1 1 443.548 2.767 1 0 IFAFMO C[NH+]1CCN(c2nc(NCCc3ccc(O)cc3)nc(OCCCc3ccccc3)n2)CC1 ZINC000013492561 562990779 /nfs/dbraw/zinc/99/07/79/562990779.db2.gz BJSIBLAVYSQLDC-UHFFFAOYSA-N 1 1 448.571 2.995 1 0 IFAFMO COc1ccc(Cc2c[nH+]c(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O ZINC000013532488 562992143 /nfs/dbraw/zinc/99/21/43/562992143.db2.gz IOXBFROQBBWJBD-UHFFFAOYSA-N 1 1 447.495 2.696 1 0 IFAFMO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000013557570 562993395 /nfs/dbraw/zinc/99/33/95/562993395.db2.gz HBWBVHDTNJQRPV-GOTSBHOMSA-N 1 1 427.508 2.799 1 0 IFAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)Nc3ccccn3)cn2)CC1 ZINC000013818483 563009695 /nfs/dbraw/zinc/00/96/95/563009695.db2.gz LRXGSAWZESCFRF-UHFFFAOYSA-N 1 1 445.527 2.907 1 0 IFAFMO Cc1cccc2c1Oc1cc(Cl)ccc1[C@@H]2NC(=O)CC[NH+]1CCN(CCO)CC1 ZINC000019372647 563022681 /nfs/dbraw/zinc/02/26/81/563022681.db2.gz PLXNZYLEZNYLHB-QFIPXVFZSA-N 1 1 429.948 2.960 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4C[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963171 563027615 /nfs/dbraw/zinc/02/76/15/563027615.db2.gz QSRCXSDOJVDQBI-SJORKVTESA-N 1 1 433.512 2.682 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4C[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963182 563027622 /nfs/dbraw/zinc/02/76/22/563027622.db2.gz QSRCXSDOJVDQBI-IRXDYDNUSA-N 1 1 433.512 2.682 1 0 IFAFMO COc1cccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4[nH+]3)CC2)c1 ZINC000027415522 563041955 /nfs/dbraw/zinc/04/19/55/563041955.db2.gz UNKUWABQOAKROC-BQYQJAHWSA-N 1 1 449.511 2.600 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4ccc(C)s4)CC3)nc(N)c2cc1OC ZINC000027421134 563042067 /nfs/dbraw/zinc/04/20/67/563042067.db2.gz ISKJYFIPUQHVNA-VOTSOKGWSA-N 1 1 439.541 2.961 1 0 IFAFMO CC(=O)Nc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530090 563057467 /nfs/dbraw/zinc/05/74/67/563057467.db2.gz UZNYQBPYWSEMLM-WMTXJRDZSA-N 1 1 437.540 2.605 1 0 IFAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(-c1cccc(F)c1)c2=O ZINC000028640192 563060070 /nfs/dbraw/zinc/06/00/70/563060070.db2.gz JPYDCEJGEOWYLZ-MRXNPFEDSA-N 1 1 438.503 2.812 1 0 IFAFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4c3C(C[C@H]21)C(=O)N4 ZINC000029038638 563071752 /nfs/dbraw/zinc/07/17/52/563071752.db2.gz FJTBWSARWMWNOD-HGHGUNKESA-N 1 1 431.540 2.577 1 0 IFAFMO COc1ccc(S(=O)(=O)N[C@H](C)CC[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000040972489 563114910 /nfs/dbraw/zinc/11/49/10/563114910.db2.gz AKVGJPMPJJAWLP-GOSISDBHSA-N 1 1 433.574 2.583 1 0 IFAFMO C[N@@H+](CCCCOc1cccc(N)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049112867 563138393 /nfs/dbraw/zinc/13/83/93/563138393.db2.gz OUHIYTOGAIRJKT-JOCHJYFZSA-N 1 1 431.487 2.817 1 0 IFAFMO Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)on1 ZINC000059434681 563146532 /nfs/dbraw/zinc/14/65/32/563146532.db2.gz NDTLYUBXPSNCLO-XMMPIXPASA-N 1 1 446.551 2.964 3 0 IFAFMO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000062225017 563152179 /nfs/dbraw/zinc/15/21/79/563152179.db2.gz KMTSJTZWICQBLS-PKTZIBPZSA-N 1 1 436.535 2.747 1 0 IFAFMO O=C(NCc1ccccc1)OC[C@@H](O)Cn1cc(C[NH+]2CCC(c3ccccc3)CC2)nn1 ZINC000073198555 563170098 /nfs/dbraw/zinc/17/00/98/563170098.db2.gz GXPRLRVJFRBHSS-DEOSSOPVSA-N 1 1 449.555 2.945 1 0 IFAFMO Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CC[NH+](C)CC1)c1ccc(Cl)cc1 ZINC000095552065 563180755 /nfs/dbraw/zinc/18/07/55/563180755.db2.gz BTLACWYZZAXEDN-QFIPXVFZSA-N 1 1 447.366 2.861 1 0 IFAFMO C[NH+]1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 ZINC000004238389 132271001 /nfs/dbraw/zinc/27/10/01/132271001.db2.gz SBCCSJPMICDSGK-UHFFFAOYSA-N 1 1 430.487 2.793 1 0 IFAFMO COc1cc2c(C)[nH+]cc(Cc3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000000593198 562918377 /nfs/dbraw/zinc/91/83/77/562918377.db2.gz OSJLVSRRJGXCFA-UHFFFAOYSA-N 1 1 437.500 2.544 1 0 IFAFMO CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@H]3CCC[N@@H+]3CC)c21 ZINC000002459214 562928004 /nfs/dbraw/zinc/92/80/04/562928004.db2.gz HCDWVCUANCUKLS-OAHLLOKOSA-N 1 1 444.395 2.511 3 0 IFAFMO COc1cc(Cc2c[nH+]c(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1 ZINC000013472740 562987996 /nfs/dbraw/zinc/98/79/96/562987996.db2.gz JGBQPWLBLRDKLQ-UHFFFAOYSA-N 1 1 426.473 2.845 1 0 IFAFMO CCOC(=O)c1sc(NC(=O)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000013479372 562989270 /nfs/dbraw/zinc/98/92/70/562989270.db2.gz VPLBGNREFOSRMZ-BETUJISGSA-N 1 1 426.535 2.848 3 0 IFAFMO CCOC(=O)c1sc(NC(=O)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000013479372 562989271 /nfs/dbraw/zinc/98/92/71/562989271.db2.gz VPLBGNREFOSRMZ-BETUJISGSA-N 1 1 426.535 2.848 3 0 IFAFMO CCn1cc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)cn1 ZINC000013636599 562998280 /nfs/dbraw/zinc/99/82/80/562998280.db2.gz UQVOAJKWJYUJBP-DEOSSOPVSA-N 1 1 445.567 2.542 3 0 IFAFMO C[NH+]1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1 ZINC000013656892 562999413 /nfs/dbraw/zinc/99/94/13/562999413.db2.gz LGXJRNOXOGGYME-XLIONFOSSA-N 1 1 442.478 2.982 3 0 IFAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN(C)S(C)(=O)=O)n2C)CC1 ZINC000013743840 563003726 /nfs/dbraw/zinc/00/37/26/563003726.db2.gz LHSABXGRGVEJGB-UHFFFAOYSA-N 1 1 434.606 2.526 1 0 IFAFMO COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 ZINC000020212456 563024003 /nfs/dbraw/zinc/02/40/03/563024003.db2.gz PZQQPOANWRWWRM-PXNSSMCTSA-N 1 1 427.526 2.572 1 0 IFAFMO COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 ZINC000020212456 563024005 /nfs/dbraw/zinc/02/40/05/563024005.db2.gz PZQQPOANWRWWRM-PXNSSMCTSA-N 1 1 427.526 2.572 1 0 IFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)NCc2ccccc2)C1C(=O)OCC ZINC000023242821 563027040 /nfs/dbraw/zinc/02/70/40/563027040.db2.gz WPAHAASQRUNVPD-QOJBNDRUSA-N 1 1 444.484 2.580 1 0 IFAFMO CCCN1c2ccccc2C(N2CC[NH+](C)CC2)=N[C@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000026822606 563036925 /nfs/dbraw/zinc/03/69/25/563036925.db2.gz HIDXDIXMVZDVNO-JOCHJYFZSA-N 1 1 448.571 2.893 1 0 IFAFMO COc1cc2[nH+]c(N3CCN(C(=O)/C=C/c4ccc(C)cc4)CC3)nc(N)c2cc1OC ZINC000027412083 563041857 /nfs/dbraw/zinc/04/18/57/563041857.db2.gz JPTYJSOZTPOYRN-CMDGGOBGSA-N 1 1 433.512 2.900 1 0 IFAFMO COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccc(OC)c(N2CC[NH2+]CC2)c1 ZINC000027656683 563045335 /nfs/dbraw/zinc/04/53/35/563045335.db2.gz ZSAWOSLZSDFTLC-UHFFFAOYSA-N 1 1 425.938 2.876 1 0 IFAFMO COC(=O)c1ccc2c(c1)[nH]c(=O)n(CC[N@H+]1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)c2=O ZINC000028099768 563050513 /nfs/dbraw/zinc/05/05/13/563050513.db2.gz PDRJBDSCLNHWKG-OXJNMPFZSA-N 1 1 449.507 2.559 1 0 IFAFMO C[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1)C(=O)NCCc1ccccc1 ZINC000028220498 563051700 /nfs/dbraw/zinc/05/17/00/563051700.db2.gz POTPSEYTYFJVAU-WPSZSDGUSA-N 1 1 442.563 2.901 1 0 IFAFMO OCC[NH+]1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1 ZINC000028571057 563059222 /nfs/dbraw/zinc/05/92/22/563059222.db2.gz SPOMVEGBVZIORU-UHFFFAOYSA-N 1 1 427.459 2.751 1 0 IFAFMO COc1ccc(CC[N@@H+](C)CCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029315135 563077616 /nfs/dbraw/zinc/07/76/16/563077616.db2.gz NBNVWSSLVSFKAK-UHFFFAOYSA-N 1 1 442.556 2.823 1 0 IFAFMO CCN(CC)c1nc(NC[C@@H](O)c2ccc(O)c(CO)c2)[nH+]c2cc(OC)c(OC)cc21 ZINC000029405336 563079577 /nfs/dbraw/zinc/07/95/77/563079577.db2.gz VWPRQMWUKDVXCS-LJQANCHMSA-N 1 1 442.516 2.837 1 0 IFAFMO COc1ccc2c(=O)cc(C(=O)NC[C@@H]3CC[N@@H+](Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000036351832 563093395 /nfs/dbraw/zinc/09/33/95/563093395.db2.gz BVDNHCGBDQQNEK-INIZCTEOSA-N 1 1 436.464 2.782 1 0 IFAFMO CN(C)c1cc2[nH]c(=O)c(-c3nc4ccc(N5CC[NH+](C)CC5)cc4[nH]3)c(N)c2cc1F ZINC000040429734 563103326 /nfs/dbraw/zinc/10/33/26/563103326.db2.gz FHBAYWUJAVGYJR-UHFFFAOYSA-N 1 1 435.507 2.611 1 0 IFAFMO CN1CC[NH+](Cc2cc3nc(-c4cccc5n[nH]cc54)nc(N4CCOCC4)c3s2)CC1 ZINC000040953753 563114390 /nfs/dbraw/zinc/11/43/90/563114390.db2.gz XXHROJHHXVCFML-UHFFFAOYSA-N 1 1 449.584 2.819 1 0 IFAFMO C[NH+]1CCN(Cc2cc3nc(-c4cccc5n[nH]cc54)nc(N4CCOCC4)c3s2)CC1 ZINC000040953753 563114391 /nfs/dbraw/zinc/11/43/91/563114391.db2.gz XXHROJHHXVCFML-UHFFFAOYSA-N 1 1 449.584 2.819 1 0 IFAFMO COc1ccc(S(=O)(=O)N[C@@H](C)CC[NH+]2CCN(c3ccccc3OC)CC2)cc1 ZINC000040972487 563114900 /nfs/dbraw/zinc/11/49/00/563114900.db2.gz AKVGJPMPJJAWLP-SFHVURJKSA-N 1 1 433.574 2.583 1 0 IFAFMO CC[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)CC1 ZINC000055393751 563142528 /nfs/dbraw/zinc/14/25/28/563142528.db2.gz NTUHNNMJNGPCSF-UHFFFAOYSA-N 1 1 446.555 2.742 1 0 IFAFMO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H](c1nnnn1Cc1ccccc1)C1CC1)CC2 ZINC000072139573 563164369 /nfs/dbraw/zinc/16/43/69/563164369.db2.gz FBSPTKAJJVTTDD-QFIPXVFZSA-N 1 1 443.555 2.601 3 0 IFAFMO Cc1[nH+]c(NCC(C)C)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 ZINC000084616215 563174351 /nfs/dbraw/zinc/17/43/51/563174351.db2.gz NMAOITPXCOBGTP-LRHNDGHRSA-N 1 1 443.573 2.644 1 0 IFAFMO Cc1ccc2c(c1Cl)[C@@](NC(=O)CN1CC[NH+](C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095555731 563181450 /nfs/dbraw/zinc/18/14/50/563181450.db2.gz GDOYTYFQBPWGIP-QFIPXVFZSA-N 1 1 447.366 2.861 1 0 IFAFMO C[N@H+]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]1[C@@H](CO)[C@@H]2C(=O)NC1CCCC1 ZINC000095797401 563194519 /nfs/dbraw/zinc/19/45/19/563194519.db2.gz LKWCOTDHYCTJLE-PFVHYTGSSA-N 1 1 433.552 2.671 1 0 IFAFMO C[N@@H+]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]1[C@@H](CO)[C@@H]2C(=O)NC1CCCC1 ZINC000095797401 563194521 /nfs/dbraw/zinc/19/45/21/563194521.db2.gz LKWCOTDHYCTJLE-PFVHYTGSSA-N 1 1 433.552 2.671 1 0 IFAFMO Cc1cc(C[NH+]2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@@H](C)C(=O)N2 ZINC000096274148 563197026 /nfs/dbraw/zinc/19/70/26/563197026.db2.gz ODABPGDGTYGIAU-KRWDZBQOSA-N 1 1 434.540 2.929 1 0 IFAFMO C[NH+]1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1 ZINC000004238359 536426602 /nfs/dbraw/zinc/42/66/02/536426602.db2.gz ILQRFJKSMSHYMW-UHFFFAOYSA-N 1 1 434.450 2.873 1 0 IFAFMO COc1ccc2c(c1)C[C@@H](C(=O)NCCC[NH+]1CCN(c3ccccc3F)CC1)CO2 ZINC000008610505 562958190 /nfs/dbraw/zinc/95/81/90/562958190.db2.gz MYDDKOVLWKFJKA-LJQANCHMSA-N 1 1 427.520 2.714 1 0 IFAFMO O=C(Cc1cscn1)N1CCOc2ccc(C[NH+]3CCN(c4ccccn4)CC3)cc2C1 ZINC000012047792 562980521 /nfs/dbraw/zinc/98/05/21/562980521.db2.gz UHKOSGDTGCBIRO-UHFFFAOYSA-N 1 1 449.580 2.824 1 0 IFAFMO COc1cc(OC)c(OC)cc1C[N@@H+]1CCC[C@H](n2cc(C(=O)N3CCCCC3)nn2)C1 ZINC000012079984 562980740 /nfs/dbraw/zinc/98/07/40/562980740.db2.gz YWOVTWYLSBKMDX-SFHVURJKSA-N 1 1 443.548 2.767 1 0 IFAFMO COc1cc(OC)c(OC)cc1C[N@H+]1CCC[C@H](n2cc(C(=O)N3CCCCC3)nn2)C1 ZINC000012079984 562980741 /nfs/dbraw/zinc/98/07/41/562980741.db2.gz YWOVTWYLSBKMDX-SFHVURJKSA-N 1 1 443.548 2.767 1 0 IFAFMO CCO[C@@H]1C[N@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522429 562991355 /nfs/dbraw/zinc/99/13/55/562991355.db2.gz KZGHUSUHKCLMBC-QFIPXVFZSA-N 1 1 430.549 2.626 1 0 IFAFMO CCO[C@@H]1C[N@@H+](CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522429 562991356 /nfs/dbraw/zinc/99/13/56/562991356.db2.gz KZGHUSUHKCLMBC-QFIPXVFZSA-N 1 1 430.549 2.626 1 0 IFAFMO O=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CC[NH2+]CC1 ZINC000013588911 562996107 /nfs/dbraw/zinc/99/61/07/562996107.db2.gz HBYPREBTROOPQE-UHFFFAOYSA-N 1 1 431.468 2.759 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2ccc(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612473 562998125 /nfs/dbraw/zinc/99/81/25/562998125.db2.gz NBWTZSVKJSJXTR-CQSZACIVSA-N 1 1 426.431 2.716 1 0 IFAFMO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2ccc(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612473 562998127 /nfs/dbraw/zinc/99/81/27/562998127.db2.gz NBWTZSVKJSJXTR-CQSZACIVSA-N 1 1 426.431 2.716 1 0 IFAFMO CC(=O)OC[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@@H+]2C ZINC000013779949 563006321 /nfs/dbraw/zinc/00/63/21/563006321.db2.gz QOGFFZMORKGDEQ-HZMVEIRTSA-N 1 1 443.281 2.862 1 0 IFAFMO OC[C@H]1COC[C@H](C[NH+]2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861691 563012806 /nfs/dbraw/zinc/01/28/06/563012806.db2.gz FISAHGXZGIYRLA-ROUUACIJSA-N 1 1 425.554 2.623 1 0 IFAFMO O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1N1CC[NH+](CCO)CC1)c1ccccc1 ZINC000019972564 563023351 /nfs/dbraw/zinc/02/33/51/563023351.db2.gz JQAJLVIVGYEBAG-ZEQRLZLVSA-N 1 1 437.565 2.524 3 0 IFAFMO O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1N1CC[NH+](CCO)CC1)c1ccccc1 ZINC000019972565 563023353 /nfs/dbraw/zinc/02/33/53/563023353.db2.gz JQAJLVIVGYEBAG-BJKOFHAPSA-N 1 1 437.565 2.524 3 0 IFAFMO CC[C@H](C(=O)NCCC[NH+]1CCN(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000022938963 563026715 /nfs/dbraw/zinc/02/67/15/563026715.db2.gz ASVLUQXSPOMHBT-GOSISDBHSA-N 1 1 441.601 2.624 3 0 IFAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)NC2CCCCC2)C1C(=O)OCC ZINC000025702481 563027496 /nfs/dbraw/zinc/02/74/96/563027496.db2.gz FOAZCGBJXSPHSO-WENBPLFZSA-N 1 1 436.505 2.712 1 0 IFAFMO C[S@](=O)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCC[NH+]2CCOCC2)n1 ZINC000026833142 563037245 /nfs/dbraw/zinc/03/72/45/563037245.db2.gz OAGKJAFFWNYRCK-SSEXGKCCSA-N 1 1 429.521 2.606 1 0 IFAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(-c1ccccc1F)c2=O ZINC000028639607 563060064 /nfs/dbraw/zinc/06/00/64/563060064.db2.gz MLQPVSUJRIRYPU-MRXNPFEDSA-N 1 1 438.503 2.812 1 0 IFAFMO O=C([C@@H]1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C[NH2+]1)N1CCSC1 ZINC000028889007 563068308 /nfs/dbraw/zinc/06/83/08/563068308.db2.gz ROHCNTYQICMVSY-GOTSBHOMSA-N 1 1 436.625 2.657 1 0 IFAFMO C[NH+]1CCN(C(=O)c2ccc3c(c2)C[C@H](C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1 ZINC000040412879 563101951 /nfs/dbraw/zinc/10/19/51/563101951.db2.gz BCRKOZGHEBYDJJ-FQEVSTJZSA-N 1 1 445.523 2.654 1 0 IFAFMO Cc1ccc(C[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040564145 563104577 /nfs/dbraw/zinc/10/45/77/563104577.db2.gz RDGBMHVGYQWFOU-HSZRJFAPSA-N 1 1 427.499 2.570 1 0 IFAFMO CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCC[NH+]1CCCC1 ZINC000040900554 563110915 /nfs/dbraw/zinc/11/09/15/563110915.db2.gz BIBIRYOMYMGACJ-UHFFFAOYSA-N 1 1 436.599 2.846 1 0 IFAFMO COc1ccccc1N1CC[NH+]([C@H](C)CN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040943351 563113633 /nfs/dbraw/zinc/11/36/33/563113633.db2.gz UCBWPLMMPGNDKQ-NLSFWIRASA-N 1 1 449.555 2.635 1 0 IFAFMO COc1cc(Cc2c[nH+]c(N)nc2N)cc(/C=C/C(=O)N2Cc3ccccc3C=N2)c1OC ZINC000043009190 563116365 /nfs/dbraw/zinc/11/63/65/563116365.db2.gz MBIDZIJEACDFQR-BQYQJAHWSA-N 1 1 444.495 2.639 1 0 IFAFMO N[C@H](C(=O)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 ZINC000043013393 563116638 /nfs/dbraw/zinc/11/66/38/563116638.db2.gz VQTDLKUNWPJQBR-UPVQGACJSA-N 1 1 435.524 2.603 1 0 IFAFMO O=C(NC[C@H]1C[N@H+](Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2 ZINC000045194410 563124181 /nfs/dbraw/zinc/12/41/81/563124181.db2.gz PDRCXKFTVOBUTH-IBGZPJMESA-N 1 1 427.501 2.629 1 0 IFAFMO O=C(NC[C@H]1C[N@@H+](Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2 ZINC000045194410 563124182 /nfs/dbraw/zinc/12/41/82/563124182.db2.gz PDRCXKFTVOBUTH-IBGZPJMESA-N 1 1 427.501 2.629 1 0 IFAFMO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3cccs3)CC2)c(F)c1 ZINC000045497655 563134519 /nfs/dbraw/zinc/13/45/19/563134519.db2.gz SXMRZWZYZNTAJW-KRWDZBQOSA-N 1 1 442.520 2.826 1 0 IFAFMO O=C(Cc1nc(-c2ccccc2)n[nH]1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000049035006 563136246 /nfs/dbraw/zinc/13/62/46/563136246.db2.gz HVYNHYHXIQXJLN-QFIPXVFZSA-N 1 1 442.523 2.914 1 0 IFAFMO Cc1cc([C@@H](OC[C@@H](O)C[NH2+]CCN)c2ccncc2)c2cc(Br)ccc2n1 ZINC000049048981 563136746 /nfs/dbraw/zinc/13/67/46/563136746.db2.gz IICUDTKHXAPGKE-UWJYYQICSA-N 1 1 445.361 2.716 1 0 IFAFMO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[N@@H+]1CC[C@H](O)C1)OCCO3 ZINC000058575726 563144861 /nfs/dbraw/zinc/14/48/61/563144861.db2.gz LNHJTRONCOCBKZ-INIZCTEOSA-N 1 1 441.487 2.916 1 0 IFAFMO CNC(=O)c1cnc(N2CC[N@@H+](C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066076686 563157579 /nfs/dbraw/zinc/15/75/79/563157579.db2.gz ZDFISBSKLYESAY-KRWDZBQOSA-N 1 1 442.995 2.665 1 0 IFAFMO CNC(=O)c1cnc(N2CC[N@H+](C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066076686 563157581 /nfs/dbraw/zinc/15/75/81/563157581.db2.gz ZDFISBSKLYESAY-KRWDZBQOSA-N 1 1 442.995 2.665 1 0 IFAFMO CNC(=O)c1cnc(N2CC[N@@H+](C3CCN(Cc4ccco4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066077166 563157685 /nfs/dbraw/zinc/15/76/85/563157685.db2.gz NRFRORKKKVFRAC-INIZCTEOSA-N 1 1 431.968 2.863 1 0 IFAFMO CNC(=O)c1cnc(N2CC[N@H+](C3CCN(Cc4ccco4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066077166 563157686 /nfs/dbraw/zinc/15/76/86/563157686.db2.gz NRFRORKKKVFRAC-INIZCTEOSA-N 1 1 431.968 2.863 1 0 IFAFMO COc1ccc(C(=O)C2CC[NH+]([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1 ZINC000084689072 563176076 /nfs/dbraw/zinc/17/60/76/563176076.db2.gz PXTWBDBXLYIQNL-WOJBJXKFSA-N 1 1 428.554 2.927 1 0 IFAFMO O=S(=O)(N[C@@H]1CCC[N@@H+](Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc21 ZINC000095568542 563183927 /nfs/dbraw/zinc/18/39/27/563183927.db2.gz ZWVACULNZPCZHE-HXUWFJFHSA-N 1 1 441.553 2.549 1 0 IFAFMO O=S(=O)(N[C@@H]1CCC[N@H+](Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc21 ZINC000095568542 563183928 /nfs/dbraw/zinc/18/39/28/563183928.db2.gz ZWVACULNZPCZHE-HXUWFJFHSA-N 1 1 441.553 2.549 1 0 IFAFMO