smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC(=O)N1CCC[C@@]2(CC[N@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 ZINC000003956114 562939951 /nfs/dbraw/zinc/93/99/51/562939951.db2.gz QJDMDYUXQFOAHE-SFHVURJKSA-N 1 1 438.412 4.185 1 0 IIAFMO COCC(=O)N1CCC[C@@]2(CC[N@@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 ZINC000003956114 562939952 /nfs/dbraw/zinc/93/99/52/562939952.db2.gz QJDMDYUXQFOAHE-SFHVURJKSA-N 1 1 438.412 4.185 1 0 IIAFMO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000008017528 562948866 /nfs/dbraw/zinc/94/88/66/562948866.db2.gz LNTNRHUSWAHDTG-JOCHJYFZSA-N 1 1 442.567 4.307 1 0 IIAFMO O=C(c1cn([C@@H]2CCC[N@@H+](Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 ZINC000012128878 562980907 /nfs/dbraw/zinc/98/09/07/562980907.db2.gz LKQWZDTUELJVIM-OAQYLSRUSA-N 1 1 431.540 4.144 1 0 IIAFMO COc1cccc(C(=O)NCCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c1 ZINC000013492657 562990693 /nfs/dbraw/zinc/99/06/93/562990693.db2.gz LNAUHJFPPUQFSP-UHFFFAOYSA-N 1 1 436.383 4.334 1 0 IIAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCOCCCc1ccccc1)ccc2O ZINC000013524329 562991484 /nfs/dbraw/zinc/99/14/84/562991484.db2.gz ZNUDZMATHLRVTB-UHFFFAOYSA-N 1 1 446.638 4.200 1 0 IIAFMO Cc1[nH+]ccn1-c1ccc(COc2cc(F)cc(C3(C(=O)N(C)C)CCOCC3)c2)cc1 ZINC000013559346 562993857 /nfs/dbraw/zinc/99/38/57/562993857.db2.gz IPCQBIDHAOVNPK-UHFFFAOYSA-N 1 1 437.515 4.035 1 0 IIAFMO COc1ccc(-c2nc(C(=O)N3CCC[N@H+](C)CC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735857 563002339 /nfs/dbraw/zinc/00/23/39/563002339.db2.gz ZVTLVUYLEZORCU-UHFFFAOYSA-N 1 1 437.565 4.272 1 0 IIAFMO COc1ccc(-c2nc(C(=O)N3CCC[N@@H+](C)CC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735857 563002340 /nfs/dbraw/zinc/00/23/40/563002340.db2.gz ZVTLVUYLEZORCU-UHFFFAOYSA-N 1 1 437.565 4.272 1 0 IIAFMO C[N@@H+](CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000013742420 563003379 /nfs/dbraw/zinc/00/33/79/563003379.db2.gz ZBLLEFQVHGEIDU-UHFFFAOYSA-N 1 1 447.604 4.107 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](Cc1ccc(Br)cc1)C2 ZINC000013980975 563014152 /nfs/dbraw/zinc/01/41/52/563014152.db2.gz URQINEVTSBSJOX-LEDOBFOHSA-N 1 1 442.353 4.183 1 0 IIAFMO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+]([C@@H](c4ccccc4)c4ccccn4)CC3)c12 ZINC000026506052 563032908 /nfs/dbraw/zinc/03/29/08/563032908.db2.gz NTZVFEGIQFJPHD-VWLOTQADSA-N 1 1 447.546 4.122 1 0 IIAFMO C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000028475388 563055727 /nfs/dbraw/zinc/05/57/27/563055727.db2.gz KECQCXBFPDGSOO-NRFANRHFSA-N 1 1 449.517 4.040 1 0 IIAFMO Nc1ccc(S(=O)(=O)n2cc([C@H]3CC[N@@H+](Cc4ccccc4)C3)c3ccccc32)cc1 ZINC000028526108 563056897 /nfs/dbraw/zinc/05/68/97/563056897.db2.gz WABXECNSEHBCHO-FQEVSTJZSA-N 1 1 431.561 4.450 1 0 IIAFMO C[N@H+]1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000028526591 563056993 /nfs/dbraw/zinc/05/69/93/563056993.db2.gz WHTNHGVUIQLFEJ-CQSZACIVSA-N 1 1 439.400 4.339 1 0 IIAFMO CC[N@@H+](CCCCOC(=O)c1ccc2c(c1)OCO2)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028765385 563063956 /nfs/dbraw/zinc/06/39/56/563063956.db2.gz YCHDTRCUVPRBMJ-NRFANRHFSA-N 1 1 425.525 4.240 1 0 IIAFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2 ZINC000029062538 563073727 /nfs/dbraw/zinc/07/37/27/563073727.db2.gz TWOKPTYSAQWXIV-UHFFFAOYSA-N 1 1 431.536 4.139 1 0 IIAFMO CCOC(=O)CCN1CC[NH+](CCO[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000029320974 563077812 /nfs/dbraw/zinc/07/78/12/563077812.db2.gz AFJWSUJZMSSOSI-XMMPIXPASA-N 1 1 430.976 4.017 1 0 IIAFMO CCOC(=O)CC[NH+]1CCN(CCO[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000029320974 563077813 /nfs/dbraw/zinc/07/78/13/563077813.db2.gz AFJWSUJZMSSOSI-XMMPIXPASA-N 1 1 430.976 4.017 1 0 IIAFMO Cc1[nH]nc2ccc(-c3nnc(NC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)s3)cc12 ZINC000034630766 563086463 /nfs/dbraw/zinc/08/64/63/563086463.db2.gz GGQSOEXSCZITMC-HNNXBMFYSA-N 1 1 432.475 4.391 1 0 IIAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000036248206 563092385 /nfs/dbraw/zinc/09/23/85/563092385.db2.gz PTXOOZZUDQZJHO-SFHVURJKSA-N 1 1 439.506 4.336 1 0 in-vitro IIAFMO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040368861 563099430 /nfs/dbraw/zinc/09/94/30/563099430.db2.gz NYZTYOCWQZDJNH-CVJCWKNESA-N 1 1 443.587 4.469 1 0 IIAFMO CC(=O)N[C@@H](c1ccccc1)[C@H]1CC[N@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040394349 563100365 /nfs/dbraw/zinc/10/03/65/563100365.db2.gz MKJHYFAQGOCSLS-OZXSUGGESA-N 1 1 433.596 4.107 1 0 IIAFMO CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC)C1=O ZINC000040511636 563104396 /nfs/dbraw/zinc/10/43/96/563104396.db2.gz OSBBUKIFSYWUNJ-SFTDATJTSA-N 1 1 434.989 4.495 1 0 IIAFMO O=C(Nc1cccc(CN2CCC[N@H+](Cc3ccc(O)cc3)CC2)c1)c1cccc(F)c1 ZINC000045187334 563122909 /nfs/dbraw/zinc/12/29/09/563122909.db2.gz BRKSCYIGPGDPRB-UHFFFAOYSA-N 1 1 433.527 4.492 1 0 IIAFMO O=C(Nc1cccc(C[N@H+]2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(F)c1 ZINC000045187334 563122910 /nfs/dbraw/zinc/12/29/10/563122910.db2.gz BRKSCYIGPGDPRB-UHFFFAOYSA-N 1 1 433.527 4.492 1 0 IIAFMO O=C(Nc1cccc(C[N@@H+]2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(F)c1 ZINC000045187334 563122911 /nfs/dbraw/zinc/12/29/11/563122911.db2.gz BRKSCYIGPGDPRB-UHFFFAOYSA-N 1 1 433.527 4.492 1 0 IIAFMO CC(C)c1ccc(OC[C@H](O)C[N@@H+](C)[C@@H](C)[C@H](O)c2ccccc2)c(Br)c1 ZINC000045190955 563123614 /nfs/dbraw/zinc/12/36/14/563123614.db2.gz KQTNLKHMCPUTIC-NBCNXNJRSA-N 1 1 436.390 4.366 1 0 IIAFMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1 ZINC000045301012 563129189 /nfs/dbraw/zinc/12/91/89/563129189.db2.gz AOOVQLHGLQHWGN-QHCPKHFHSA-N 1 1 436.600 4.438 1 0 IIAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4[nH]c5ccccc5c4F)CC3)c2c1 ZINC000045322381 563130447 /nfs/dbraw/zinc/13/04/47/563130447.db2.gz JNNZFLPGPNWQJO-VWLOTQADSA-N 1 1 448.542 4.151 1 0 IIAFMO Clc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCC[N@H+](C2CCC2)CC1 ZINC000058592322 563145601 /nfs/dbraw/zinc/14/56/01/563145601.db2.gz HIRXBKGMDOMISH-HSZRJFAPSA-N 1 1 436.991 4.024 1 0 IIAFMO CC[N@H+]1CCC[C@H](N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)C1 ZINC000073219337 563170473 /nfs/dbraw/zinc/17/04/73/563170473.db2.gz IQJWKDBLIXZGGV-IDISGSTGSA-N 1 1 446.570 4.395 1 0 IIAFMO CCN1CCC[C@H]([N@@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 ZINC000073219337 563170475 /nfs/dbraw/zinc/17/04/75/563170475.db2.gz IQJWKDBLIXZGGV-IDISGSTGSA-N 1 1 446.570 4.395 1 0 IIAFMO CCN1CCC[C@H]([N@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 ZINC000073219337 563170478 /nfs/dbraw/zinc/17/04/78/563170478.db2.gz IQJWKDBLIXZGGV-IDISGSTGSA-N 1 1 446.570 4.395 1 0 IIAFMO C[N@H+]1CCC[C@@H]1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095556574 563181577 /nfs/dbraw/zinc/18/15/77/563181577.db2.gz TYFNXKAGLYTLIQ-RHTHQAGFSA-N 1 1 425.529 4.125 1 0 IIAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1cc(-c2ccc(Cl)cc2)cnc1[C@@H]3O5 ZINC000013559696 562993950 /nfs/dbraw/zinc/99/39/50/562993950.db2.gz YMQBQNZSHDBDTL-IFKAHUTRSA-N 1 1 446.934 4.027 1 0 IIAFMO COCCOc1cccc(C[N@H+]2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 ZINC000019117132 563022394 /nfs/dbraw/zinc/02/23/94/563022394.db2.gz USOWJBGHEKSPOO-KRWDZBQOSA-N 1 1 434.462 4.071 1 0 IIAFMO Cn1c2ccc(CC[NH+]3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc2sc1=O ZINC000022445766 563025560 /nfs/dbraw/zinc/02/55/60/563025560.db2.gz NUAABSUTOZGFHF-UHFFFAOYSA-N 1 1 436.408 4.267 1 0 IIAFMO CN(C)CC[N@@H+](C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000022939071 563026693 /nfs/dbraw/zinc/02/66/93/563026693.db2.gz XUQZQMSJCQZBRO-QHCPKHFHSA-N 1 1 449.705 4.445 1 0 IIAFMO CN(CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC[NH+](C)C ZINC000022939071 563026694 /nfs/dbraw/zinc/02/66/94/563026694.db2.gz XUQZQMSJCQZBRO-QHCPKHFHSA-N 1 1 449.705 4.445 1 0 IIAFMO COc1ccc(Br)cc1-c1nc(CN[C@@H]2CC[N@@H+](Cc3ccccc3)C2)co1 ZINC000026167966 563029323 /nfs/dbraw/zinc/02/93/23/563029323.db2.gz NPLOIWFMUHLKNW-GOSISDBHSA-N 1 1 442.357 4.477 1 0 IIAFMO COc1ccc(Br)cc1-c1nc(C[NH2+][C@@H]2CCN(Cc3ccccc3)C2)co1 ZINC000026167966 563029324 /nfs/dbraw/zinc/02/93/24/563029324.db2.gz NPLOIWFMUHLKNW-GOSISDBHSA-N 1 1 442.357 4.477 1 0 IIAFMO C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000026383893 563031541 /nfs/dbraw/zinc/03/15/41/563031541.db2.gz NRYVVKQFWADNAT-IFMALSPDSA-N 1 1 448.563 4.088 1 0 IIAFMO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+]([C@@H](c4ccccc4)c4ccncc4)CC3)c12 ZINC000026506497 563033002 /nfs/dbraw/zinc/03/30/02/563033002.db2.gz NCLZFCSVWJXRJC-VWLOTQADSA-N 1 1 447.546 4.122 1 0 IIAFMO C[N@H+]1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000028524598 563056540 /nfs/dbraw/zinc/05/65/40/563056540.db2.gz WHTNHGVUIQLFEJ-AWEZNQCLSA-N 1 1 439.400 4.339 1 0 IIAFMO C[C@@H](Nc1cc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)[nH+]c(N)n1)c1ccc2ccccc2c1 ZINC000040394583 563100444 /nfs/dbraw/zinc/10/04/44/563100444.db2.gz JMYNJBLTMDPNKZ-VFNWGFHPSA-N 1 1 427.508 4.007 1 0 IIAFMO CCOc1ccc2[nH+]c(C)cc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1 ZINC000040974204 563115105 /nfs/dbraw/zinc/11/51/05/563115105.db2.gz ITDRBAZMQGDVDW-UHFFFAOYSA-N 1 1 435.509 4.276 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043120028 563118768 /nfs/dbraw/zinc/11/87/68/563118768.db2.gz SSHCPHXGSFGAOS-XMMPIXPASA-N 1 1 432.612 4.265 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2cccc3ncccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045254425 563127031 /nfs/dbraw/zinc/12/70/31/563127031.db2.gz MMWFSCPVPRCGOG-DEOSSOPVSA-N 1 1 444.623 4.332 1 0 IIAFMO C[C@H](O)[C@@H]1C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[N@@H+](C)Cc1ccc(Cl)cc1 ZINC000061924219 563149681 /nfs/dbraw/zinc/14/96/81/563149681.db2.gz PYXDDQSIFBRJLR-OBAATPRFSA-N 1 1 437.971 4.148 3 0 IIAFMO O[C@@H]1C[N@@H+](C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559929 563156113 /nfs/dbraw/zinc/15/61/13/563156113.db2.gz UVDMQAIODUGIPH-VJZLMVMKSA-N 1 1 431.532 4.271 1 0 IIAFMO O[C@@H]1C[N@H+](C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559929 563156115 /nfs/dbraw/zinc/15/61/15/563156115.db2.gz UVDMQAIODUGIPH-VJZLMVMKSA-N 1 1 431.532 4.271 1 0 IIAFMO C=Cc1ccccc1Cn1nc(C)c(C[N@H+](C)C[C@H](O)COc2ccc(OCC)cc2)c1C ZINC000072181700 563167317 /nfs/dbraw/zinc/16/73/17/563167317.db2.gz QNELBWWOJJNNKD-DEOSSOPVSA-N 1 1 449.595 4.462 1 0 IIAFMO CCC[N@H+](CCN1CCN(Cc2c[nH]c3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095575444 563185719 /nfs/dbraw/zinc/18/57/19/563185719.db2.gz UHRDDHPBSKWWGI-DEOSSOPVSA-N 1 1 446.639 4.261 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2c[nH]c3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095575444 563185720 /nfs/dbraw/zinc/18/57/20/563185720.db2.gz UHRDDHPBSKWWGI-DEOSSOPVSA-N 1 1 446.639 4.261 1 0 IIAFMO Cn1cc(-c2ccc(CN3c4ccccc4[C@]4(CC[N@H+](C5CCC5)C4)C3=O)c(F)c2)cn1 ZINC000095588837 563189454 /nfs/dbraw/zinc/18/94/54/563189454.db2.gz BQTIQOLOOCOXPC-AREMUKBSSA-N 1 1 430.527 4.269 1 0 IIAFMO COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)C[NH+](C)C)o2)ccc1-c1cnco1 ZINC000003594923 562936695 /nfs/dbraw/zinc/93/66/95/562936695.db2.gz PGIBPNJYIYEHKG-UHFFFAOYSA-N 1 1 447.495 4.273 1 0 IIAFMO CN(c1ccccc1)c1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CCCN(C)CC3)CC2)cc1 ZINC000011913380 562979754 /nfs/dbraw/zinc/97/97/54/562979754.db2.gz FNXCZOSXGTZKRR-AREMUKBSSA-N 1 1 446.639 4.221 1 0 IIAFMO COc1ccc(-c2n[nH]cc2[C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000012317037 562981154 /nfs/dbraw/zinc/98/11/54/562981154.db2.gz DOSPOODCDMFZJD-DDZLNHKNSA-N 1 1 442.563 4.332 3 0 IIAFMO Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013472201 562987848 /nfs/dbraw/zinc/98/78/48/562987848.db2.gz HELJBCMRZADMRA-CSZVXOJQSA-N 1 1 440.543 4.086 1 0 IIAFMO COc1cccc2c1C[C@]1(CCCC[N@H+]1CCCCNC(=O)c1ccc(F)cc1)CO2 ZINC000013759921 563004791 /nfs/dbraw/zinc/00/47/91/563004791.db2.gz ZEVJZQFRPPUZBU-RUZDIDTESA-N 1 1 426.532 4.204 1 0 IIAFMO CN1CC[NH+](CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 ZINC000022933821 563026462 /nfs/dbraw/zinc/02/64/62/563026462.db2.gz KAENRXVOSSXXKH-UHFFFAOYSA-N 1 1 445.398 4.235 1 0 IIAFMO COc1cc(C[C@H](C)[N@@H+](C)Cc2ccccc2)c(OC)cc1I ZINC000026016292 563028618 /nfs/dbraw/zinc/02/86/18/563028618.db2.gz VUTIOUDXJLIQDY-AWEZNQCLSA-N 1 1 425.310 4.371 1 0 IIAFMO CCN(CC)C(=S)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CC[N@H+](CC)C[C@@H]1C2 ZINC000026746435 563036457 /nfs/dbraw/zinc/03/64/57/563036457.db2.gz OKEJUUXCJQLBBK-UQBPGWFLSA-N 1 1 425.642 4.424 1 0 IIAFMO CC(C)C[NH+](CCCN1CCN(CCCNc2nc3ccccc3o2)CC1)CC(C)C ZINC000027210537 563040973 /nfs/dbraw/zinc/04/09/73/563040973.db2.gz CZLDVWVTVQYRRO-UHFFFAOYSA-N 1 1 429.653 4.252 1 0 IIAFMO Clc1ccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113184 563050938 /nfs/dbraw/zinc/05/09/38/563050938.db2.gz BEZADOVZHRCEFY-ZWKOTPCHSA-N 1 1 432.915 4.044 1 0 IIAFMO CCNC(=O)c1ccc(C(c2cnccn2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028372474 563053837 /nfs/dbraw/zinc/05/38/37/563053837.db2.gz GJWYONVIVIVPRK-ZRZAMGCNSA-N 1 1 428.536 4.448 1 0 IIAFMO C[N@@H+]1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125616 563074351 /nfs/dbraw/zinc/07/43/51/563074351.db2.gz ZNBNJCAWDLATQW-XZOQPEGZSA-N 1 1 434.559 4.127 1 0 IIAFMO C[N@H+]1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125616 563074353 /nfs/dbraw/zinc/07/43/53/563074353.db2.gz ZNBNJCAWDLATQW-XZOQPEGZSA-N 1 1 434.559 4.127 1 0 IIAFMO C[NH2+]Cc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 ZINC000029129271 563075416 /nfs/dbraw/zinc/07/54/16/563075416.db2.gz DGRXLTADUFHHBN-UHFFFAOYSA-N 1 1 425.598 4.231 1 0 IIAFMO Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)[N@H+]3C)cc1 ZINC000036177185 563091542 /nfs/dbraw/zinc/09/15/42/563091542.db2.gz JYVUVBBGJVSAKX-ZBHGBHFLSA-N 1 1 425.310 4.053 1 0 IIAFMO CN(C)CC[NH2+][C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804156 563087765 /nfs/dbraw/zinc/08/77/65/563087765.db2.gz QJBRFCROHHUSOP-SFHVURJKSA-N 1 1 447.423 4.233 1 0 IIAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccco3)c3ccccc32)CC1 ZINC000036089374 563090853 /nfs/dbraw/zinc/09/08/53/563090853.db2.gz KMKVUNHZQJHDJG-UHFFFAOYSA-N 1 1 435.915 4.055 1 0 IIAFMO Clc1ccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@H+]4Cc4ccccc4)C3)o2)cn1 ZINC000036338422 563092927 /nfs/dbraw/zinc/09/29/27/563092927.db2.gz BEZADOVZHRCEFY-ROUUACIJSA-N 1 1 432.915 4.044 1 0 IIAFMO CCCC[N@@H+](Cc1cccc(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040406627 563101307 /nfs/dbraw/zinc/10/13/07/563101307.db2.gz LFZSLJJHJDVWCW-QFIPXVFZSA-N 1 1 434.918 4.400 1 0 IIAFMO O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCC[NH+]2CCOCC2)c1 ZINC000040847626 563107696 /nfs/dbraw/zinc/10/76/96/563107696.db2.gz YELZGEFNOOXIBO-UHFFFAOYSA-N 1 1 439.434 4.330 1 0 IIAFMO COc1ccc(N)c([C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CCOc2ccccc2)c1 ZINC000040900199 563110903 /nfs/dbraw/zinc/11/09/03/563110903.db2.gz VJZFDRVFVFTTIM-AREMUKBSSA-N 1 1 434.536 4.321 1 0 IIAFMO CCCC[N@@H+](Cc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916143 563111355 /nfs/dbraw/zinc/11/13/55/563111355.db2.gz HTECLVGPBIKBCN-QFIPXVFZSA-N 1 1 434.918 4.400 1 0 IIAFMO O=c1cc(OCC[NH2+]Cc2ccccc2)cc2oc(-c3ccc4c(c3)OCCO4)cc(O)c1-2 ZINC000040937635 563113051 /nfs/dbraw/zinc/11/30/51/563113051.db2.gz DCHVUWAZPJZXGR-UHFFFAOYSA-N 1 1 445.471 4.105 1 0 IIAFMO O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCC[NH2+]Cc3ccccc3)cc(O)c12 ZINC000040937635 563113053 /nfs/dbraw/zinc/11/30/53/563113053.db2.gz DCHVUWAZPJZXGR-UHFFFAOYSA-N 1 1 445.471 4.105 1 0 IIAFMO OCC[NH+]1CCN(Cc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 ZINC000045202923 563125230 /nfs/dbraw/zinc/12/52/30/563125230.db2.gz KGSIRZKSSUNYLU-UHFFFAOYSA-N 1 1 430.527 4.146 1 0 IIAFMO O=C(Cc1cccc(Cl)c1)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045321781 563130314 /nfs/dbraw/zinc/13/03/14/563130314.db2.gz CFIOKEDHDZOKDR-NRFANRHFSA-N 1 1 446.982 4.304 1 0 IIAFMO CC(C)C[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NC3 ZINC000045349920 563132135 /nfs/dbraw/zinc/13/21/35/563132135.db2.gz IOBJMHIZVYPHEW-FQEVSTJZSA-N 1 1 435.543 4.445 1 0 IIAFMO COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000058534989 563144125 /nfs/dbraw/zinc/14/41/25/563144125.db2.gz NBXXGHGXGUQPJP-PLKRFOHOSA-N 1 1 431.576 4.382 1 0 IIAFMO O[C@H](CNC[C@]12CC[C@H](C1)[NH2+]C2)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180540 563166934 /nfs/dbraw/zinc/16/69/34/563166934.db2.gz GDWQUBHISBTRGK-MZKGEVEHSA-N 1 1 433.396 4.038 1 0 IIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 ZINC000095556685 563181552 /nfs/dbraw/zinc/18/15/52/563181552.db2.gz LFXUVASFWMONBG-OFNOZLENSA-N 1 1 443.519 4.264 1 0 IIAFMO COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@@H](O)C[C@@H]3CCC[C@H](C[C@H](O)CC2)[N@@H+]31 ZINC000085511838 291384017 /nfs/dbraw/zinc/38/40/17/291384017.db2.gz VGYYIDCLTXFNGW-SDPNRYTFSA-N 1 1 437.580 4.487 1 0 biogenic,in-vitro IIAFMO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000003960039 562940123 /nfs/dbraw/zinc/94/01/23/562940123.db2.gz GJFLZGCDXSDABO-FFIOMTCJSA-N 1 1 443.587 4.477 1 0 IIAFMO COc1ccc2cc(C[NH2+]Cc3ccccc3Cl)c(N3CCC[C@@H](CO)C3)nc2c1 ZINC000012047728 562980500 /nfs/dbraw/zinc/98/05/00/562980500.db2.gz QZKOKTKYEMKUPK-QGZVFWFLSA-N 1 1 425.960 4.395 1 0 IIAFMO C[NH+]1CCC(N2CCC(Oc3cccc(C(=O)NCCC4=CCCCC4)c3)CC2)CC1 ZINC000012471765 562982214 /nfs/dbraw/zinc/98/22/14/562982214.db2.gz HBDNBFDWROQTEG-UHFFFAOYSA-N 1 1 425.617 4.244 1 0 IIAFMO CCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OC)Cc1c2ccccc2n(C)c1[C@@H]3O5 ZINC000013492431 562990649 /nfs/dbraw/zinc/99/06/49/562990649.db2.gz VPXBATFOXJCXNF-NVSKSXHLSA-N 1 1 430.548 4.237 1 0 IIAFMO C[N@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1 ZINC000013862755 563013165 /nfs/dbraw/zinc/01/31/65/563013165.db2.gz ARQQAWGLHSVKJB-PKTZIBPZSA-N 1 1 442.003 4.092 1 0 IIAFMO O=C1OCCN1CCCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378148 563031251 /nfs/dbraw/zinc/03/12/51/563031251.db2.gz QXTIGKAEHWCSKP-LADGPHEKSA-N 1 1 441.522 4.001 1 0 IIAFMO COc1ccc2[nH]cc(C3=CC[N@@H+](CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)c2c1 ZINC000026498910 563032709 /nfs/dbraw/zinc/03/27/09/563032709.db2.gz SPGZQVBCFBJOGF-VWLOTQADSA-N 1 1 431.536 4.069 1 0 IIAFMO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+]([C@H](c4ccccc4)c4ccncc4)CC3)c12 ZINC000026506502 563033014 /nfs/dbraw/zinc/03/30/14/563033014.db2.gz NCLZFCSVWJXRJC-RUZDIDTESA-N 1 1 447.546 4.122 1 0 IIAFMO COC(=O)c1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@@H]1CCC[N@@H+](C)C1 ZINC000026577870 563033910 /nfs/dbraw/zinc/03/39/10/563033910.db2.gz BPVNZDNJFLYYPY-GOSISDBHSA-N 1 1 434.536 4.319 1 0 IIAFMO O=C1CCCN1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670828 563035398 /nfs/dbraw/zinc/03/53/98/563035398.db2.gz YWYGXPHDDJVFRM-UPVQGACJSA-N 1 1 441.978 4.296 1 0 IIAFMO O=C1CCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670828 563035399 /nfs/dbraw/zinc/03/53/99/563035399.db2.gz YWYGXPHDDJVFRM-UPVQGACJSA-N 1 1 441.978 4.296 1 0 IIAFMO C[C@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000027556885 563043806 /nfs/dbraw/zinc/04/38/06/563043806.db2.gz UUCPSPVEDZDFNM-FQEVSTJZSA-N 1 1 428.584 4.496 1 0 IIAFMO C[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000027556885 563043807 /nfs/dbraw/zinc/04/38/07/563043807.db2.gz UUCPSPVEDZDFNM-FQEVSTJZSA-N 1 1 428.584 4.496 1 0 IIAFMO CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC)C1=O ZINC000027733898 563046214 /nfs/dbraw/zinc/04/62/14/563046214.db2.gz OSBBUKIFSYWUNJ-LEWJYISDSA-N 1 1 434.989 4.495 1 0 IIAFMO O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000027901048 563048367 /nfs/dbraw/zinc/04/83/67/563048367.db2.gz IBDNNLHNJRDNAM-CQSZACIVSA-N 1 1 434.323 4.113 1 0 IIAFMO CN1CCN([C@@H](CN2CC[NH+](Cc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646088 563060826 /nfs/dbraw/zinc/06/08/26/563060826.db2.gz MQIVRDHELFCOQZ-NDEPHWFRSA-N 1 1 446.614 4.085 1 0 IIAFMO COc1ccc2nccc([C@@H]3CN([C@@H]4CC[N@@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892415 563068467 /nfs/dbraw/zinc/06/84/67/563068467.db2.gz INUSZQXXBJRUKZ-CLOONOSVSA-N 1 1 442.519 4.493 1 0 IIAFMO O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCC[N@H+]1CCCc1ccccc1 ZINC000029126066 563074589 /nfs/dbraw/zinc/07/45/89/563074589.db2.gz FEIITHZTAHBKBV-VXKWHMMOSA-N 1 1 431.536 4.099 1 0 IIAFMO Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCC[NH+]2CCOCC2)cc1 ZINC000038226045 563097104 /nfs/dbraw/zinc/09/71/04/563097104.db2.gz ADHCEOHLWFBYCU-UHFFFAOYSA-N 1 1 432.499 4.328 1 0 IIAFMO COCCCn1c2ccc(C[N@@H+](C)C3CCCCC3)cc2nc1NC(=O)c1ccno1 ZINC000040835107 563107130 /nfs/dbraw/zinc/10/71/30/563107130.db2.gz BWFHAYMCXKIPLB-UHFFFAOYSA-N 1 1 425.533 4.078 1 0 IIAFMO Cc1[nH]cc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH+]1 ZINC000040937212 563112927 /nfs/dbraw/zinc/11/29/27/563112927.db2.gz PNKHHDSSKRXTIC-UHFFFAOYSA-N 1 1 445.972 4.095 1 0 IIAFMO Cc1[nH]c(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)c[nH+]1 ZINC000040937212 563112930 /nfs/dbraw/zinc/11/29/30/563112930.db2.gz PNKHHDSSKRXTIC-UHFFFAOYSA-N 1 1 445.972 4.095 1 0 IIAFMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@H](C)COC[C@@H]3C)cc2)cc1 ZINC000043018661 563117016 /nfs/dbraw/zinc/11/70/16/563117016.db2.gz FLPWWXBAXVHEAF-NJYVYQBISA-N 1 1 442.625 4.178 1 0 IIAFMO CC(C)c1sc(N2CC[NH+](C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F ZINC000045188520 563123161 /nfs/dbraw/zinc/12/31/61/563123161.db2.gz CNMZIXJOGDMBQE-UHFFFAOYSA-N 1 1 430.471 4.429 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)CC1 ZINC000045189090 563123183 /nfs/dbraw/zinc/12/31/83/563123183.db2.gz DJGNDZKQFVELKR-UHFFFAOYSA-N 1 1 425.536 4.083 1 0 IIAFMO CC(C)CNc1nc(NCCC[N@H+]2CCCC[C@@H]2C)ncc1C(=O)NCc1ccccc1 ZINC000045321434 563130290 /nfs/dbraw/zinc/13/02/90/563130290.db2.gz KTCWYDMMEIBDJO-FQEVSTJZSA-N 1 1 438.620 4.151 1 0 IIAFMO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@H+](C3CC3)[C@@H]2c2ccc(Cl)cc2)CC1)C(=O)OC ZINC000058602775 563145785 /nfs/dbraw/zinc/14/57/85/563145785.db2.gz RRMBVPYTHPGHKL-ORYQWCPZSA-N 1 1 448.007 4.239 1 0 IIAFMO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@@H+](C3CC3)[C@@H]2c2ccc(Cl)cc2)CC1)C(=O)OC ZINC000058602775 563145786 /nfs/dbraw/zinc/14/57/86/563145786.db2.gz RRMBVPYTHPGHKL-ORYQWCPZSA-N 1 1 448.007 4.239 1 0 IIAFMO COc1cc(CCC[N@H+]2CCNC[C@H]2Cc2cccc3ccccc32)cc(OC)c1OC ZINC000061948904 563151733 /nfs/dbraw/zinc/15/17/33/563151733.db2.gz QGUUMPOMERPFCX-HSZRJFAPSA-N 1 1 434.580 4.315 3 0 IIAFMO COc1cc(CCCN2CC[NH2+]C[C@H]2Cc2cccc3ccccc32)cc(OC)c1OC ZINC000061948904 563151734 /nfs/dbraw/zinc/15/17/34/563151734.db2.gz QGUUMPOMERPFCX-HSZRJFAPSA-N 1 1 434.580 4.315 3 0 IIAFMO C[NH+]1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000066058898 563156900 /nfs/dbraw/zinc/15/69/00/563156900.db2.gz YXNWUIMVGAQDHL-UHFFFAOYSA-N 1 1 440.632 4.183 1 0 IIAFMO O[C@@H](CNC[C@]12CC[C@H](C1)[NH2+]C2)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180541 563166943 /nfs/dbraw/zinc/16/69/43/563166943.db2.gz GDWQUBHISBTRGK-PSZVPEGOSA-N 1 1 433.396 4.038 1 0 IIAFMO O[C@@H](CNC[C@]12CCC[C@H]1C[NH2+]C2)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182059 563167328 /nfs/dbraw/zinc/16/73/28/563167328.db2.gz VLOQWKOLWOGCDR-XGINMYPSSA-N 1 1 447.423 4.285 1 0 IIAFMO COc1ccccc1N1CC[NH+](C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000073273991 563171559 /nfs/dbraw/zinc/17/15/59/563171559.db2.gz NVQUZQNWBJQXMB-DEOSSOPVSA-N 1 1 430.548 4.134 1 0 IIAFMO O=C1NCCc2ccc(OCCC[N@@H+]3CCCN(c4cccc(Cl)c4Cl)CC3)cc21 ZINC000095557184 563181642 /nfs/dbraw/zinc/18/16/42/563181642.db2.gz IHIMEHQDIJSRNN-UHFFFAOYSA-N 1 1 448.394 4.261 1 0 IIAFMO O[C@@H](COc1ccc(Cl)cc1)C[NH+]1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095589858 563189834 /nfs/dbraw/zinc/18/98/34/563189834.db2.gz YJBMHZPKGPGZOZ-QGZVFWFLSA-N 1 1 429.775 4.204 1 0 IIAFMO CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(C[N@H+]4C[C@@H]5CC[C@H]4C5)cc3C2)nc1 ZINC000096174236 563196061 /nfs/dbraw/zinc/19/60/61/563196061.db2.gz WCJZMMHLPUMBPX-FGCOXFRFSA-N 1 1 433.596 4.484 1 0 IIAFMO O=C(NCc1ccccn1)c1ccc(OC2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1 ZINC000011664892 562978922 /nfs/dbraw/zinc/97/89/22/562978922.db2.gz DWSKKCADGUGTGQ-UHFFFAOYSA-N 1 1 437.490 4.333 3 0 IIAFMO O=c1n(CC[NH+]2CCC(=C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2 ZINC000013447913 562987153 /nfs/dbraw/zinc/98/71/53/562987153.db2.gz ULMLQQIXYMUQNH-UHFFFAOYSA-N 1 1 428.580 4.369 1 0 IIAFMO CC[C@H](C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCC3=O)n2C)CC1 ZINC000013449380 562987215 /nfs/dbraw/zinc/98/72/15/562987215.db2.gz CERMMWURJWEJSR-NRFANRHFSA-N 1 1 438.616 4.037 1 0 IIAFMO COc1ccc2c(c1)c(CC[N@@H+](C)Cc1ccccc1)cn2S(=O)(=O)c1ccc(N)cc1 ZINC000013553363 562992830 /nfs/dbraw/zinc/99/28/30/562992830.db2.gz BWHRVFMYBFRUSS-UHFFFAOYSA-N 1 1 449.576 4.144 1 0 IIAFMO O[C@@H](COc1cccc2[nH]ccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934120 563026453 /nfs/dbraw/zinc/02/64/53/563026453.db2.gz KVHWZNMVDRUPSD-XMMPIXPASA-N 1 1 441.575 4.315 1 0 IIAFMO O=C(CSC[C@H]1CCC[N@H+]2CCCC[C@@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026821910 563036963 /nfs/dbraw/zinc/03/69/63/563036963.db2.gz RHVNICICUIGDJK-XLIONFOSSA-N 1 1 436.581 4.310 1 0 IIAFMO CC[N@H+](CCNC(=O)c1cc(Cl)c(N)cc1OC)Cc1ccc(Cl)cc1Cl ZINC000028234403 563051930 /nfs/dbraw/zinc/05/19/30/563051930.db2.gz LKEYXNFOBHBOGQ-UHFFFAOYSA-N 1 1 430.763 4.490 1 0 IIAFMO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C[C@@H]2COc3ccc(Cl)cc3O2)CC1 ZINC000027897000 563048157 /nfs/dbraw/zinc/04/81/57/563048157.db2.gz NFJJJNQDZFIELJ-MRXNPFEDSA-N 1 1 434.323 4.113 1 0 IIAFMO CC[N@@H+](CCNC(=O)c1cc(Cl)c(N)cc1OC)Cc1ccc(Cl)cc1Cl ZINC000028234403 563051931 /nfs/dbraw/zinc/05/19/31/563051931.db2.gz LKEYXNFOBHBOGQ-UHFFFAOYSA-N 1 1 430.763 4.490 1 0 IIAFMO FC1(F)CCN(Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH]cn4)CC3)cc2)CC1 ZINC000028570210 563059002 /nfs/dbraw/zinc/05/90/02/563059002.db2.gz XDGUQVBQTIPEEA-UHFFFAOYSA-N 1 1 432.559 4.364 1 0 IIAFMO CC[N@@H+](CCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028766411 563064124 /nfs/dbraw/zinc/06/41/24/563064124.db2.gz BQVMKOAOFHPSKL-NRFANRHFSA-N 1 1 427.541 4.139 1 0 IIAFMO C[C@H]1CN(c2ccc3ccccc3n2)CC[N@H+]1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000034072867 563085461 /nfs/dbraw/zinc/08/54/61/563085461.db2.gz ZFBYBMSLWDHRKG-NRFANRHFSA-N 1 1 448.611 4.235 1 0 IIAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000036248215 563092359 /nfs/dbraw/zinc/09/23/59/563092359.db2.gz MFXLHBQIIUCFFZ-SFHVURJKSA-N 1 1 439.506 4.193 1 0 IIAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1 ZINC000040953488 563114285 /nfs/dbraw/zinc/11/42/85/563114285.db2.gz MDMOJYODKZQMGP-KRWDZBQOSA-N 1 1 446.526 4.077 1 0 IIAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 ZINC000040956992 563114827 /nfs/dbraw/zinc/11/48/27/563114827.db2.gz WGIUKIIJJIOZCA-AWEZNQCLSA-N 1 1 447.366 4.092 1 0 IIAFMO CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)C[N@H+]1C ZINC000042804510 563115750 /nfs/dbraw/zinc/11/57/50/563115750.db2.gz RITHKXDOKOLLCZ-PXRUYVGHSA-N 1 1 443.672 4.443 1 0 IIAFMO C[NH+]1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1 ZINC000045229558 563126014 /nfs/dbraw/zinc/12/60/14/563126014.db2.gz VAQFCHIVCFTIMH-UHFFFAOYSA-N 1 1 449.620 4.016 1 0 IIAFMO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@@H+](Cc3cccc4cc[nH]c43)C2)no1 ZINC000045301232 563129174 /nfs/dbraw/zinc/12/91/74/563129174.db2.gz YCMRXZHEXJUPNL-QFIPXVFZSA-N 1 1 441.535 4.354 1 0 IIAFMO Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)CN5CC[NH+](C)CC5)cc4)s3)nc21 ZINC000045302045 563129390 /nfs/dbraw/zinc/12/93/90/563129390.db2.gz SGCVYQBKTIOXTP-UHFFFAOYSA-N 1 1 445.592 4.453 1 0 IIAFMO CCC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000045354513 563132512 /nfs/dbraw/zinc/13/25/12/563132512.db2.gz LMUXZZKASYSVCQ-FQEVSTJZSA-N 1 1 435.543 4.241 1 0 IIAFMO CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl ZINC000058511989 563143769 /nfs/dbraw/zinc/14/37/69/563143769.db2.gz DOPXZUHPZHYPBJ-UHFFFAOYSA-N 1 1 431.964 4.235 1 0 IIAFMO O=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000058583232 563145260 /nfs/dbraw/zinc/14/52/60/563145260.db2.gz QQFUXASKPHTHSX-FQEVSTJZSA-N 1 1 438.531 4.468 1 0 IIAFMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C)COC[C@@H]3C)cc2)cc1 ZINC000058599125 563145690 /nfs/dbraw/zinc/14/56/90/563145690.db2.gz FLPWWXBAXVHEAF-HKBOAZHASA-N 1 1 442.625 4.178 1 0 IIAFMO CC[N@H+]1CC[C@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 ZINC000072176988 563165870 /nfs/dbraw/zinc/16/58/70/563165870.db2.gz WPYFDDYWFOATMX-HNNXBMFYSA-N 1 1 433.371 4.450 1 0 IIAFMO CCOc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 ZINC000072181555 563167232 /nfs/dbraw/zinc/16/72/32/563167232.db2.gz MPCVRVWGWONZFJ-QHCPKHFHSA-N 1 1 437.584 4.127 1 0 IIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095557002 563181669 /nfs/dbraw/zinc/18/16/69/563181669.db2.gz SPCVDRWAFFUROT-WBRURWICSA-N 1 1 425.529 4.125 3 0 IIAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)CC4CCCC4)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532602 291382161 /nfs/dbraw/zinc/38/21/61/291382161.db2.gz PJGKACRZQGZYGB-OJTMFAPJSA-N 1 1 443.584 4.410 1 0 biogenic,in-vitro IIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000004925624 562943765 /nfs/dbraw/zinc/94/37/65/562943765.db2.gz SPCVDRWAFFUROT-OJSPLJLUSA-N 1 1 425.529 4.125 3 0 IIAFMO O=C(c1nc2ccccn2c1C[N@H+]1CCC[C@@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000013636934 562998262 /nfs/dbraw/zinc/99/82/62/562998262.db2.gz NJQAHTFEALWHET-GOSISDBHSA-N 1 1 429.524 4.091 3 0 IIAFMO COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013756901 563004528 /nfs/dbraw/zinc/00/45/28/563004528.db2.gz NAIPHDYWZLQDLJ-GOSISDBHSA-N 1 1 441.959 4.092 1 0 IIAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)c3ccccc3[C@@H]2c2ccccc2)CC1 ZINC000013776800 563005905 /nfs/dbraw/zinc/00/59/05/563005905.db2.gz FKOSGXMANSILLW-SANMLTNESA-N 1 1 427.548 4.063 1 0 IIAFMO C[N@@H+]1CCC(=O)N([C@@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 ZINC000013830498 563011024 /nfs/dbraw/zinc/01/10/24/563011024.db2.gz QXFCDKZEEPMFAD-LJQANCHMSA-N 1 1 433.415 4.317 1 0 IIAFMO CC(=O)N1CCC2(CC1)[NH2+][C@@H](c1nc(-c3ccccc3)c[nH]1)Cc1c3ccccc3[nH]c12 ZINC000013863919 563013447 /nfs/dbraw/zinc/01/34/47/563013447.db2.gz FDZYHAWONRWZSX-JOCHJYFZSA-N 1 1 425.536 4.283 1 0 IIAFMO CCc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1 ZINC000021262850 563025175 /nfs/dbraw/zinc/02/51/75/563025175.db2.gz JXCCAJOTVRKEOI-UHFFFAOYSA-N 1 1 431.559 4.063 1 0 IIAFMO CCc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccccc5F)CC4)ncc3C2)cc1 ZINC000021262850 563025177 /nfs/dbraw/zinc/02/51/77/563025177.db2.gz JXCCAJOTVRKEOI-UHFFFAOYSA-N 1 1 431.559 4.063 1 0 IIAFMO CCN1CC[NH+](CCCNC(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 ZINC000022795246 563025733 /nfs/dbraw/zinc/02/57/33/563025733.db2.gz GFZJDXKOOLQNTM-UHFFFAOYSA-N 1 1 445.032 4.167 1 0 IIAFMO CCc1c(C)[nH]c2c1C(=O)C[C@H](C[NH+]1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2 ZINC000022925168 563025872 /nfs/dbraw/zinc/02/58/72/563025872.db2.gz NWIRMMHLUWBLSN-LJQANCHMSA-N 1 1 439.575 4.050 1 0 IIAFMO Cc1cc2c(cc1C)O[C@@H](C[NH+]1CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC1)CO2 ZINC000027893288 563048070 /nfs/dbraw/zinc/04/80/70/563048070.db2.gz QRMAGUDNMQLPTQ-SFHVURJKSA-N 1 1 427.932 4.077 1 0 IIAFMO CCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000028018920 563049951 /nfs/dbraw/zinc/04/99/51/563049951.db2.gz CMWRRNPRWLSKFN-CSZVXOJQSA-N 1 1 442.559 4.066 1 0 IIAFMO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 ZINC000028817456 563064678 /nfs/dbraw/zinc/06/46/78/563064678.db2.gz QCBFARBZOKXJLH-GOSISDBHSA-N 1 1 437.503 4.198 1 0 IIAFMO C[C@H]1CN(c2ccc3cc(F)ccc3c2)CC[N@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821523 563065367 /nfs/dbraw/zinc/06/53/67/563065367.db2.gz RRWISUYOSRHAFZ-QYBDOPJKSA-N 1 1 447.554 4.292 1 0 IIAFMO CCC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cccc(COC)c5[nH]4)c3c2)c1 ZINC000028950088 563069489 /nfs/dbraw/zinc/06/94/89/563069489.db2.gz ITLMSAKDJJHLOE-UHFFFAOYSA-N 1 1 427.512 4.209 1 0 IIAFMO CCC[NH2+]Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(cccc5COC)[nH]4)c3c2)c1 ZINC000028950088 563069491 /nfs/dbraw/zinc/06/94/91/563069491.db2.gz ITLMSAKDJJHLOE-UHFFFAOYSA-N 1 1 427.512 4.209 1 0 IIAFMO CC(C)[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841828 563088137 /nfs/dbraw/zinc/08/81/37/563088137.db2.gz FLYMLAQXBDNKOX-FQEVSTJZSA-N 1 1 435.543 4.240 1 0 IIAFMO CC(C)C[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841818 563088140 /nfs/dbraw/zinc/08/81/40/563088140.db2.gz GVRZRZLXJQOUEQ-NRFANRHFSA-N 1 1 449.570 4.487 1 0 IIAFMO C[N@@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1 ZINC000045188623 563123078 /nfs/dbraw/zinc/12/30/78/563123078.db2.gz YWKXMSNIQNOJPO-UHFFFAOYSA-N 1 1 434.515 4.279 1 0 IIAFMO Cc1cccc(C(=O)Nc2ccnc(N3CCC([N@@H+](C)Cc4cccc(O)c4)CC3)c2)c1 ZINC000045190218 563123439 /nfs/dbraw/zinc/12/34/39/563123439.db2.gz PECONGKJKFKUKM-UHFFFAOYSA-N 1 1 430.552 4.449 1 0 IIAFMO CC(C)c1sc(N2CC[NH+](C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1 ZINC000045194672 563124288 /nfs/dbraw/zinc/12/42/88/563124288.db2.gz SCEMCVGGPUWNLC-UHFFFAOYSA-N 1 1 441.428 4.298 1 0 IIAFMO COCCCn1c2ccc(C[N@@H+](C)C3CCCCC3)cc2nc1NC(=O)c1cccnc1 ZINC000045497110 563134550 /nfs/dbraw/zinc/13/45/50/563134550.db2.gz CWWLBEVLARYNOV-UHFFFAOYSA-N 1 1 435.572 4.485 1 0 IIAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3cccc(Cl)c3)C2)n1C ZINC000049032018 563135820 /nfs/dbraw/zinc/13/58/20/563135820.db2.gz LCSARSYDEHXRBQ-HRAATJIYSA-N 1 1 429.977 4.188 1 0 IIAFMO Clc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)c1 ZINC000058582836 563145168 /nfs/dbraw/zinc/14/51/68/563145168.db2.gz LQALSCMEAQLXJH-HSZRJFAPSA-N 1 1 436.991 4.024 1 0 IIAFMO CC(C)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058591388 563145502 /nfs/dbraw/zinc/14/55/02/563145502.db2.gz FVQLJCRDLNBHPQ-AREMUKBSSA-N 1 1 444.627 4.494 1 0 IIAFMO COc1cc(F)ccc1[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)[NH+]1CCCCCC1 ZINC000064303477 563152658 /nfs/dbraw/zinc/15/26/58/563152658.db2.gz WIXOLNPEGQOILP-HXUWFJFHSA-N 1 1 440.968 4.383 1 0 IIAFMO O[C@@H](CNC[C@@]12CCC[C@@H]1C[NH2+]C2)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181874 563167347 /nfs/dbraw/zinc/16/73/47/563167347.db2.gz VLOQWKOLWOGCDR-GFJSAUFNSA-N 1 1 447.423 4.285 1 0 IIAFMO O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084708995 563177124 /nfs/dbraw/zinc/17/71/24/563177124.db2.gz OPWYDQPIOWOAOA-HNNXBMFYSA-N 1 1 444.929 4.383 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095574129 563185221 /nfs/dbraw/zinc/18/52/21/563185221.db2.gz ZJEOOWHLNQLCFZ-RUZDIDTESA-N 1 1 446.639 4.261 1 0 IIAFMO Cc1c(OC2CC[NH+](C)CC2)ccc2cc(NC(=O)c3ccc(O)c(Cl)c3)c(=O)oc12 ZINC000095581927 563187789 /nfs/dbraw/zinc/18/77/89/563187789.db2.gz MJMLEEGAKMDXDY-UHFFFAOYSA-N 1 1 442.899 4.186 1 0 IIAFMO Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CC[NH+]1CCOCC1 ZINC000095921381 563195070 /nfs/dbraw/zinc/19/50/70/563195070.db2.gz ZVYCZICBBIUVHC-UHFFFAOYSA-N 1 1 430.552 4.426 1 0 in-vitro IIAFMO Cc1cc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 ZINC000096929265 563198597 /nfs/dbraw/zinc/19/85/97/563198597.db2.gz HOWBQLKTQUEXHG-GBXCKJPGSA-N 1 1 429.568 4.496 1 0 IIAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCc1cccc2ccccc21)CCC(=O)[C@@H]3O5 ZINC000013643639 562998599 /nfs/dbraw/zinc/99/85/99/562998599.db2.gz QCOHCCAYFMDVKX-HBMTYJCASA-N 1 1 441.527 4.123 1 0 IIAFMO COc1cccc(-c2nn(C)c3sc(C(=O)NCC[N@@H+](C)Cc4ccccc4)cc23)c1 ZINC000020233496 563024125 /nfs/dbraw/zinc/02/41/25/563024125.db2.gz FKDCGJVTCXHXQI-UHFFFAOYSA-N 1 1 434.565 4.172 1 0 IIAFMO C[NH+]1CCC(N2CCC(Oc3cccc(C(=O)NCCCC4CCCC4)c3)CC2)CC1 ZINC000020775819 563025129 /nfs/dbraw/zinc/02/51/29/563025129.db2.gz PBMPPEPAVRJFKY-UHFFFAOYSA-N 1 1 427.633 4.324 1 0 IIAFMO C[N@@H+](Cc1ccccc1)C1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026183323 563029723 /nfs/dbraw/zinc/02/97/23/563029723.db2.gz ZHPQQZJJWUOHFA-QFIPXVFZSA-N 1 1 446.574 4.226 1 0 IIAFMO O=C1OCCN1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669867 563035293 /nfs/dbraw/zinc/03/52/93/563035293.db2.gz IQYAQOBEDQHMKC-GMAHTHKFSA-N 1 1 443.950 4.126 1 0 IIAFMO Clc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113191 563050920 /nfs/dbraw/zinc/05/09/20/563050920.db2.gz BEZADOVZHRCEFY-QZTJIDSGSA-N 1 1 432.915 4.044 1 0 IIAFMO O=C(Nc1ccccc1OCCCO)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000034376363 563086183 /nfs/dbraw/zinc/08/61/83/563086183.db2.gz YYHNQEPJISUEBC-JOCHJYFZSA-N 1 1 437.515 4.136 1 0 IIAFMO Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)[N@H+]3C)cc1 ZINC000036177221 563091532 /nfs/dbraw/zinc/09/15/32/563091532.db2.gz JYVUVBBGJVSAKX-DCFBDISISA-N 1 1 425.310 4.053 1 0 IIAFMO CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040392802 563100008 /nfs/dbraw/zinc/10/00/08/563100008.db2.gz OPQRWGFIPADHTJ-IBGZPJMESA-N 1 1 432.952 4.206 1 0 IIAFMO C[N@H+]1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@@H]21 ZINC000040741537 563106134 /nfs/dbraw/zinc/10/61/34/563106134.db2.gz WOGXTMUXAKBBQQ-KMDXXIMOSA-N 1 1 426.513 4.395 1 0 IIAFMO CCCC[N@@H+](Cc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918683 563111870 /nfs/dbraw/zinc/11/18/70/563111870.db2.gz GMEAJZPKFAOBST-JOCHJYFZSA-N 1 1 434.918 4.400 1 0 IIAFMO O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(OCCC[NH+]2CCOCC2)c1 ZINC000043119894 563118748 /nfs/dbraw/zinc/11/87/48/563118748.db2.gz OSACQODIANQCRZ-UHFFFAOYSA-N 1 1 430.564 4.472 1 0 IIAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3c2cccc3F)CC1)NC(=O)c1ccc2ccccc2c1 ZINC000045505749 563134809 /nfs/dbraw/zinc/13/48/09/563134809.db2.gz YTIFTWQMOWHWAZ-KRWDZBQOSA-N 1 1 446.526 4.077 1 0 IIAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC)cc1 ZINC000049033935 563136010 /nfs/dbraw/zinc/13/60/10/563136010.db2.gz DOFLREFDMJXDCA-OZXSUGGESA-N 1 1 446.595 4.239 1 0 IIAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC)cc1 ZINC000049033935 563136011 /nfs/dbraw/zinc/13/60/11/563136011.db2.gz DOFLREFDMJXDCA-OZXSUGGESA-N 1 1 446.595 4.239 1 0 IIAFMO COc1cccc2c1O[C@@H](c1ccc(OCCC[N@H+]3CCC[C@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000056834555 563142669 /nfs/dbraw/zinc/14/26/69/563142669.db2.gz FWYZZPBECMKUCM-IEGUWTFLSA-N 1 1 445.581 4.244 1 0 IIAFMO CCC/C=C/c1cc2c(n1C)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058576419 563144871 /nfs/dbraw/zinc/14/48/71/563144871.db2.gz BXWAUTPVMVQUIZ-VILXQWKCSA-N 1 1 446.591 4.243 1 0 IIAFMO Cc1ccc2c(ccc3c2O[C@@H](C[N@@H+]2CCN(c4ccc5ccccc5n4)C[C@H]2C)CO3)n1 ZINC000058594510 563145694 /nfs/dbraw/zinc/14/56/94/563145694.db2.gz SZQOJBUUZPJIPU-CTNGQTDRSA-N 1 1 440.547 4.442 1 0 IIAFMO CSCC[C@@H](c1nnnn1C1CCCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072141140 563164579 /nfs/dbraw/zinc/16/45/79/563164579.db2.gz OCGVGPTYTOMPEO-HDFUYHJRSA-N 1 1 440.661 4.304 3 0 IIAFMO O[C@H](CNC[C@]12CCC[C@H]1C[NH2+]C2)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182058 563167306 /nfs/dbraw/zinc/16/73/06/563167306.db2.gz VLOQWKOLWOGCDR-JOKNJTHLSA-N 1 1 447.423 4.285 1 0 IIAFMO O[C@H](CNC[C@@]12CCC[C@@H]1C[NH2+]C2)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181873 563167309 /nfs/dbraw/zinc/16/73/09/563167309.db2.gz VLOQWKOLWOGCDR-FXHACXQTSA-N 1 1 447.423 4.285 1 0 IIAFMO O=C(C[N@@H+]1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1 ZINC000073222876 563170823 /nfs/dbraw/zinc/17/08/23/563170823.db2.gz SYDJFDHCVPRQIP-OAQYLSRUSA-N 1 1 434.559 4.416 1 0 IIAFMO Cn1c2ccccc2[nH+]c1Nc1ccc(Oc2nccnc2N2CCC(CO)CC2)cc1 ZINC000095558463 563181834 /nfs/dbraw/zinc/18/18/34/563181834.db2.gz INXUVXTYVWYKEQ-UHFFFAOYSA-N 1 1 430.512 4.108 1 0 IIAFMO Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095572270 563184768 /nfs/dbraw/zinc/18/47/68/563184768.db2.gz DDJRCGBKZGPQRF-IBGZPJMESA-N 1 1 443.906 4.267 1 0 IIAFMO O=C(C1CCCC1)N1CCCC[N@H+]2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 ZINC000095873186 563194775 /nfs/dbraw/zinc/19/47/75/563194775.db2.gz VCQGSBPJXFZGLC-KKUQBAQOSA-N 1 1 436.571 4.434 1 0 IIAFMO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@H+]4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 ZINC000095874182 563194788 /nfs/dbraw/zinc/19/47/88/563194788.db2.gz ZJACNHKRKAUMGK-GMQQYTKMSA-N 1 1 441.575 4.122 1 0 IIAFMO OC[C@H]1C[C@@H](O)CC[N@H+]1CCc1ccc(Nc2nc(-c3cccc(F)c3)cs2)cc1 ZINC000096273998 563196968 /nfs/dbraw/zinc/19/69/68/563196968.db2.gz GDGDNJKYJBXPAM-RTWAWAEBSA-N 1 1 427.545 4.053 1 0 IIAFMO C[C@H]1C[N@@H+](CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 ZINC000011911285 562979797 /nfs/dbraw/zinc/97/97/97/562979797.db2.gz ZOCMOUXRFBBTDE-DJJJIMSYSA-N 1 1 427.854 4.128 1 0 IIAFMO C[C@H]1C[N@H+](CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 ZINC000011911285 562979796 /nfs/dbraw/zinc/97/97/96/562979796.db2.gz ZOCMOUXRFBBTDE-DJJJIMSYSA-N 1 1 427.854 4.128 1 0 IIAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCSCCCOCCc1ccccc1)ccc2O ZINC000013524308 562991533 /nfs/dbraw/zinc/99/15/33/562991533.db2.gz XTGLQNNUNJICLC-UHFFFAOYSA-N 1 1 446.638 4.200 1 0 IIAFMO CNC(=O)Oc1cccc(C[N@@H+](C)CCCCCCCOc2ccc3c(c2)OCC3=O)c1 ZINC000013646423 562998754 /nfs/dbraw/zinc/99/87/54/562998754.db2.gz OGPXTGFJHPRGJU-UHFFFAOYSA-N 1 1 440.540 4.441 1 0 IIAFMO CCc1c(C)[nH]c2c1C(=O)C[C@@H](C[NH+]1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2 ZINC000022925173 563025764 /nfs/dbraw/zinc/02/57/64/563025764.db2.gz NWIRMMHLUWBLSN-IBGZPJMESA-N 1 1 439.575 4.050 1 0 IIAFMO CN(CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC[NH+](C)C ZINC000022939068 563026663 /nfs/dbraw/zinc/02/66/63/563026663.db2.gz XUQZQMSJCQZBRO-HSZRJFAPSA-N 1 1 449.705 4.445 1 0 IIAFMO COc1ccc(OCCC[N@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 ZINC000022930483 563026302 /nfs/dbraw/zinc/02/63/02/563026302.db2.gz FGVYGZGVHUQDFG-JOCHJYFZSA-N 1 1 440.584 4.004 1 0 IIAFMO CN(C)CC[N@@H+](C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000022939068 563026661 /nfs/dbraw/zinc/02/66/61/563026661.db2.gz XUQZQMSJCQZBRO-HSZRJFAPSA-N 1 1 449.705 4.445 1 0 IIAFMO O=C1CCCN1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940778 563026849 /nfs/dbraw/zinc/02/68/49/563026849.db2.gz YWYGXPHDDJVFRM-LADGPHEKSA-N 1 1 441.978 4.296 1 0 IIAFMO O=C1CCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940778 563026850 /nfs/dbraw/zinc/02/68/50/563026850.db2.gz YWYGXPHDDJVFRM-LADGPHEKSA-N 1 1 441.978 4.296 1 0 IIAFMO COc1cc2[nH+]c(NCCCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC ZINC000027630079 563044722 /nfs/dbraw/zinc/04/47/22/563044722.db2.gz PSDGKWLHFHUVBA-UHFFFAOYSA-N 1 1 441.532 4.005 1 0 IIAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027751014 563046786 /nfs/dbraw/zinc/04/67/86/563046786.db2.gz QSAXWKNSMSMNNH-NHCUHLMSSA-N 1 1 434.989 4.231 1 0 IIAFMO CC(=O)N1CC[C@H](C)c2cc(F)cc(CC[NH+]3CCN(c4noc5ccccc54)CC3)c21 ZINC000028528157 563057143 /nfs/dbraw/zinc/05/71/43/563057143.db2.gz DXQITHRANRYTGO-KRWDZBQOSA-N 1 1 436.531 4.192 1 0 IIAFMO C[C@@H]1CN(c2cccc3cc(F)ccc32)CC[N@H+]1CC[C@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821522 563065325 /nfs/dbraw/zinc/06/53/25/563065325.db2.gz BVWYBVKUPUODDY-WXTAPIANSA-N 1 1 447.554 4.292 1 0 IIAFMO Cn1cc(C[N@@H+](CCO)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc21 ZINC000029132986 563075884 /nfs/dbraw/zinc/07/58/84/563075884.db2.gz UXEFDLRMLZCVDQ-UHFFFAOYSA-N 1 1 428.536 4.007 1 0 IIAFMO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029308261 563077539 /nfs/dbraw/zinc/07/75/39/563077539.db2.gz VFUDBKCHSYKJLA-HSKFNCJTSA-N 1 1 446.664 4.483 1 0 IIAFMO O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc([C@H]2CN3CCSC3=[NH+]2)c1 ZINC000029394150 563079055 /nfs/dbraw/zinc/07/90/55/563079055.db2.gz HGGCETLUDIYCKT-MRXNPFEDSA-N 1 1 434.443 4.127 1 0 IIAFMO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035015262 563088789 /nfs/dbraw/zinc/08/87/89/563088789.db2.gz NWCWYTSDVFDXBH-XMMPIXPASA-N 1 1 445.607 4.101 1 0 IIAFMO CCC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000036248224 563092364 /nfs/dbraw/zinc/09/23/64/563092364.db2.gz JNVDPIPWLMZECZ-KRWDZBQOSA-N 1 1 427.495 4.193 1 0 in-vitro IIAFMO Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(C[N@@H+]3C[C@@H](C)N[C@@H](C)C3)cc2)on1 ZINC000040394314 563100359 /nfs/dbraw/zinc/10/03/59/563100359.db2.gz XDZZEIOBAUKKMP-OYRHEFFESA-N 1 1 446.595 4.033 1 0 IIAFMO Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(C[N@H+]3C[C@@H](C)N[C@@H](C)C3)cc2)on1 ZINC000040394314 563100360 /nfs/dbraw/zinc/10/03/60/563100360.db2.gz XDZZEIOBAUKKMP-OYRHEFFESA-N 1 1 446.595 4.033 1 0 IIAFMO C[N@@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934890 563112570 /nfs/dbraw/zinc/11/25/70/563112570.db2.gz ISEUXOPGKHVZKT-AZUAARDMSA-N 1 1 448.394 4.081 1 0 IIAFMO C[N@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934890 563112571 /nfs/dbraw/zinc/11/25/71/563112571.db2.gz ISEUXOPGKHVZKT-AZUAARDMSA-N 1 1 448.394 4.081 1 0 IIAFMO COc1cc(C(=O)c2c(N)sc3c2CC[N@H+](Cc2ccccc2)C3)cc(OC)c1OC ZINC000040975947 563115271 /nfs/dbraw/zinc/11/52/71/563115271.db2.gz QLKSUDPRDLFPJK-UHFFFAOYSA-N 1 1 438.549 4.145 1 0 IIAFMO COc1cc(C(=O)c2c(N)sc3c2CC[N@@H+](Cc2ccccc2)C3)cc(OC)c1OC ZINC000040975947 563115272 /nfs/dbraw/zinc/11/52/72/563115272.db2.gz QLKSUDPRDLFPJK-UHFFFAOYSA-N 1 1 438.549 4.145 1 0 IIAFMO CC(C)C[C@H](Nc1cc[nH+]c(NCC2CCCCC2)n1)C(=O)NCCOc1ccccc1 ZINC000045187331 563122924 /nfs/dbraw/zinc/12/29/24/563122924.db2.gz PXILRSPLZVCFOY-QFIPXVFZSA-N 1 1 439.604 4.491 1 0 IIAFMO CCC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000045354509 563132500 /nfs/dbraw/zinc/13/25/00/563132500.db2.gz LMUXZZKASYSVCQ-HXUWFJFHSA-N 1 1 435.543 4.241 1 0 IIAFMO Clc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)c1 ZINC000062225070 563152192 /nfs/dbraw/zinc/15/21/92/563152192.db2.gz LQALSCMEAQLXJH-QHCPKHFHSA-N 1 1 436.991 4.024 1 0 IIAFMO Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(C(F)(F)F)ccc2n1O ZINC000064415725 563152894 /nfs/dbraw/zinc/15/28/94/563152894.db2.gz FIGLCTKJXFIICF-UHFFFAOYSA-O 1 1 446.327 4.069 1 0 IIAFMO C[C@@H](COCC(=O)NCc1ccccc1)[C@H]1CC[C@@H](C)[C@@H](N(C)c2[nH+]cnc3[nH]ccc32)C1 ZINC000066251533 563160000 /nfs/dbraw/zinc/16/00/00/563160000.db2.gz FLFZRKGYFLLCKZ-SQVLJLFZSA-N 1 1 449.599 4.168 1 0 IIAFMO Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095571664 563184549 /nfs/dbraw/zinc/18/45/49/563184549.db2.gz XPQWWNLLWVLDBD-IBGZPJMESA-N 1 1 425.916 4.128 1 0 IIAFMO COc1cc2c(cc1OC)C[N@H+](Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2 ZINC000095592657 563190576 /nfs/dbraw/zinc/19/05/76/563190576.db2.gz XWMYZOKMVRXHDO-UHFFFAOYSA-N 1 1 435.549 4.084 1 0 IIAFMO COc1cc2c(cc1OC)C[N@@H+](Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2 ZINC000095592657 563190577 /nfs/dbraw/zinc/19/05/77/563190577.db2.gz XWMYZOKMVRXHDO-UHFFFAOYSA-N 1 1 435.549 4.084 1 0 IIAFMO NC(=O)c1ccc2c3c1CCC[C@]3(CCCC[N@@H+]1CC=C(c3ccccc3)CC1)C(=O)N2 ZINC000013473720 562988398 /nfs/dbraw/zinc/98/83/98/562988398.db2.gz IXXLKQZULGARNF-MHZLTWQESA-N 1 1 429.564 4.271 1 0 IIAFMO O=C(c1nc2ccccn2c1C[N@H+]1CCC[C@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000013636937 562998273 /nfs/dbraw/zinc/99/82/73/562998273.db2.gz NJQAHTFEALWHET-SFHVURJKSA-N 1 1 429.524 4.091 3 0 IIAFMO COc1ccc2c(c1)N1CC[N@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 ZINC000013643295 562998630 /nfs/dbraw/zinc/99/86/30/562998630.db2.gz FLDRISVQKHOVEE-VWLOTQADSA-N 1 1 443.591 4.495 1 0 IIAFMO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1 ZINC000013679976 563000900 /nfs/dbraw/zinc/00/09/00/563000900.db2.gz SXKJNRIJMAGHAV-AREMUKBSSA-N 1 1 431.624 4.137 1 0 IIAFMO COc1ccc(S(N)(=O)=O)cc1-c1ccc(C[N@H+]2CCCCC[C@@H]2c2ccccc2)[nH]1 ZINC000027552699 563043555 /nfs/dbraw/zinc/04/35/55/563043555.db2.gz GGKGOXNQDZREPO-HSZRJFAPSA-N 1 1 439.581 4.455 1 0 IIAFMO CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027722593 563045846 /nfs/dbraw/zinc/04/58/46/563045846.db2.gz WRRNZVCNTPHMGW-RPLLCQBOSA-N 1 1 440.587 4.183 1 0 IIAFMO CCNC(=O)c1ccc(C(c2cncnc2)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028391382 563054345 /nfs/dbraw/zinc/05/43/45/563054345.db2.gz RHQTZFHLUARZTD-PSWAGMNNSA-N 1 1 428.536 4.448 1 0 IIAFMO COc1cc2cc(-c3ccc(C[N@@H+](CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC ZINC000028710696 563062580 /nfs/dbraw/zinc/06/25/80/563062580.db2.gz VFAABMDLNHZKGL-UHFFFAOYSA-N 1 1 445.515 4.472 1 0 IIAFMO C[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCC[N@@H+]3CC[C@H](N(C)C)C3)cc2)cc1 ZINC000028761257 563063755 /nfs/dbraw/zinc/06/37/55/563063755.db2.gz AZDCRZSQRSOKCG-OFVILXPXSA-N 1 1 435.612 4.383 1 0 IIAFMO C[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCC[N@H+]3CC[C@H](N(C)C)C3)cc2)cc1 ZINC000028761257 563063757 /nfs/dbraw/zinc/06/37/57/563063757.db2.gz AZDCRZSQRSOKCG-OFVILXPXSA-N 1 1 435.612 4.383 1 0 IIAFMO CC[NH+](CC)CCC[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029467420 563080383 /nfs/dbraw/zinc/08/03/83/563080383.db2.gz ZFVKZZQPKVTHKF-FQEVSTJZSA-N 1 1 449.599 4.289 1 0 IIAFMO O=C1NCCc2ccc3c(c21)C[C@@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000034841823 563088179 /nfs/dbraw/zinc/08/81/79/563088179.db2.gz VJOZSFVCVHBZFS-OAQYLSRUSA-N 1 1 447.554 4.384 1 0 IIAFMO NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCC[N@@H+](CCc2ccc3c(c2)CCO3)C1 ZINC000035013285 563088765 /nfs/dbraw/zinc/08/87/65/563088765.db2.gz LNGBIKCCEMPBEN-SANMLTNESA-N 1 1 440.587 4.348 1 0 IIAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(C)(C)C)c3ccccc32)CC1 ZINC000036188194 563091881 /nfs/dbraw/zinc/09/18/81/563091881.db2.gz GONNTLWNUJNXFW-UHFFFAOYSA-N 1 1 425.964 4.195 1 0 IIAFMO Cc1cccc(C)c1C(=O)N1CCC([NH+]2CC(N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040892385 563110050 /nfs/dbraw/zinc/11/00/50/563110050.db2.gz BHFXEBKFOZSPDF-UHFFFAOYSA-N 1 1 445.607 4.031 1 0 IIAFMO O=S(=O)(NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1cccc2cccnc21 ZINC000040977403 563115521 /nfs/dbraw/zinc/11/55/21/563115521.db2.gz VJNPESMLEMTMIT-UHFFFAOYSA-N 1 1 426.929 4.217 1 0 IIAFMO O=C(Nc1ccc(OCCC[NH+]2CCOCC2)cc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000043059260 563117575 /nfs/dbraw/zinc/11/75/75/563117575.db2.gz MHYBNAYVNVIZDS-UHFFFAOYSA-N 1 1 439.434 4.330 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2nccc3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045260881 563127731 /nfs/dbraw/zinc/12/77/31/563127731.db2.gz LSHBKBMJDZRGEU-VWLOTQADSA-N 1 1 444.623 4.332 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 ZINC000045314605 563129762 /nfs/dbraw/zinc/12/97/62/563129762.db2.gz XYGLODQDPIYJPC-UHFFFAOYSA-N 1 1 443.526 4.222 1 0 IIAFMO O=C1NCc2ccc3c(c21)C[C@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000045335821 563131377 /nfs/dbraw/zinc/13/13/77/563131377.db2.gz KRRWQWFEECDVMT-FQEVSTJZSA-N 1 1 433.527 4.341 1 0 IIAFMO C[C@@H]1C[N@@H+](CC[C@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 ZINC000049114015 563138674 /nfs/dbraw/zinc/13/86/74/563138674.db2.gz CUMQLDOZEJSPSW-QRWLVFNGSA-N 1 1 428.529 4.403 1 0 IIAFMO COc1cccc2c1O[C@@H](c1ccc(OCCC[N@H+]3CCC[C@@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000058599342 563145701 /nfs/dbraw/zinc/14/57/01/563145701.db2.gz FWYZZPBECMKUCM-IUKKYPGJSA-N 1 1 445.581 4.244 1 0 IIAFMO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+]1CC(Oc2ccccc2O)C1 ZINC000073139038 563168821 /nfs/dbraw/zinc/16/88/21/563168821.db2.gz ICYDCFVNJUZBHP-UHFFFAOYSA-N 1 1 444.575 4.486 1 0 IIAFMO CC[N@H+]1CCC[C@@H](N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)C1 ZINC000073219340 563170409 /nfs/dbraw/zinc/17/04/09/563170409.db2.gz IQJWKDBLIXZGGV-ZBLYBZFDSA-N 1 1 446.570 4.395 1 0 IIAFMO CCN1CCC[C@@H]([N@@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 ZINC000073219340 563170410 /nfs/dbraw/zinc/17/04/10/563170410.db2.gz IQJWKDBLIXZGGV-ZBLYBZFDSA-N 1 1 446.570 4.395 1 0 IIAFMO CCN1CCC[C@@H]([N@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 ZINC000073219340 563170411 /nfs/dbraw/zinc/17/04/11/563170411.db2.gz IQJWKDBLIXZGGV-ZBLYBZFDSA-N 1 1 446.570 4.395 1 0 IIAFMO O=C(NCCc1ccccc1)[C@@H]1CC[C@]23CC[N@@H+](CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 ZINC000084617687 563174459 /nfs/dbraw/zinc/17/44/59/563174459.db2.gz GZXQLSMWBRUUDH-OFQAEJFBSA-N 1 1 444.619 4.447 1 0 IIAFMO COc1ccc(Br)cc1-c1nc(CN[C@H]2CC[N@@H+](Cc3ccccc3)C2)co1 ZINC000095552381 563180899 /nfs/dbraw/zinc/18/08/99/563180899.db2.gz NPLOIWFMUHLKNW-SFHVURJKSA-N 1 1 442.357 4.477 1 0 IIAFMO COc1ccc(Br)cc1-c1nc(C[NH2+][C@H]2CCN(Cc3ccccc3)C2)co1 ZINC000095552381 563180900 /nfs/dbraw/zinc/18/09/00/563180900.db2.gz NPLOIWFMUHLKNW-SFHVURJKSA-N 1 1 442.357 4.477 1 0 IIAFMO C[C@H]1CC[C@]2(C)[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085648660 291384811 /nfs/dbraw/zinc/38/48/11/291384811.db2.gz AZGPMTJYEKEBGD-QRSMZBNUSA-N 1 1 445.688 4.068 1 0 biogenic,in-vitro IIAFMO Cn1cc(C2=CC[N@@H+](CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000000595148 562918401 /nfs/dbraw/zinc/91/84/01/562918401.db2.gz HMBHJNCGAIXIKJ-RUZDIDTESA-N 1 1 433.527 4.210 1 0 IIAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCSCCCOCCCc1ccccc1)ccc2O ZINC000013524335 562991562 /nfs/dbraw/zinc/99/15/62/562991562.db2.gz OIMHIUBUTYREGL-UHFFFAOYSA-N 1 1 446.638 4.200 1 0 IIAFMO O=C1CC2(CCCC2)CC(=O)N1CCC[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000013560142 562994056 /nfs/dbraw/zinc/99/40/56/562994056.db2.gz SYPZJTHVWQUCJS-UHFFFAOYSA-N 1 1 438.399 4.215 1 0 IIAFMO O=C(Nc1nncs1)N[C@@H]1CCCC[C@H]1C[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000013613337 562998185 /nfs/dbraw/zinc/99/81/85/562998185.db2.gz NOJKOZWXECFWRZ-CMKODMSKSA-N 1 1 431.581 4.312 1 0 IIAFMO CCCCC(=O)N(C)Cc1ccc(C[NH+]2CCN(c3ccccc3OC(C)C)CC2)n1C ZINC000013743834 563003718 /nfs/dbraw/zinc/00/37/18/563003718.db2.gz IMUYDTCACMPZTB-UHFFFAOYSA-N 1 1 440.632 4.283 1 0 IIAFMO COc1cccc2c1C[C@@]1(CCCC[N@H+]1CCCCNC(=O)c1ccc(F)cc1)CO2 ZINC000013759922 563004883 /nfs/dbraw/zinc/00/48/83/563004883.db2.gz ZEVJZQFRPPUZBU-VWLOTQADSA-N 1 1 426.532 4.204 1 0 IIAFMO CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000013762972 563005462 /nfs/dbraw/zinc/00/54/62/563005462.db2.gz BTCOKWCUDKSNMX-NVSKSXHLSA-N 1 1 434.580 4.070 1 0 IIAFMO CN(Cc1ccccc1)C[C@@H]1CC[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794034 563007024 /nfs/dbraw/zinc/00/70/24/563007024.db2.gz FEUQZNJJBAXHIW-QFIPXVFZSA-N 1 1 428.584 4.135 1 0 IIAFMO CN(Cc1ccccc1)C[C@@H]1CC[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794034 563007025 /nfs/dbraw/zinc/00/70/25/563007025.db2.gz FEUQZNJJBAXHIW-QFIPXVFZSA-N 1 1 428.584 4.135 1 0 IIAFMO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cccc(C[NH+]2CCCC2)c1 ZINC000015942759 563019781 /nfs/dbraw/zinc/01/97/81/563019781.db2.gz CJSIGXJYADMRSM-UHFFFAOYSA-N 1 1 427.526 4.055 3 0 IIAFMO Cn1c2cc(NCCC[NH+]3CCOCC3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000021289560 563025302 /nfs/dbraw/zinc/02/53/02/563025302.db2.gz CYFCBAYGOYPBEA-UHFFFAOYSA-N 1 1 447.366 4.042 1 0 IIAFMO O=c1[nH]c2cc(Cl)ccc2n1C1CC[NH+](C[C@H]2COc3ccc(Cl)cc3O2)CC1 ZINC000027897007 563048161 /nfs/dbraw/zinc/04/81/61/563048161.db2.gz NFJJJNQDZFIELJ-INIZCTEOSA-N 1 1 434.323 4.113 1 0 IIAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCCCCc1cccs1)CC2 ZINC000028014380 563049893 /nfs/dbraw/zinc/04/98/93/563049893.db2.gz DUTUVRGBUKHGSU-UHFFFAOYSA-N 1 1 444.641 4.427 1 0 IIAFMO C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCC[N@@H+]3CC[C@H](N(C)C)C3)cc2)cc1 ZINC000028761253 563063814 /nfs/dbraw/zinc/06/38/14/563063814.db2.gz AZDCRZSQRSOKCG-BWKNWUBXSA-N 1 1 435.612 4.383 1 0 IIAFMO C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCC[N@H+]3CC[C@H](N(C)C)C3)cc2)cc1 ZINC000028761253 563063817 /nfs/dbraw/zinc/06/38/17/563063817.db2.gz AZDCRZSQRSOKCG-BWKNWUBXSA-N 1 1 435.612 4.383 1 0 IIAFMO Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)[N@H+]3C)cc1 ZINC000036177189 563091534 /nfs/dbraw/zinc/09/15/34/563091534.db2.gz JYVUVBBGJVSAKX-XTPVHCKMSA-N 1 1 425.310 4.053 1 0 IIAFMO CCCCN(Cc1cn2c(cccc2N2CC[NH+](C)CC2)n1)[C@H]1CCCc2cccnc21 ZINC000038239829 563097168 /nfs/dbraw/zinc/09/71/68/563097168.db2.gz SGMXLHJXSIULNM-QHCPKHFHSA-N 1 1 432.616 4.161 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)s3)c2)CC1 ZINC000045168494 563122599 /nfs/dbraw/zinc/12/25/99/563122599.db2.gz BPWZRHWXKKQCGH-UHFFFAOYSA-N 1 1 449.555 4.283 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)CC1 ZINC000045210469 563125262 /nfs/dbraw/zinc/12/52/62/563125262.db2.gz QYNRXFHSKRBAIW-UHFFFAOYSA-N 1 1 431.565 4.144 1 0 IIAFMO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CC[N@@H+](Cc3cccc4cc[nH]c43)C2)no1 ZINC000045301230 563129229 /nfs/dbraw/zinc/12/92/29/563129229.db2.gz YCMRXZHEXJUPNL-JOCHJYFZSA-N 1 1 441.535 4.354 1 0 IIAFMO CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC)C1=O ZINC000058522930 563143919 /nfs/dbraw/zinc/14/39/19/563143919.db2.gz OSBBUKIFSYWUNJ-RTWAWAEBSA-N 1 1 434.989 4.495 1 0 IIAFMO Cc1cc(/C=C2\C(=O)Nc3ncc(F)cc32)c2ccccc(OCCC[NH+]3CCOCC3)c1-2 ZINC000064539241 563154979 /nfs/dbraw/zinc/15/49/79/563154979.db2.gz BUDGSBIZCIHODS-HMAPJEAMSA-N 1 1 447.510 4.228 1 0 IIAFMO Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072139970 563164439 /nfs/dbraw/zinc/16/44/39/563164439.db2.gz YJOYEKYHKYONQI-FRHHVXPKSA-N 1 1 428.584 4.061 3 0 IIAFMO CC[N@H+]1CCCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181244 563167122 /nfs/dbraw/zinc/16/71/22/563167122.db2.gz ZJJBZMRNPYYBRV-HXUWFJFHSA-N 1 1 448.571 4.048 1 0 IIAFMO Fc1ccc(-c2cc3nc(-c4ccccc4)cc(NCCC[NH+]4CCOCC4)n3n2)cc1 ZINC000072183263 563167572 /nfs/dbraw/zinc/16/75/72/563167572.db2.gz ZLBWNGYTQJHXDJ-UHFFFAOYSA-N 1 1 431.515 4.337 1 0 IIAFMO COc1ccc(CC[N@@H+](C)Cc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000072183905 563167654 /nfs/dbraw/zinc/16/76/54/563167654.db2.gz UVTJCHYLTLHCFI-UHFFFAOYSA-N 1 1 442.512 4.059 1 0 IIAFMO CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CC[N@@H+](C)C1 ZINC000095585894 563189082 /nfs/dbraw/zinc/18/90/82/563189082.db2.gz LJQLCPYRTIQYAH-QFIPXVFZSA-N 1 1 449.555 4.222 1 0 IIAFMO COc1ccc2cc(C[NH2+]Cc3ccccc3Cl)c(N3CCC[C@H](CO)C3)nc2c1 ZINC000012047731 562980462 /nfs/dbraw/zinc/98/04/62/562980462.db2.gz QZKOKTKYEMKUPK-KRWDZBQOSA-N 1 1 425.960 4.395 1 0 IIAFMO O=C(c1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 ZINC000012128885 562980917 /nfs/dbraw/zinc/98/09/17/562980917.db2.gz LKQWZDTUELJVIM-NRFANRHFSA-N 1 1 431.540 4.144 1 0 IIAFMO O=C(NCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1ccc(C(F)(F)F)cc1 ZINC000013443435 562986675 /nfs/dbraw/zinc/98/66/75/562986675.db2.gz RXLWYJYMHAUYSI-NHCUHLMSSA-N 1 1 444.501 4.451 1 0 IIAFMO COc1cc2[nH]c(-c3ccc(C)c(N4CC[NH+](C)CC4)c3)cc(=O)c2cc1-c1cnco1 ZINC000013487599 562989421 /nfs/dbraw/zinc/98/94/21/562989421.db2.gz AWHJBWFPASUZFM-UHFFFAOYSA-N 1 1 430.508 4.331 1 0 IIAFMO c1[nH]c2ccc(-n3cnnc3)cc2c1CCCN1CCC([NH2+][C@@H]2CCc3ccccc32)CC1 ZINC000013802557 563007977 /nfs/dbraw/zinc/00/79/77/563007977.db2.gz MOYKUUSYBCKGFS-HHHXNRCGSA-N 1 1 440.595 4.423 1 0 IIAFMO CC(C)CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862660 563013095 /nfs/dbraw/zinc/01/30/95/563013095.db2.gz BEVXSLFDRXFERL-NVSKSXHLSA-N 1 1 430.548 4.209 1 0 IIAFMO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@H+](C)C[C@H]1Cc2ccccc2O1 ZINC000020907756 563025256 /nfs/dbraw/zinc/02/52/56/563025256.db2.gz AGDLWWNRAZSBRT-JOCHJYFZSA-N 1 1 440.547 4.042 3 0 IIAFMO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@@H+](C)C[C@H]1Cc2ccccc2O1 ZINC000020907756 563025257 /nfs/dbraw/zinc/02/52/57/563025257.db2.gz AGDLWWNRAZSBRT-JOCHJYFZSA-N 1 1 440.547 4.042 3 0 IIAFMO CN(Cc1ccccc1)[C@@H]1CC[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186723 563029834 /nfs/dbraw/zinc/02/98/34/563029834.db2.gz UDCHGILOZYGNHW-AZGAKELHSA-N 1 1 446.574 4.226 1 0 IIAFMO C[N@H+](Cc1ccccc1)[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186723 563029836 /nfs/dbraw/zinc/02/98/36/563029836.db2.gz UDCHGILOZYGNHW-AZGAKELHSA-N 1 1 446.574 4.226 1 0 IIAFMO C[N@@H+](Cc1ccccc1)[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186723 563029837 /nfs/dbraw/zinc/02/98/37/563029837.db2.gz UDCHGILOZYGNHW-AZGAKELHSA-N 1 1 446.574 4.226 1 0 IIAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1ccc(Cl)cc1F ZINC000028758891 563063572 /nfs/dbraw/zinc/06/35/72/563063572.db2.gz JNAHSSCHKKAPHI-UHFFFAOYSA-N 1 1 446.910 4.276 1 0 IIAFMO CC[N@@H+](CCCCOC(=O)c1ccc2c(c1)OCO2)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028765382 563064025 /nfs/dbraw/zinc/06/40/25/563064025.db2.gz YCHDTRCUVPRBMJ-OAQYLSRUSA-N 1 1 425.525 4.240 1 0 IIAFMO C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038705 563071773 /nfs/dbraw/zinc/07/17/73/563071773.db2.gz RGBCNCAGFIDBCR-IHLLOCCUSA-N 1 1 448.998 4.130 1 0 IIAFMO CC[NH+](CC)CCC[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029467423 563080395 /nfs/dbraw/zinc/08/03/95/563080395.db2.gz ZFVKZZQPKVTHKF-HXUWFJFHSA-N 1 1 449.599 4.289 1 0 IIAFMO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(N2CCN(C3CCCCC3)CC2)c1F ZINC000029555122 563082071 /nfs/dbraw/zinc/08/20/71/563082071.db2.gz YEYGQZHCFUOWLX-UHFFFAOYSA-N 1 1 429.515 4.199 1 0 IIAFMO CC[N@@H+](CCCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034479297 563086288 /nfs/dbraw/zinc/08/62/88/563086288.db2.gz NGERZXQKWVCCOB-KRWDZBQOSA-N 1 1 427.495 4.193 1 0 IIAFMO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C(C)C)c3ccccc3)C[C@@H]2C1 ZINC000035836957 563090082 /nfs/dbraw/zinc/09/00/82/563090082.db2.gz PDLFIKSNWUULEQ-GVAUOCQISA-N 1 1 447.623 4.211 1 0 IIAFMO COc1cccc2c1O[C@H](c1ccc(OCCC[N@H+]3CCC[C@@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000043010083 563116431 /nfs/dbraw/zinc/11/64/31/563116431.db2.gz FWYZZPBECMKUCM-BSRJHKFKSA-N 1 1 445.581 4.244 1 0 IIAFMO COc1ccccc1-c1ccc(CNC(=O)[C@H](CN2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000045202444 563125084 /nfs/dbraw/zinc/12/50/84/563125084.db2.gz OVGXCXMZCAUAOH-AREMUKBSSA-N 1 1 443.591 4.010 1 0 IIAFMO COc1cc2c(cc1OC)[C@H](Cc1ccccc1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000045498639 563134739 /nfs/dbraw/zinc/13/47/39/563134739.db2.gz WQVAQRAJJHVITJ-DEOSSOPVSA-N 1 1 430.548 4.162 1 0 IIAFMO COc1cc2c(cc1OC)[C@H](Cc1ccccc1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000045498639 563134740 /nfs/dbraw/zinc/13/47/40/563134740.db2.gz WQVAQRAJJHVITJ-DEOSSOPVSA-N 1 1 430.548 4.162 1 0 IIAFMO COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)[NH+]1CCCCCC1 ZINC000058534556 563144022 /nfs/dbraw/zinc/14/40/22/563144022.db2.gz WIXOLNPEGQOILP-FQEVSTJZSA-N 1 1 440.968 4.383 1 0 IIAFMO Oc1ccc(C[C@@H]2CNCC[N@@H+]2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000061711136 563147119 /nfs/dbraw/zinc/14/71/19/563147119.db2.gz QJGNPINIOGAPKM-GOSISDBHSA-N 1 1 432.408 4.489 3 0 IIAFMO Oc1ccc(C[C@@H]2CNCC[N@H+]2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000061711136 563147121 /nfs/dbraw/zinc/14/71/21/563147121.db2.gz QJGNPINIOGAPKM-GOSISDBHSA-N 1 1 432.408 4.489 3 0 IIAFMO CC1(C)OC(=O)C2(C(c3cccs3)=C(c3ccccc3)[NH2+]N2c2ccccc2)C(=O)O1 ZINC000064516438 563154209 /nfs/dbraw/zinc/15/42/09/563154209.db2.gz WAPKWLZZIHMBFE-IBGZPJMESA-N 1 1 432.501 4.331 1 0 IIAFMO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CC[N@H+]3CC2CC2)C1 ZINC000095559865 563182075 /nfs/dbraw/zinc/18/20/75/563182075.db2.gz RGBCNQQYTIOMTP-DODVEZHKSA-N 1 1 446.591 4.013 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095574130 563185278 /nfs/dbraw/zinc/18/52/78/563185278.db2.gz ZJEOOWHLNQLCFZ-VWLOTQADSA-N 1 1 446.639 4.261 1 0 IIAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)CCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532600 291382159 /nfs/dbraw/zinc/38/21/59/291382159.db2.gz MCABARJUVJPHBZ-IYJHGWSUSA-N 1 1 431.573 4.266 1 0 biogenic,in-vitro IIAFMO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000008582727 562949688 /nfs/dbraw/zinc/94/96/88/562949688.db2.gz IKQUGQLRBNSFLW-JOCHJYFZSA-N 1 1 436.560 4.405 3 0 IIAFMO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000008582727 562949689 /nfs/dbraw/zinc/94/96/89/562949689.db2.gz IKQUGQLRBNSFLW-JOCHJYFZSA-N 1 1 436.560 4.405 3 0 IIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn21 ZINC000009406515 562970160 /nfs/dbraw/zinc/97/01/60/562970160.db2.gz UGFKZZDZWMYROM-SFHVURJKSA-N 1 1 434.565 4.439 1 0 IIAFMO CN(c1ccccc1)c1ccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CCCN(C)CC3)CC2)cc1 ZINC000011913379 562979722 /nfs/dbraw/zinc/97/97/22/562979722.db2.gz FNXCZOSXGTZKRR-SANMLTNESA-N 1 1 446.639 4.221 1 0 IIAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1[nH]nc2ccccc21 ZINC000013492670 562990758 /nfs/dbraw/zinc/99/07/58/562990758.db2.gz UXCGLFHPAUUQAA-UHFFFAOYSA-N 1 1 446.382 4.202 1 0 IIAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCCC3=O)o2)CC1 ZINC000013743850 563003722 /nfs/dbraw/zinc/00/37/22/563003722.db2.gz ATCDHNZWZSXBNA-UHFFFAOYSA-N 1 1 425.573 4.292 1 0 IIAFMO C[N@H+]1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@@H]21 ZINC000027621332 563044519 /nfs/dbraw/zinc/04/45/19/563044519.db2.gz WOGXTMUXAKBBQQ-RBZQAINGSA-N 1 1 426.513 4.395 1 0 IIAFMO [NH3+][C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F ZINC000028387918 563054252 /nfs/dbraw/zinc/05/42/52/563054252.db2.gz SFUWVVFNMJUYKP-CLJLJLNGSA-N 1 1 445.582 4.041 1 0 IIAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C/C=C/I ZINC000028768130 563064240 /nfs/dbraw/zinc/06/42/40/563064240.db2.gz YYCOWMQMXNLRHZ-GOOGKZTPSA-N 1 1 425.310 4.053 1 0 IIAFMO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000035015264 563088853 /nfs/dbraw/zinc/08/88/53/563088853.db2.gz NWCWYTSDVFDXBH-DEOSSOPVSA-N 1 1 445.607 4.101 1 0 IIAFMO C[N@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177040 563091594 /nfs/dbraw/zinc/09/15/94/563091594.db2.gz YABFYZFAQGOUQI-MLNNCEHLSA-N 1 1 427.928 4.134 1 0 IIAFMO Cc1ccc2c(ccc3c2O[C@@H](C[N@H+]2CCCN(c4ccc5ccccc5n4)CC2)CO3)n1 ZINC000038561256 563098060 /nfs/dbraw/zinc/09/80/60/563098060.db2.gz KWZZWBAMWMYJDW-NRFANRHFSA-N 1 1 440.547 4.444 1 0 IIAFMO Cc1ccc2c(ccc3c2O[C@@H](C[N@@H+]2CCN(c4ccc5ccccc5n4)C[C@@H]2C)CO3)n1 ZINC000038561261 563098075 /nfs/dbraw/zinc/09/80/75/563098075.db2.gz SZQOJBUUZPJIPU-FPOVZHCZSA-N 1 1 440.547 4.442 1 0 IIAFMO Cc1cc(C[N@H+]2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O ZINC000045192570 563123819 /nfs/dbraw/zinc/12/38/19/563123819.db2.gz MBLQVNRNNONSHE-RUZDIDTESA-N 1 1 442.559 4.078 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 ZINC000045201236 563124681 /nfs/dbraw/zinc/12/46/81/563124681.db2.gz PVWPHPLIJBJUMC-UHFFFAOYSA-N 1 1 443.526 4.222 1 0 IIAFMO Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)CN5CC[NH+](C)CC5)c4)s3)nc21 ZINC000045230941 563126181 /nfs/dbraw/zinc/12/61/81/563126181.db2.gz UZJJCWUEXZKVLC-UHFFFAOYSA-N 1 1 445.592 4.453 1 0 IIAFMO CC(C)CNc1nc(NCCC[N@H+]2CCCC[C@H]2C)ncc1C(=O)NCc1ccccc1 ZINC000045321431 563130334 /nfs/dbraw/zinc/13/03/34/563130334.db2.gz KTCWYDMMEIBDJO-HXUWFJFHSA-N 1 1 438.620 4.151 1 0 IIAFMO Cc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)CN5CC[NH+](C)CC5)cc4)c3)nc21 ZINC000045336810 563131603 /nfs/dbraw/zinc/13/16/03/563131603.db2.gz HITLTDJQYSEWSU-UHFFFAOYSA-N 1 1 439.563 4.391 1 0 IIAFMO CCC[NH+](CCC)CCOc1cc(=O)c2c(O)cc(-c3ccc4c(c3)OCCO4)oc-2c1 ZINC000045497264 563134491 /nfs/dbraw/zinc/13/44/91/563134491.db2.gz YAMWAJWMQQOKKW-UHFFFAOYSA-N 1 1 439.508 4.438 1 0 IIAFMO CCC[NH+](CCC)CCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 ZINC000045497264 563134493 /nfs/dbraw/zinc/13/44/93/563134493.db2.gz YAMWAJWMQQOKKW-UHFFFAOYSA-N 1 1 439.508 4.438 1 0 IIAFMO CC[NH+]1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1 ZINC000049068062 563137474 /nfs/dbraw/zinc/13/74/74/563137474.db2.gz QKFHNOPORKWPCI-UHFFFAOYSA-N 1 1 433.808 4.430 1 0 IIAFMO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)N[C@@H](C)[C@H](C)[N@H+](C)CCC2 ZINC000072175712 563165506 /nfs/dbraw/zinc/16/55/06/563165506.db2.gz XXAWNLULHYRRBI-IRXDYDNUSA-N 1 1 436.600 4.107 1 0 IIAFMO COc1cc(C(=O)N(C/C=C/c2ccccc2)CC[C@H]2CCC[N@H+]2C)cc(OC)c1OC ZINC000084604845 563174266 /nfs/dbraw/zinc/17/42/66/563174266.db2.gz WQAJMCVGYHWLAI-QWDXWUACSA-N 1 1 438.568 4.352 1 0 IIAFMO O=C(c1cnc2ccccc2n1)N(CC[N@H+]1CC=C(c2ccccc2)CC1)c1ccccn1 ZINC000095555066 563181275 /nfs/dbraw/zinc/18/12/75/563181275.db2.gz SOVXXZTYMJJWTR-UHFFFAOYSA-N 1 1 435.531 4.461 1 0 IIAFMO O=C(c1cnc2ccccc2n1)N(CC[N@@H+]1CC=C(c2ccccc2)CC1)c1ccccn1 ZINC000095555066 563181276 /nfs/dbraw/zinc/18/12/76/563181276.db2.gz SOVXXZTYMJJWTR-UHFFFAOYSA-N 1 1 435.531 4.461 1 0 IIAFMO O=C1CCc2ccc(OCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 ZINC000095556391 563181566 /nfs/dbraw/zinc/18/15/66/563181566.db2.gz FZNVIOULNRQSFK-UHFFFAOYSA-N 1 1 434.367 4.469 1 0 IIAFMO CNc1cccc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000000581883 562918220 /nfs/dbraw/zinc/91/82/20/562918220.db2.gz NDYWHACDLHAKHK-UHFFFAOYSA-N 1 1 425.335 4.164 1 0 IIAFMO C[N@@H+](CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12 ZINC000000601172 562918615 /nfs/dbraw/zinc/91/86/15/562918615.db2.gz ZAQPOHRAWKETHB-UHFFFAOYSA-N 1 1 428.939 4.313 1 0 IIAFMO CN(Cc1ccccc1)[C@H]1CC[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F ZINC000001489002 562922326 /nfs/dbraw/zinc/92/23/26/562922326.db2.gz UDCHGILOZYGNHW-RSXGOPAZSA-N 1 1 446.574 4.226 1 0 IIAFMO C[N@H+](Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F ZINC000001489002 562922327 /nfs/dbraw/zinc/92/23/27/562922327.db2.gz UDCHGILOZYGNHW-RSXGOPAZSA-N 1 1 446.574 4.226 1 0 IIAFMO C[N@@H+](Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F ZINC000001489002 562922328 /nfs/dbraw/zinc/92/23/28/562922328.db2.gz UDCHGILOZYGNHW-RSXGOPAZSA-N 1 1 446.574 4.226 1 0 IIAFMO O=C1c2ccccc2C(=O)N1CCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000013534364 562992266 /nfs/dbraw/zinc/99/22/66/562992266.db2.gz SGVBRIHFEULKBC-UHFFFAOYSA-N 1 1 432.351 4.192 1 0 IIAFMO Nc1[nH]c2c([nH+]1)c(Br)c(Br)c(Br)c2Br ZINC000013585890 562995160 /nfs/dbraw/zinc/99/51/60/562995160.db2.gz WPQXWZSBYPCXKC-UHFFFAOYSA-N 1 1 448.738 4.195 1 0 IIAFMO C[N@@H+](CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758624 563004699 /nfs/dbraw/zinc/00/46/99/563004699.db2.gz GCRNKAUJTRHQHQ-UHFFFAOYSA-N 1 1 446.979 4.472 1 0 IIAFMO COc1cc2c(cc1NCC[NH+](C)C)nc(Nc1c(F)cccc1Cl)c1cncn12 ZINC000013860349 563012444 /nfs/dbraw/zinc/01/24/44/563012444.db2.gz OWCYOUGDIGYRQY-UHFFFAOYSA-N 1 1 428.899 4.401 1 0 IIAFMO CN(Cc1ccccc1)[C@H]1CC[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186728 563029883 /nfs/dbraw/zinc/02/98/83/563029883.db2.gz UDCHGILOZYGNHW-AHWVRZQESA-N 1 1 446.574 4.226 1 0 IIAFMO C[N@H+](Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186728 563029885 /nfs/dbraw/zinc/02/98/85/563029885.db2.gz UDCHGILOZYGNHW-AHWVRZQESA-N 1 1 446.574 4.226 1 0 IIAFMO C[N@@H+](Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186728 563029887 /nfs/dbraw/zinc/02/98/87/563029887.db2.gz UDCHGILOZYGNHW-AHWVRZQESA-N 1 1 446.574 4.226 1 0 IIAFMO CC(C)c1cc(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2 ZINC000026830168 563037134 /nfs/dbraw/zinc/03/71/34/563037134.db2.gz OYTOCCLQQYRRTO-UHFFFAOYSA-N 1 1 433.596 4.474 1 0 IIAFMO CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027738146 563046461 /nfs/dbraw/zinc/04/64/61/563046461.db2.gz MHBQXUPSZPCWGB-NZQKXSOJSA-N 1 1 428.532 4.191 1 0 IIAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)Cc1csc3ccccc13)CC2 ZINC000028011159 563049703 /nfs/dbraw/zinc/04/97/03/563049703.db2.gz KRXTXZZIQBGTHV-UHFFFAOYSA-N 1 1 438.593 4.368 1 0 IIAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccc(F)cc1 ZINC000028530556 563057567 /nfs/dbraw/zinc/05/75/67/563057567.db2.gz WVUZZGNQHVFNKJ-SRUWGHPBSA-N 1 1 441.934 4.326 1 0 IIAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccc(F)cc1 ZINC000028530556 563057568 /nfs/dbraw/zinc/05/75/68/563057568.db2.gz WVUZZGNQHVFNKJ-SRUWGHPBSA-N 1 1 441.934 4.326 1 0 IIAFMO COc1ccc2c(c1)CC[C@H]([N@@H+](C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766898 563064176 /nfs/dbraw/zinc/06/41/76/563064176.db2.gz MHUCODQRJMUVIL-NRFANRHFSA-N 1 1 427.541 4.139 1 0 IIAFMO O[C@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](CCCc2ccccc2)CC1 ZINC000034012149 563085243 /nfs/dbraw/zinc/08/52/43/563085243.db2.gz VOIDYPPBGZRJMW-DEOSSOPVSA-N 1 1 427.592 4.406 1 0 IIAFMO CC(C)C[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841817 563088150 /nfs/dbraw/zinc/08/81/50/563088150.db2.gz GVRZRZLXJQOUEQ-OAQYLSRUSA-N 1 1 449.570 4.487 1 0 IIAFMO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@H]2c2ccccc2)CC1 ZINC000040791386 563106788 /nfs/dbraw/zinc/10/67/88/563106788.db2.gz VFUDBKCHSYKJLA-PHWXZADTSA-N 1 1 446.664 4.483 1 0 IIAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 ZINC000040943529 563113666 /nfs/dbraw/zinc/11/36/66/563113666.db2.gz BAIWKWLUINJQMA-SFHVURJKSA-N 1 1 439.506 4.336 1 0 in-vitro IIAFMO CC(=O)Nc1ccc(C[C@@H]2[NH2+][C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 ZINC000040979509 563115558 /nfs/dbraw/zinc/11/55/58/563115558.db2.gz JIIHJUDJVZGBPD-LOSJGSFVSA-N 1 1 443.572 4.429 1 0 IIAFMO COc1ccc(Cn2c3ccccc3nc2N2CCC([N@@H+](C)CC3CCOCC3)CC2)cc1 ZINC000043066025 563117878 /nfs/dbraw/zinc/11/78/78/563117878.db2.gz TVKCCIBAUDHHBL-UHFFFAOYSA-N 1 1 448.611 4.420 1 0 IIAFMO O=C(Nc1ccc(F)c(OCCC[NH+]2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000043068783 563117993 /nfs/dbraw/zinc/11/79/93/563117993.db2.gz MIMKZWXNAZXTBL-UHFFFAOYSA-N 1 1 431.552 4.017 1 0 IIAFMO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5ccccc5o4)CC3)c2c1 ZINC000045187385 563122865 /nfs/dbraw/zinc/12/28/65/563122865.db2.gz CEULXHSCUGZVCK-VWLOTQADSA-N 1 1 431.536 4.277 1 0 IIAFMO CN1CCN(c2cc[nH+]c3ccc(NC(=O)Nc4ccccc4Br)cc32)CC1 ZINC000045230701 563126219 /nfs/dbraw/zinc/12/62/19/563126219.db2.gz GUBACUKULSGEKS-UHFFFAOYSA-N 1 1 440.345 4.393 1 0 IIAFMO Cc1c[nH+]cn1Cc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1 ZINC000045254916 563127158 /nfs/dbraw/zinc/12/71/58/563127158.db2.gz FFOLYRMRNGPYSP-UHFFFAOYSA-N 1 1 449.292 4.250 1 0 IIAFMO CCCC[N@@H+](CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709232 563177097 /nfs/dbraw/zinc/17/70/97/563177097.db2.gz LAYOVNOCFFRMRJ-DEOSSOPVSA-N 1 1 444.526 4.015 1 0 IIAFMO CCCCNC(=O)c1cc(NC(=O)C[NH+]2CCCCC2)ccc1Oc1ccc(OC)cc1 ZINC000084713421 563177756 /nfs/dbraw/zinc/17/77/56/563177756.db2.gz CSLHHWNUDKRWGM-UHFFFAOYSA-N 1 1 439.556 4.442 1 0 IIAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCCCc1cccs1)CC2 ZINC000001537168 562922548 /nfs/dbraw/zinc/92/25/48/562922548.db2.gz DGHQAFMJHUZTGE-UHFFFAOYSA-N 1 1 430.614 4.037 1 0 IIAFMO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[N@H+](C)C3CCCCC3)cc2c1 ZINC000008582726 562949685 /nfs/dbraw/zinc/94/96/85/562949685.db2.gz IKQUGQLRBNSFLW-QFIPXVFZSA-N 1 1 436.560 4.405 3 0 IIAFMO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)[N@@H+](C)C3CCCCC3)cc2c1 ZINC000008582726 562949686 /nfs/dbraw/zinc/94/96/86/562949686.db2.gz IKQUGQLRBNSFLW-QFIPXVFZSA-N 1 1 436.560 4.405 3 0 IIAFMO COCCNC(=O)c1ccc(OC2CC[NH+](Cc3ccc(F)c(F)c3)CC2)c(Cl)c1 ZINC000012439674 562982124 /nfs/dbraw/zinc/98/21/24/562982124.db2.gz NDVQELHLBFVILT-UHFFFAOYSA-N 1 1 438.902 4.038 1 0 IIAFMO C[N@H+]1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 ZINC000013607570 562997434 /nfs/dbraw/zinc/99/74/34/562997434.db2.gz IXFPVXLFUOYTCF-KRWDZBQOSA-N 1 1 448.386 4.368 1 0 IIAFMO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCN(c2cccc3ccccc32)CC1 ZINC000013813926 563009117 /nfs/dbraw/zinc/00/91/17/563009117.db2.gz DVPUYYGAHQBZEY-UHFFFAOYSA-N 1 1 439.943 4.063 1 0 IIAFMO CC[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CC[NH+]2CCOCC2)c2c1cccc2OC ZINC000013817371 563009549 /nfs/dbraw/zinc/00/95/49/563009549.db2.gz VUIXDNUFBGBORQ-JOCHJYFZSA-N 1 1 449.595 4.042 1 0 IIAFMO Cc1ccc(Sc2cncc3sc(C(=O)NCCC[NH+]4CCOCC4)cc32)cc1 ZINC000013862333 563013043 /nfs/dbraw/zinc/01/30/43/563013043.db2.gz BAMQIZHSONHTIY-UHFFFAOYSA-N 1 1 427.595 4.208 1 0 IIAFMO CCCCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862656 563013079 /nfs/dbraw/zinc/01/30/79/563013079.db2.gz YZUKMCNAQHMHIQ-NVSKSXHLSA-N 1 1 430.548 4.353 1 0 IIAFMO COc1ccc(OCCC[N@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 ZINC000022930486 563026337 /nfs/dbraw/zinc/02/63/37/563026337.db2.gz FGVYGZGVHUQDFG-QFIPXVFZSA-N 1 1 440.584 4.004 1 0 IIAFMO O=S1(=O)Nc2ccccc2N1C1CC[NH+](Cc2ccc(OCc3ccccc3)cc2)CC1 ZINC000028385919 563054138 /nfs/dbraw/zinc/05/41/38/563054138.db2.gz PTFUZJCEPJKGQQ-UHFFFAOYSA-N 1 1 449.576 4.407 1 0 IIAFMO CC(C)CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028522870 563056202 /nfs/dbraw/zinc/05/62/02/563056202.db2.gz BEVXSLFDRXFERL-ORZNUPDKSA-N 1 1 430.548 4.209 1 0 IIAFMO COc1ccc(C[NH+]2CCC(NC(=O)c3cc(Cl)cnc3NCC(C)C)CC2)cc1F ZINC000028525979 563056881 /nfs/dbraw/zinc/05/68/81/563056881.db2.gz NSEXQYXQGOAKST-UHFFFAOYSA-N 1 1 448.970 4.345 1 0 IIAFMO COCC[N@@H+](C)CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(C)=O ZINC000028827240 563066695 /nfs/dbraw/zinc/06/66/95/563066695.db2.gz HLNVHFJBICUAIR-DEOSSOPVSA-N 1 1 429.511 4.175 1 0 IIAFMO CCCNC(=O)c1cc2c(o1)c(OC)ccc2C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000028878045 563067765 /nfs/dbraw/zinc/06/77/65/563067765.db2.gz WLTYJVBUSNBYAD-UHFFFAOYSA-N 1 1 438.524 4.157 1 0 IIAFMO CCCNC(=O)c1cc2c(o1)c(OC)ccc2C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000028878045 563067766 /nfs/dbraw/zinc/06/77/66/563067766.db2.gz WLTYJVBUSNBYAD-UHFFFAOYSA-N 1 1 438.524 4.157 1 0 IIAFMO CCOC(=O)CCN1CC[NH+](CCO[C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000029320969 563077827 /nfs/dbraw/zinc/07/78/27/563077827.db2.gz AFJWSUJZMSSOSI-DEOSSOPVSA-N 1 1 430.976 4.017 1 0 IIAFMO CCOC(=O)CC[NH+]1CCN(CCO[C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000029320969 563077828 /nfs/dbraw/zinc/07/78/28/563077828.db2.gz AFJWSUJZMSSOSI-DEOSSOPVSA-N 1 1 430.976 4.017 1 0 IIAFMO COc1ccc(CNc2nc(NC3CCCC3)nc(NCc3ccc(OC)cc3)[nH+]2)cc1 ZINC000031909615 563083839 /nfs/dbraw/zinc/08/38/39/563083839.db2.gz HCHLTQUEAZUMOA-UHFFFAOYSA-N 1 1 434.544 4.468 1 0 IIAFMO Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)[N@H+]3C)cc1 ZINC000036177215 563091618 /nfs/dbraw/zinc/09/16/18/563091618.db2.gz JYVUVBBGJVSAKX-BTFBGSDSSA-N 1 1 425.310 4.053 1 0 IIAFMO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190524 563092011 /nfs/dbraw/zinc/09/20/11/563092011.db2.gz YURULKGWGZYSBI-SIKLNZKXSA-N 1 1 444.453 4.070 1 0 IIAFMO Clc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@H]4C3)o2)cn1 ZINC000036338423 563092939 /nfs/dbraw/zinc/09/29/39/563092939.db2.gz BEZADOVZHRCEFY-MSOLQXFVSA-N 1 1 432.915 4.044 1 0 IIAFMO CC(=O)N[C@H](c1ccccc1)[C@H]1CC[N@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040394348 563100377 /nfs/dbraw/zinc/10/03/77/563100377.db2.gz MKJHYFAQGOCSLS-JYFHCDHNSA-N 1 1 433.596 4.107 1 0 IIAFMO CCOC(=O)c1oc2c(c1C)C(=O)C[C@H](C[NH+]1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000040430934 563103514 /nfs/dbraw/zinc/10/35/14/563103514.db2.gz AKMIHZSKBZGYES-INIZCTEOSA-N 1 1 441.499 4.244 1 0 IIAFMO O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040878568 563109545 /nfs/dbraw/zinc/10/95/45/563109545.db2.gz NPBDUBFUHRFPDY-UHFFFAOYSA-N 1 1 445.331 4.114 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043017401 563116922 /nfs/dbraw/zinc/11/69/22/563116922.db2.gz RPRMJDRFAFJTHY-SANMLTNESA-N 1 1 446.639 4.261 1 0 IIAFMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1 ZINC000043022820 563117306 /nfs/dbraw/zinc/11/73/06/563117306.db2.gz ZYMJMWREXWNTOA-HXUWFJFHSA-N 1 1 435.593 4.254 1 0 IIAFMO CCCc1cc(Cc2c[nH+]c(N)nc2N)cc(CCC)c1OCCCCC(=O)OCC ZINC000045202993 563125139 /nfs/dbraw/zinc/12/51/39/563125139.db2.gz LAGJDWWZMLJGNP-UHFFFAOYSA-N 1 1 428.577 4.249 1 0 IIAFMO CC1(C)C[C@@]2(CCC[N@H+](C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1 ZINC000073137813 563168705 /nfs/dbraw/zinc/16/87/05/563168705.db2.gz DZKYSNWZKZCHOU-XMMPIXPASA-N 1 1 426.582 4.314 1 0 IIAFMO CS(=O)(=O)c1ccc(-c2[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000084739714 563178996 /nfs/dbraw/zinc/17/89/96/563178996.db2.gz CVTCSZACUVUSGL-SFHVURJKSA-N 1 1 448.548 4.286 1 0 IIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 ZINC000095556686 563181535 /nfs/dbraw/zinc/18/15/35/563181535.db2.gz LFXUVASFWMONBG-RANIVTSPSA-N 1 1 443.519 4.264 1 0 IIAFMO CCC[N@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095580059 563187219 /nfs/dbraw/zinc/18/72/19/563187219.db2.gz NKHABRQZQARSOA-VWLOTQADSA-N 1 1 446.639 4.261 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095580059 563187220 /nfs/dbraw/zinc/18/72/20/563187220.db2.gz NKHABRQZQARSOA-VWLOTQADSA-N 1 1 446.639 4.261 1 0 IIAFMO Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)c5cccnc5)CCCC[N@@H+]4[C@@H]3CO)cc2)c1 ZINC000095874178 563194747 /nfs/dbraw/zinc/19/47/47/563194747.db2.gz ZJACNHKRKAUMGK-OYUWMTPXSA-N 1 1 441.575 4.122 1 0 IIAFMO C=C1O[C@H]([C@H]2c3c(OC)c4c(c(C)c3CC[N@H+]2C)OCO4)c2ccc(OC)c(OC)c21 ZINC000033831491 291378020 /nfs/dbraw/zinc/37/80/20/291378020.db2.gz YHIGEHDHOQLBHS-CTNGQTDRSA-N 1 1 425.481 4.021 1 0 biogenic,in-vitro IIAFMO C=C1O[C@H]([C@H]2c3c(OC)c4c(c(C)c3CC[N@@H+]2C)OCO4)c2ccc(OC)c(OC)c21 ZINC000033831491 291378024 /nfs/dbraw/zinc/37/80/24/291378024.db2.gz YHIGEHDHOQLBHS-CTNGQTDRSA-N 1 1 425.481 4.021 1 0 biogenic,in-vitro IIAFMO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000008017532 562948871 /nfs/dbraw/zinc/94/88/71/562948871.db2.gz LNTNRHUSWAHDTG-QFIPXVFZSA-N 1 1 442.567 4.307 1 0 IIAFMO O=C(NCCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)C12CC3CC(CC(C3)C1)C2 ZINC000013443420 562986680 /nfs/dbraw/zinc/98/66/80/562986680.db2.gz SYGPRZVXACOFFG-NCNWNLKQSA-N 1 1 433.640 4.333 1 0 IIAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2occc21 ZINC000013559413 562993886 /nfs/dbraw/zinc/99/38/86/562993886.db2.gz AWWZYQVCCFNGQX-UHFFFAOYSA-N 1 1 434.496 4.229 1 0 IIAFMO CSc1ccccc1C(=O)[C@@H]1CCC[N@@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000013596446 562996649 /nfs/dbraw/zinc/99/66/49/562996649.db2.gz DFKCKOFQOFLWAQ-LJQANCHMSA-N 1 1 435.593 4.301 3 0 IIAFMO COc1ccc2c(c1)N1CC[N@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 ZINC000013643293 562998668 /nfs/dbraw/zinc/99/86/68/562998668.db2.gz FLDRISVQKHOVEE-RUZDIDTESA-N 1 1 443.591 4.495 1 0 IIAFMO C[C@H](NC[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1 ZINC000013794109 563007009 /nfs/dbraw/zinc/00/70/09/563007009.db2.gz YFFOJTGAWSVILK-UNMCSNQZSA-N 1 1 428.584 4.023 1 0 IIAFMO C[C@H](NC[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1 ZINC000013794109 563007010 /nfs/dbraw/zinc/00/70/10/563007010.db2.gz YFFOJTGAWSVILK-UNMCSNQZSA-N 1 1 428.584 4.023 1 0 IIAFMO C[N@H+]1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1 ZINC000013863680 563013373 /nfs/dbraw/zinc/01/33/73/563013373.db2.gz QHSKAAHDPBBIMT-UHFFFAOYSA-N 1 1 438.329 4.336 1 0 IIAFMO C[N@H+](CC(N)=O)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000026661489 563034940 /nfs/dbraw/zinc/03/49/40/563034940.db2.gz YVLZVIUUVUBKNC-QGZVFWFLSA-N 1 1 434.380 4.399 1 0 IIAFMO C[N@@H+](CC(N)=O)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000026661489 563034941 /nfs/dbraw/zinc/03/49/41/563034941.db2.gz YVLZVIUUVUBKNC-QGZVFWFLSA-N 1 1 434.380 4.399 1 0 IIAFMO CCCc1cc(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)cc2ccc(=O)[nH]c21 ZINC000026830037 563037194 /nfs/dbraw/zinc/03/71/94/563037194.db2.gz GKSJVMWSRUDZCI-UHFFFAOYSA-N 1 1 431.580 4.260 1 0 IIAFMO COc1cc(Nc2cc[nH+]cc2-c2nc(Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1 ZINC000028530145 563057463 /nfs/dbraw/zinc/05/74/63/563057463.db2.gz ANHPPYBQQRNPID-UHFFFAOYSA-N 1 1 446.467 4.142 1 0 IIAFMO CC[N@H+]1CCC[C@@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029568256 563082814 /nfs/dbraw/zinc/08/28/14/563082814.db2.gz PWUCKHFRYSYFNL-SSDOTTSWSA-N 1 1 442.005 4.421 1 0 IIAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801030 563087329 /nfs/dbraw/zinc/08/73/29/563087329.db2.gz MFXLHBQIIUCFFZ-GOSISDBHSA-N 1 1 439.506 4.193 1 0 IIAFMO C[NH+]1CCN(c2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1 ZINC000035879685 563090294 /nfs/dbraw/zinc/09/02/94/563090294.db2.gz NODKNHCIBSCIEL-UHFFFAOYSA-N 1 1 440.910 4.391 1 0 IIAFMO CCCC[N@@H+](Cc1cccc(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040406624 563101370 /nfs/dbraw/zinc/10/13/70/563101370.db2.gz LFZSLJJHJDVWCW-JOCHJYFZSA-N 1 1 434.918 4.400 1 0 IIAFMO CCCC[N@@H+](Cc1ccc(CC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918612 563111877 /nfs/dbraw/zinc/11/18/77/563111877.db2.gz DMOLXTDVULATNN-DEOSSOPVSA-N 1 1 428.527 4.309 1 0 IIAFMO C[NH+]1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc2)CC1 ZINC000045193046 563123963 /nfs/dbraw/zinc/12/39/63/563123963.db2.gz OUQSYPCQGAIRNA-UHFFFAOYSA-N 1 1 449.620 4.016 1 0 IIAFMO Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)[nH]c21 ZINC000045193898 563124099 /nfs/dbraw/zinc/12/40/99/563124099.db2.gz KZRDUWSLKBWMRS-UHFFFAOYSA-N 1 1 439.563 4.391 1 0 IIAFMO Cc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)CN5CC[NH+](C)CC5)c4)c3)nc21 ZINC000045193898 563124100 /nfs/dbraw/zinc/12/41/00/563124100.db2.gz KZRDUWSLKBWMRS-UHFFFAOYSA-N 1 1 439.563 4.391 1 0 IIAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000058634968 563145907 /nfs/dbraw/zinc/14/59/07/563145907.db2.gz QSAXWKNSMSMNNH-RTWAWAEBSA-N 1 1 434.989 4.231 1 0 IIAFMO CC(C)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000062225083 563152207 /nfs/dbraw/zinc/15/22/07/563152207.db2.gz FVQLJCRDLNBHPQ-SANMLTNESA-N 1 1 444.627 4.494 1 0 IIAFMO S=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)N1CCN(c2ccccc2)CC1 ZINC000064453413 563153478 /nfs/dbraw/zinc/15/34/78/563153478.db2.gz MJRYFURJPUSINK-UHFFFAOYSA-N 1 1 440.016 4.387 1 0 IIAFMO Oc1ccc2c(c1)[C@]13CC[N@H+](CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 ZINC000064528230 563154759 /nfs/dbraw/zinc/15/47/59/563154759.db2.gz XTQJMKKUNXFEFW-JCYYIGJDSA-N 1 1 426.560 4.139 1 0 IIAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000072119860 563163798 /nfs/dbraw/zinc/16/37/98/563163798.db2.gz ONGBMNKFMKQBLC-AWEZNQCLSA-N 1 1 447.366 4.092 1 0 IIAFMO Clc1ccc(OCc2noc(C[C@H]3CC[N@@H+](CCOCc4ccccc4)C3)n2)cc1 ZINC000084740331 563178983 /nfs/dbraw/zinc/17/89/83/563178983.db2.gz AYUAXSWLGLROIF-LJQANCHMSA-N 1 1 427.932 4.383 1 0 IIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 ZINC000095557584 563181724 /nfs/dbraw/zinc/18/17/24/563181724.db2.gz SNWYWCATTRKMFA-UMUMUWHJSA-N 1 1 425.529 4.125 1 0 IIAFMO CCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@@H]3O5 ZINC000003991148 562940493 /nfs/dbraw/zinc/94/04/93/562940493.db2.gz SFSHJEFDHGWFLD-HBMTYJCASA-N 1 1 447.575 4.183 1 0 IIAFMO Cc1[nH+]ccn1-c1ccc(COc2cc(F)cc(C3([S@](C)=O)CCOCC3)c2)cc1 ZINC000013559340 562993925 /nfs/dbraw/zinc/99/39/25/562993925.db2.gz FPDSXNHWRBTRHB-SSEXGKCCSA-N 1 1 428.529 4.283 1 0 IIAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643282 562998485 /nfs/dbraw/zinc/99/84/85/562998485.db2.gz DZPKRGYYFQWIFE-XMMPIXPASA-N 1 1 443.591 4.495 1 0 IIAFMO CN(CC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc21 ZINC000013737882 563002628 /nfs/dbraw/zinc/00/26/28/563002628.db2.gz UCKJTPKYDOVULT-UHFFFAOYSA-N 1 1 425.529 4.102 1 0 IIAFMO COCCOc1cccc(C[N@H+]2CC[C@@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 ZINC000019117129 563022332 /nfs/dbraw/zinc/02/23/32/563022332.db2.gz USOWJBGHEKSPOO-QGZVFWFLSA-N 1 1 434.462 4.071 1 0 IIAFMO Cn1c2ccc(CC[NH+]3CCN(Cc4ccc(Cl)cc4Cl)CC3)cc2sc1=O ZINC000022445761 563025655 /nfs/dbraw/zinc/02/56/55/563025655.db2.gz IVPBWXCQFBOUNC-UHFFFAOYSA-N 1 1 436.408 4.267 1 0 IIAFMO O=C(CSC[C@@H]1CCC[N@H+]2CCCC[C@@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026821905 563036917 /nfs/dbraw/zinc/03/69/17/563036917.db2.gz RHVNICICUIGDJK-PXNSSMCTSA-N 1 1 436.581 4.310 1 0 IIAFMO CCC(=O)Nc1ccc(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)c(Cl)c1 ZINC000026825485 563036996 /nfs/dbraw/zinc/03/69/96/563036996.db2.gz QEZPLFDSUIFNII-UHFFFAOYSA-N 1 1 427.976 4.468 1 0 IIAFMO O=C(CSc1nc2ccccc2s1)NC[C@@H]1CCC[N@@H+](CCc2ccccc2)C1 ZINC000028236264 563052011 /nfs/dbraw/zinc/05/20/11/563052011.db2.gz ZAZBLOZABONPKQ-IBGZPJMESA-N 1 1 425.623 4.459 1 0 IIAFMO CC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cccc(COC)c5[nH]4)c3c2)c1C ZINC000028950101 563069550 /nfs/dbraw/zinc/06/95/50/563069550.db2.gz CPKRSUOVRJCBQP-UHFFFAOYSA-N 1 1 427.512 4.128 1 0 IIAFMO CC[NH2+]Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(cccc5COC)[nH]4)c3c2)c1C ZINC000028950101 563069551 /nfs/dbraw/zinc/06/95/51/563069551.db2.gz CPKRSUOVRJCBQP-UHFFFAOYSA-N 1 1 427.512 4.128 1 0 IIAFMO C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000029205060 563076435 /nfs/dbraw/zinc/07/64/35/563076435.db2.gz YABFYZFAQGOUQI-CLAROIROSA-N 1 1 427.928 4.134 1 0 IIAFMO COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCC[NH+]1CCOCC1 ZINC000034800128 563087264 /nfs/dbraw/zinc/08/72/64/563087264.db2.gz DUCBKFANLUPMGX-UHFFFAOYSA-N 1 1 446.910 4.276 1 0 IIAFMO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@H+](C(C)C)[C@@H](C)C(N)=O ZINC000040402207 563100945 /nfs/dbraw/zinc/10/09/45/563100945.db2.gz GDRVRTUWDYEACG-ZDUSSCGKSA-N 1 1 445.926 4.259 1 0 IIAFMO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@@H+](C(C)C)[C@@H](C)C(N)=O ZINC000040402207 563100946 /nfs/dbraw/zinc/10/09/46/563100946.db2.gz GDRVRTUWDYEACG-ZDUSSCGKSA-N 1 1 445.926 4.259 1 0 IIAFMO C[NH+](C)CCN[C@H](CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040566873 563104987 /nfs/dbraw/zinc/10/49/87/563104987.db2.gz YPCQIVRCIHARGF-GOSISDBHSA-N 1 1 447.423 4.347 1 0 IIAFMO COC1CCN(S(=O)(=O)c2ccc(-c3ccc(CC[N@H+]4CCC[C@H]4C)cc3)cc2)CC1 ZINC000043018079 563116911 /nfs/dbraw/zinc/11/69/11/563116911.db2.gz FTYXCZDQFVLWBA-HXUWFJFHSA-N 1 1 442.625 4.180 1 0 IIAFMO Cc1c(C2CC2)[nH+]c2ccc(NC(=O)c3ccc(-c4ccc(S(C)(=O)=O)cn4)cc3)cn12 ZINC000043122285 563118981 /nfs/dbraw/zinc/11/89/81/563118981.db2.gz LZGABMVNKCHJEA-UHFFFAOYSA-N 1 1 446.532 4.238 1 0 IIAFMO O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(C[NH2+]Cc3ccccc3)c2)c1 ZINC000045187101 563122775 /nfs/dbraw/zinc/12/27/75/563122775.db2.gz DGTLZYLWZNIVAI-UHFFFAOYSA-N 1 1 449.620 4.018 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2nccc3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045260878 563127759 /nfs/dbraw/zinc/12/77/59/563127759.db2.gz LSHBKBMJDZRGEU-RUZDIDTESA-N 1 1 444.623 4.332 1 0 IIAFMO COc1cc2[nH+]ccc(OC(=O)c3ccccc3I)c2c(OC)c1 ZINC000045288703 563128624 /nfs/dbraw/zinc/12/86/24/563128624.db2.gz FCYUJLQOYBSGIP-UHFFFAOYSA-N 1 1 435.217 4.076 1 0 IIAFMO O=C1NCc2ccc3c(c21)C[C@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000045375127 563133712 /nfs/dbraw/zinc/13/37/12/563133712.db2.gz YJQYGQPSFWVGBA-FQEVSTJZSA-N 1 1 433.527 4.199 1 0 IIAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(OC)cc1 ZINC000049033937 563136062 /nfs/dbraw/zinc/13/60/62/563136062.db2.gz DOFLREFDMJXDCA-BVAGGSTKSA-N 1 1 446.595 4.239 1 0 IIAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(OC)cc1 ZINC000049033937 563136064 /nfs/dbraw/zinc/13/60/64/563136064.db2.gz DOFLREFDMJXDCA-BVAGGSTKSA-N 1 1 446.595 4.239 1 0 IIAFMO C[C@H]1C[N@@H+](CC[C@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 ZINC000049114018 563138663 /nfs/dbraw/zinc/13/86/63/563138663.db2.gz CUMQLDOZEJSPSW-YWZLYKJASA-N 1 1 428.529 4.403 1 0 IIAFMO C[C@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 ZINC000059260774 563146483 /nfs/dbraw/zinc/14/64/83/563146483.db2.gz OSBYOAIKJPMFDA-SQJMNOBHSA-N 1 1 433.600 4.104 1 0 IIAFMO O=S(=O)(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1ccc(Br)s1 ZINC000064274887 563152594 /nfs/dbraw/zinc/15/25/94/563152594.db2.gz JNXSTHFEQMMEPV-MRXNPFEDSA-N 1 1 443.432 4.406 1 0 IIAFMO c1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)ccc2o1 ZINC000062225060 563152171 /nfs/dbraw/zinc/15/21/71/563152171.db2.gz HUDWMNWXZIMODJ-RUZDIDTESA-N 1 1 442.567 4.117 1 0 IIAFMO Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](Nc3[nH+]ccc4ccccc43)CC[C@H]2C)c1 ZINC000068205468 563161166 /nfs/dbraw/zinc/16/11/66/563161166.db2.gz NTCHIMSKJJOQPB-UYAOXDASSA-N 1 1 426.524 4.229 1 0 IIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 ZINC000095555810 563181401 /nfs/dbraw/zinc/18/14/01/563181401.db2.gz MIKXUARWWNWLNR-SDLDRHLBSA-N 1 1 443.519 4.264 1 0 IIAFMO C[NH+]1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1 ZINC000095577514 563186348 /nfs/dbraw/zinc/18/63/48/563186348.db2.gz OZHSGHLFIJMSNI-UHFFFAOYSA-N 1 1 440.469 4.404 1 0 IIAFMO CCCCc1c(C(=O)NCc2c[nH+]c(C)n2C)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273269 563196882 /nfs/dbraw/zinc/19/68/82/563196882.db2.gz VMIRJRCLRKNZMF-UHFFFAOYSA-N 1 1 449.584 4.014 1 0 IIAFMO C[C@H]1CC[C@@]2(C)[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085648664 291384677 /nfs/dbraw/zinc/38/46/77/291384677.db2.gz WAFHFVWZCJNBKL-KXFUEVFESA-N 1 1 443.672 4.276 1 0 biogenic,in-vitro IIAFMO O=C(NCCc1ccccc1)Nc1ccc2cc(C(=O)N[C@H]3C[NH+]4CCC3CC4)sc2c1 ZINC000003938425 562939520 /nfs/dbraw/zinc/93/95/20/562939520.db2.gz MORUDEMULGREIK-NRFANRHFSA-N 1 1 448.592 4.090 1 0 IIAFMO CC[C@@H](C)[N@@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1 ZINC000008828497 562964561 /nfs/dbraw/zinc/96/45/61/562964561.db2.gz WHPFGYKPRHEFSL-LJQANCHMSA-N 1 1 448.604 4.037 3 0 IIAFMO NC(=O)c1ccc2c3c1CCC[C@@]3(CCCC[N@@H+]1CC=C(c3ccccc3)CC1)C(=O)N2 ZINC000013473721 562988401 /nfs/dbraw/zinc/98/84/01/562988401.db2.gz IXXLKQZULGARNF-HHHXNRCGSA-N 1 1 429.564 4.271 1 0 IIAFMO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](C[N@@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488475 562989724 /nfs/dbraw/zinc/98/97/24/562989724.db2.gz YURULKGWGZYSBI-KNQAVFIVSA-N 1 1 444.453 4.070 1 0 IIAFMO CC(C)S(=O)(=O)Nc1ccc2[nH]c(C[NH+]3CCC(Cc4ccccc4)CC3)nc2c1 ZINC000013560453 562994232 /nfs/dbraw/zinc/99/42/32/562994232.db2.gz DRLVREDBNDTEKI-UHFFFAOYSA-N 1 1 426.586 4.168 1 0 IIAFMO COc1cccc2c1N1CC[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 ZINC000013643297 562998615 /nfs/dbraw/zinc/99/86/15/562998615.db2.gz XLHPOAMYVQMRPZ-RUZDIDTESA-N 1 1 443.591 4.495 1 0 IIAFMO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](CC2CCCCC2)C1 ZINC000013756917 563004580 /nfs/dbraw/zinc/00/45/80/563004580.db2.gz GOKWZHYWRXDYNW-KRWDZBQOSA-N 1 1 433.980 4.082 1 0 IIAFMO C[C@@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1 ZINC000013802567 563007966 /nfs/dbraw/zinc/00/79/66/563007966.db2.gz PKLJUXFGICQUNP-HXUWFJFHSA-N 1 1 428.584 4.496 1 0 IIAFMO O=S1(=O)c2cccc3cccc(c23)N1CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000013823484 563010222 /nfs/dbraw/zinc/01/02/22/563010222.db2.gz CJJCHMQYAVQPOO-UHFFFAOYSA-N 1 1 441.984 4.214 1 0 IIAFMO CC[NH+](CC)[C@@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 ZINC000016958631 563021220 /nfs/dbraw/zinc/02/12/20/563021220.db2.gz FEMIEKUWTKIHRN-MQWOPBJLSA-N 1 1 429.513 4.269 3 0 IIAFMO O=C(NCCC[NH+]1CCN(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000022938340 563026367 /nfs/dbraw/zinc/02/63/67/563026367.db2.gz IYNOWNURHWSCAU-UHFFFAOYSA-N 1 1 427.592 4.143 1 0 IIAFMO c1ccc(C(OCC[NH+]2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1 ZINC000022938636 563026562 /nfs/dbraw/zinc/02/65/62/563026562.db2.gz OEZCOSKUDWILTK-UHFFFAOYSA-N 1 1 426.564 4.487 1 0 IIAFMO COc1ccc(Br)cc1-c1nc(CN2CC[NH+](Cc3ccccc3)CC2)co1 ZINC000026168798 563029404 /nfs/dbraw/zinc/02/94/04/563029404.db2.gz LFIRWQIMSRISSM-UHFFFAOYSA-N 1 1 442.357 4.431 1 0 IIAFMO O=c1[nH]c2cc(-c3ccccc3)ccc2n1C1CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000027882305 563047878 /nfs/dbraw/zinc/04/78/78/563047878.db2.gz CPWDVVKWXXKTBO-QFIPXVFZSA-N 1 1 441.531 4.474 1 0 IIAFMO CC(C)=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028521250 563055918 /nfs/dbraw/zinc/05/59/18/563055918.db2.gz YAIPVGIZVNJFSG-ORZNUPDKSA-N 1 1 428.532 4.129 1 0 IIAFMO CC(=O)N1CC[C@@H](C)c2cc(F)cc(CC[NH+]3CCN(c4noc5ccccc54)CC3)c21 ZINC000028528156 563057156 /nfs/dbraw/zinc/05/71/56/563057156.db2.gz DXQITHRANRYTGO-QGZVFWFLSA-N 1 1 436.531 4.192 1 0 IIAFMO COc1ccc2nccc([C@H]3CN([C@H]4CC[N@@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892434 563068488 /nfs/dbraw/zinc/06/84/88/563068488.db2.gz INUSZQXXBJRUKZ-UQBPGWFLSA-N 1 1 442.519 4.493 1 0 IIAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000034595884 563086491 /nfs/dbraw/zinc/08/64/91/563086491.db2.gz QSAXWKNSMSMNNH-SFTDATJTSA-N 1 1 434.989 4.231 1 0 IIAFMO O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000035015278 563088878 /nfs/dbraw/zinc/08/88/78/563088878.db2.gz FKGIOHPOLSTVMZ-FQEVSTJZSA-N 1 1 443.591 4.082 1 0 IIAFMO c1csc(-c2nc3ccccc3c(N3CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)n2)c1 ZINC000036381487 563093757 /nfs/dbraw/zinc/09/37/57/563093757.db2.gz DHAHYMUGZPJBDO-UHFFFAOYSA-N 1 1 444.560 4.452 1 0 IIAFMO C=CC(=O)Nc1ccc2ncnc(Cc3ccc(C[NH+](C)C)c(Br)c3)c2c1 ZINC000040380286 563099603 /nfs/dbraw/zinc/09/96/03/563099603.db2.gz DXKKNABDERUMNX-UHFFFAOYSA-N 1 1 425.330 4.169 1 0 IIAFMO COc1ccc([C@@H]2C[N@@H+](C)[C@@]3(c4ccccc4N(C)C3=O)[C@]23Cc2ccccc2C3=O)cc1 ZINC000040393107 563100093 /nfs/dbraw/zinc/10/00/93/563100093.db2.gz SKYUCNNNSPNNAA-MLKSZZLFSA-N 1 1 438.527 4.022 1 0 IIAFMO COc1ccc(N)c([C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CCOc2ccccc2)c1 ZINC000040900197 563110943 /nfs/dbraw/zinc/11/09/43/563110943.db2.gz VJZFDRVFVFTTIM-SANMLTNESA-N 1 1 434.536 4.321 1 0 IIAFMO CN1CCN(c2cc[nH+]c3ccc(NC(=O)Nc4ccc(Br)cc4)cc32)CC1 ZINC000045227313 563125550 /nfs/dbraw/zinc/12/55/50/563125550.db2.gz SGCYFUPFDVYGHS-UHFFFAOYSA-N 1 1 440.345 4.393 1 0 IIAFMO CCOc1cc(C[N@H+]2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F ZINC000058487266 563143614 /nfs/dbraw/zinc/14/36/14/563143614.db2.gz ODABXLCSMKWJEM-HXUWFJFHSA-N 1 1 429.536 4.111 1 0 IIAFMO Cc1c(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3C)CC2)cc(C(C)(C)C)n1C ZINC000058569556 563144777 /nfs/dbraw/zinc/14/47/77/563144777.db2.gz IHYPNNNWGXNBMX-UHFFFAOYSA-N 1 1 431.024 4.145 1 0 IIAFMO CC(C)[N@H+]1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181243 563167115 /nfs/dbraw/zinc/16/71/15/563167115.db2.gz DRWUWKNCGVEWML-FQEVSTJZSA-N 1 1 448.571 4.047 1 0 IIAFMO CCCC[N@@H+](CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709230 563177115 /nfs/dbraw/zinc/17/71/15/563177115.db2.gz LAYOVNOCFFRMRJ-XMMPIXPASA-N 1 1 444.526 4.015 1 0 IIAFMO CCC[N@H+](CCN1CCN(Cc2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095575443 563185624 /nfs/dbraw/zinc/18/56/24/563185624.db2.gz UHRDDHPBSKWWGI-XMMPIXPASA-N 1 1 446.639 4.261 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095575443 563185625 /nfs/dbraw/zinc/18/56/25/563185625.db2.gz UHRDDHPBSKWWGI-XMMPIXPASA-N 1 1 446.639 4.261 1 0 IIAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCCC3=O)n2C)CC1 ZINC000013449392 132346875 /nfs/dbraw/zinc/34/68/75/132346875.db2.gz VKPKXWTZHUMWST-UHFFFAOYSA-N 1 1 438.616 4.037 1 0 IIAFMO O=C1CC[N@@H+](CCc2ccccc2)CCN1[C@H](COc1ccccc1)Cc1ccccc1 ZINC000012474790 562982221 /nfs/dbraw/zinc/98/22/21/562982221.db2.gz LNFIOWKUVKUCNC-SANMLTNESA-N 1 1 428.576 4.454 3 0 IIAFMO CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1C[N@H+](CC3CC3)CC[C@]1(c1cccc(O)c1)C2 ZINC000013606307 562997310 /nfs/dbraw/zinc/99/73/10/562997310.db2.gz FZFVGUITQLZSOU-KDYSTLNUSA-N 1 1 435.612 4.279 1 0 IIAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)[N@H+]2C/C=C/I ZINC000013736696 563002381 /nfs/dbraw/zinc/00/23/81/563002381.db2.gz NHXMCNVSIJECMD-UNSMHXHVSA-N 1 1 445.728 4.398 1 0 IIAFMO CCNc1nc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C ZINC000013797300 563007461 /nfs/dbraw/zinc/00/74/61/563007461.db2.gz NLOCMEFFQDIVKA-UHFFFAOYSA-N 1 1 436.934 4.348 1 0 IIAFMO O=C1OCCN1CCCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378150 563031289 /nfs/dbraw/zinc/03/12/89/563031289.db2.gz QXTIGKAEHWCSKP-ISKFKSNPSA-N 1 1 441.522 4.001 1 0 IIAFMO COc1ccc2[nH]cc(C3=CC[N@@H+](CC[C@H]4OCCc5cc(C(N)=O)ccc54)CC3)c2c1 ZINC000026498914 563032698 /nfs/dbraw/zinc/03/26/98/563032698.db2.gz SPGZQVBCFBJOGF-RUZDIDTESA-N 1 1 431.536 4.069 1 0 IIAFMO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+]([C@H](c4ccccc4)c4cccnc4)CC3)c12 ZINC000026504868 563032919 /nfs/dbraw/zinc/03/29/19/563032919.db2.gz WOQKQQKRKFQPGK-RUZDIDTESA-N 1 1 447.546 4.122 1 0 IIAFMO O=C1OCCN1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669862 563035290 /nfs/dbraw/zinc/03/52/90/563035290.db2.gz IQYAQOBEDQHMKC-FYYLOGMGSA-N 1 1 443.950 4.126 1 0 IIAFMO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C\I)[N@H+]3C)cc1 ZINC000026831629 563037296 /nfs/dbraw/zinc/03/72/96/563037296.db2.gz JYVUVBBGJVSAKX-NRBQRPOYSA-N 1 1 425.310 4.053 1 0 IIAFMO Cc1ccc2c(c1)[nH]c(=O)n2C1CC[NH+](C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027900818 563048369 /nfs/dbraw/zinc/04/83/69/563048369.db2.gz CSWPXFJLPYOJHN-OAHLLOKOSA-N 1 1 448.350 4.422 1 0 IIAFMO COc1ccc2c(c1)CC[C@@H]([N@@H+](C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766900 563064252 /nfs/dbraw/zinc/06/42/52/563064252.db2.gz MHUCODQRJMUVIL-OAQYLSRUSA-N 1 1 427.541 4.139 1 0 IIAFMO O=C1NCCc2ccc3c(c21)C[C@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000034841824 563088195 /nfs/dbraw/zinc/08/81/95/563088195.db2.gz VJOZSFVCVHBZFS-NRFANRHFSA-N 1 1 447.554 4.384 1 0 IIAFMO CN(CCc1ccccc1)c1ncc(-c2cccc(CNCC[C@@H]3CCC[N@@H+]3C)c2)cn1 ZINC000045229044 563125813 /nfs/dbraw/zinc/12/58/13/563125813.db2.gz YHSDVFHRWCKOOT-SANMLTNESA-N 1 1 429.612 4.396 1 0 IIAFMO CN(CCc1ccccc1)c1ncc(-c2cccc(CNCC[C@@H]3CCC[N@H+]3C)c2)cn1 ZINC000045229044 563125814 /nfs/dbraw/zinc/12/58/14/563125814.db2.gz YHSDVFHRWCKOOT-SANMLTNESA-N 1 1 429.612 4.396 1 0 IIAFMO COc1cc2[nH+]c(NCCn3nc(C)cc3C)nc(NCCc3ccccc3)c2cc1OC ZINC000045334866 563131174 /nfs/dbraw/zinc/13/11/74/563131174.db2.gz HDAWENDAORLFDB-UHFFFAOYSA-N 1 1 446.555 4.227 1 0 IIAFMO CCn1c2cc[nH+]cc2c2cc(NS(=O)(=O)c3c(OC)cc(OC)cc3OC)ccc21 ZINC000064549828 563155731 /nfs/dbraw/zinc/15/57/31/563155731.db2.gz NQZJBSCVDLUOKN-UHFFFAOYSA-N 1 1 441.509 4.036 1 0 IIAFMO COc1cc(Br)cc(C(=O)NCCCC[N@@H+](C)CCc2ccccc2)c1OC ZINC000066066178 563157018 /nfs/dbraw/zinc/15/70/18/563157018.db2.gz QVIFOKZGFUAKHS-UHFFFAOYSA-N 1 1 449.389 4.151 1 0 IIAFMO Cc1cccc(C)c1-n1nnnc1[C@@H](C1CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072139969 563164417 /nfs/dbraw/zinc/16/44/17/563164417.db2.gz YJOYEKYHKYONQI-VISBSAOHSA-N 1 1 428.584 4.061 3 0 IIAFMO CN1CCC([N@H+]2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000082159195 563174012 /nfs/dbraw/zinc/17/40/12/563174012.db2.gz MWOMEWMABYLMHK-AREMUKBSSA-N 1 1 432.543 4.005 1 0 IIAFMO C[NH+]1CCC(N2CC[C@@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)CC1 ZINC000082159195 563174013 /nfs/dbraw/zinc/17/40/13/563174013.db2.gz MWOMEWMABYLMHK-AREMUKBSSA-N 1 1 432.543 4.005 1 0 IIAFMO O[C@H](COc1ccc(C(F)(F)F)cc1)C[NH+]1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000095591669 563190389 /nfs/dbraw/zinc/19/03/89/563190389.db2.gz XMKAGJLOYCZDDK-INIZCTEOSA-N 1 1 446.872 4.055 1 0 IIAFMO COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCC[N@H+]2C1 ZINC000004098775 560196117 /nfs/dbraw/zinc/19/61/17/560196117.db2.gz UBSAECZDGDZVCX-CZRXUGQMSA-N 1 1 435.520 4.357 1 0 in-vitro IIAFMO COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCC[N@@H+]2C1 ZINC000004098775 560196119 /nfs/dbraw/zinc/19/61/19/560196119.db2.gz UBSAECZDGDZVCX-CZRXUGQMSA-N 1 1 435.520 4.357 1 0 in-vitro IIAFMO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCC[N@H+]1Cc1cccc(OCCO)c1 ZINC000012431832 562982126 /nfs/dbraw/zinc/98/21/26/562982126.db2.gz HBJBLKPWUQQWIF-XMMPIXPASA-N 1 1 447.535 4.238 3 0 IIAFMO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCC[N@@H+]1Cc1cccc(OCCO)c1 ZINC000012431832 562982127 /nfs/dbraw/zinc/98/21/27/562982127.db2.gz HBJBLKPWUQQWIF-XMMPIXPASA-N 1 1 447.535 4.238 3 0 IIAFMO COc1ccc(-c2nc(/C=C/C(=O)N3CC[NH+](C)CC3)sc2-c2ccc(OC)cc2)cc1 ZINC000013735871 563002342 /nfs/dbraw/zinc/00/23/42/563002342.db2.gz JUAWFERCJBNTLK-OUKQBFOZSA-N 1 1 449.576 4.282 1 0 IIAFMO O=C1OCCN1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940781 563026839 /nfs/dbraw/zinc/02/68/39/563026839.db2.gz IQYAQOBEDQHMKC-JTHBVZDNSA-N 1 1 443.950 4.126 1 0 IIAFMO COC(=O)c1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@H]1CCC[N@@H+](C)C1 ZINC000026577871 563033908 /nfs/dbraw/zinc/03/39/08/563033908.db2.gz BPVNZDNJFLYYPY-SFHVURJKSA-N 1 1 434.536 4.319 1 0 IIAFMO CCC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027751006 563046768 /nfs/dbraw/zinc/04/67/68/563046768.db2.gz QSAXWKNSMSMNNH-LEWJYISDSA-N 1 1 434.989 4.231 1 0 IIAFMO COc1cc2c(cc1OC)[C@H](C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027889949 563047990 /nfs/dbraw/zinc/04/79/90/563047990.db2.gz PEVWXJWNPJTIKL-QFIPXVFZSA-N 1 1 436.474 4.159 1 0 IIAFMO Cc1cc2c(cc1C)O[C@H](C[NH+]1CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC1)CO2 ZINC000027893281 563048064 /nfs/dbraw/zinc/04/80/64/563048064.db2.gz QRMAGUDNMQLPTQ-GOSISDBHSA-N 1 1 427.932 4.077 1 0 IIAFMO O=C(CSc1nc2ccccc2s1)NC[C@H]1CCC[N@@H+](CCc2ccccc2)C1 ZINC000028236269 563052008 /nfs/dbraw/zinc/05/20/08/563052008.db2.gz ZAZBLOZABONPKQ-LJQANCHMSA-N 1 1 425.623 4.459 1 0 IIAFMO FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc21)[C@@H]1CCCC[NH2+]1 ZINC000028527902 563057045 /nfs/dbraw/zinc/05/70/45/563057045.db2.gz YRSRRAAXPPLRKW-FQEVSTJZSA-N 1 1 438.482 4.189 1 0 IIAFMO O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cccc([C@H]2CN3CCSC3=[NH+]2)c1 ZINC000029397749 563079139 /nfs/dbraw/zinc/07/91/39/563079139.db2.gz XMOZDLJWGABDSW-OAHLLOKOSA-N 1 1 435.336 4.415 1 0 IIAFMO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc([C@@]3(O)CC[N@H+]4CCC[C@@H]4C3)cc21 ZINC000029413599 563079926 /nfs/dbraw/zinc/07/99/26/563079926.db2.gz WHASPDDANATWBF-ATIYNZHBSA-N 1 1 446.572 4.477 1 0 IIAFMO CNC(=O)c1ccc(-c2[nH]c3nc[nH+]c(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 ZINC000039470895 563099207 /nfs/dbraw/zinc/09/92/07/563099207.db2.gz HFDYQWRQWFAJCS-IBGZPJMESA-N 1 1 427.508 4.242 1 0 IIAFMO S=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000040391121 563099788 /nfs/dbraw/zinc/09/97/88/563099788.db2.gz GBXCUNVAUIPVLW-UHFFFAOYSA-N 1 1 429.630 4.043 1 0 IIAFMO Cc1ccc2c(cccc2N2CC[N@@H+](CCCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040892489 563110056 /nfs/dbraw/zinc/11/00/56/563110056.db2.gz GIQHYUIXZZZJQF-HXUWFJFHSA-N 1 1 444.579 4.042 1 0 IIAFMO C[NH+]1CCN(c2cc3c(cc2F)ncc(C(N)=O)c3Nc2cccc(Cl)c2Cl)CC1 ZINC000040934317 563112493 /nfs/dbraw/zinc/11/24/93/563112493.db2.gz NEPZSLDMGYMYSA-UHFFFAOYSA-N 1 1 448.329 4.275 1 0 IIAFMO COc1cccc2c1O[C@H](c1ccc(OCCC[N@H+]3CCC[C@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000043010080 563116496 /nfs/dbraw/zinc/11/64/96/563116496.db2.gz FWYZZPBECMKUCM-STSQHVNTSA-N 1 1 445.581 4.244 1 0 IIAFMO COc1cc2[nH+]c(N[C@@H](CO)c3ccccc3)nc(NCc3ccccc3)c2cc1OC ZINC000045202837 563125043 /nfs/dbraw/zinc/12/50/43/563125043.db2.gz ZCNBXVDLAHOCME-NRFANRHFSA-N 1 1 430.508 4.405 1 0 IIAFMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1 ZINC000045301010 563129187 /nfs/dbraw/zinc/12/91/87/563129187.db2.gz AOOVQLHGLQHWGN-HSZRJFAPSA-N 1 1 436.600 4.438 1 0 IIAFMO c1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)ccc2o1 ZINC000058592120 563145625 /nfs/dbraw/zinc/14/56/25/563145625.db2.gz HUDWMNWXZIMODJ-VWLOTQADSA-N 1 1 442.567 4.117 1 0 IIAFMO C[NH+]1CCN(c2ccc3[nH]c(-c4cccc(O)c4)c(Cc4ccccc4)c(=O)c3c2)CC1 ZINC000072113354 563163535 /nfs/dbraw/zinc/16/35/35/563163535.db2.gz VHIGIINCOQPHIP-UHFFFAOYSA-N 1 1 425.532 4.243 1 0 IIAFMO CCCCNC(=O)c1cc(NC(=O)C[NH+]2CCCC2)ccc1Oc1ccc(OC)cc1 ZINC000084709250 563177122 /nfs/dbraw/zinc/17/71/22/563177122.db2.gz WORIBKKJDUGAOW-UHFFFAOYSA-N 1 1 425.529 4.052 1 0 IIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 ZINC000095557583 563181709 /nfs/dbraw/zinc/18/17/09/563181709.db2.gz SNWYWCATTRKMFA-UZQMFHLOSA-N 1 1 425.529 4.125 1 0 IIAFMO Cc1cn([C@H]2CCC[N@@H+](Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O ZINC000095576855 563186090 /nfs/dbraw/zinc/18/60/90/563186090.db2.gz GICHQYPJZXPCMX-IBGZPJMESA-N 1 1 425.916 4.128 1 0 IIAFMO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCC[N@H+]1Cc1cccc(OCCO)c1 ZINC000012431833 562982110 /nfs/dbraw/zinc/98/21/10/562982110.db2.gz HBJBLKPWUQQWIF-DEOSSOPVSA-N 1 1 447.535 4.238 3 0 IIAFMO O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCC[N@@H+]1Cc1cccc(OCCO)c1 ZINC000012431833 562982112 /nfs/dbraw/zinc/98/21/12/562982112.db2.gz HBJBLKPWUQQWIF-DEOSSOPVSA-N 1 1 447.535 4.238 3 0 IIAFMO C[NH+]1CCC(Oc2ccc(NC/C=C/c3cc(C(N)=[NH2+])ccc3[O-])cc2C(F)(F)F)CC1 ZINC000013441125 562986347 /nfs/dbraw/zinc/98/63/47/562986347.db2.gz RUYKLYHEIHLGDA-NSCUHMNNSA-N 1 1 448.489 4.293 1 0 IIAFMO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](C[N@@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488473 562989683 /nfs/dbraw/zinc/98/96/83/562989683.db2.gz VQLWORQLQXNPGX-KNQAVFIVSA-N 1 1 444.453 4.070 1 0 IIAFMO CN(CCC[N@@H+](C)CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560146 562994170 /nfs/dbraw/zinc/99/41/70/562994170.db2.gz ZKXYOSOZCXVQNK-UHFFFAOYSA-N 1 1 440.415 4.461 1 0 IIAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643284 562998541 /nfs/dbraw/zinc/99/85/41/562998541.db2.gz DZPKRGYYFQWIFE-DEOSSOPVSA-N 1 1 443.591 4.495 1 0 IIAFMO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@H](C)[N@@H+]1C ZINC000013758946 563004687 /nfs/dbraw/zinc/00/46/87/563004687.db2.gz WTZPZKVXLNWNIL-IYBDPMFKSA-N 1 1 437.494 4.282 1 0 IIAFMO COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)cn(CC[NH+]3CCOCC3)c21 ZINC000013817356 563009525 /nfs/dbraw/zinc/00/95/25/563009525.db2.gz NGZFHFGSCIGBSV-JOCHJYFZSA-N 1 1 441.616 4.317 1 0 IIAFMO c1ccc2c(c1)Sc1ccccc1N2CCC[NH+]1CCN(CCC2OCCCO2)CC1 ZINC000022463277 563025679 /nfs/dbraw/zinc/02/56/79/563025679.db2.gz ZUXIYCHITJQXIU-UHFFFAOYSA-N 1 1 439.625 4.450 1 0 in-man IIAFMO O[C@H](COc1cccc2[nH]ccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934124 563026459 /nfs/dbraw/zinc/02/64/59/563026459.db2.gz KVHWZNMVDRUPSD-DEOSSOPVSA-N 1 1 441.575 4.315 1 0 IIAFMO CC[N@H+](CCn1cccn1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000023144549 563027103 /nfs/dbraw/zinc/02/71/03/563027103.db2.gz OLQHSRPIFJCYPF-UHFFFAOYSA-N 1 1 442.995 4.113 3 0 IIAFMO CC[N@@H+](CCn1cccn1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000023144549 563027106 /nfs/dbraw/zinc/02/71/06/563027106.db2.gz OLQHSRPIFJCYPF-UHFFFAOYSA-N 1 1 442.995 4.113 3 0 IIAFMO O=C1OCCN1CCCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378154 563031239 /nfs/dbraw/zinc/03/12/39/563031239.db2.gz QXTIGKAEHWCSKP-VWNXMTODSA-N 1 1 441.522 4.001 1 0 IIAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1cccc(O)c1 ZINC000027559735 563044145 /nfs/dbraw/zinc/04/41/45/563044145.db2.gz DFBGQGLHDQXMIG-QOAWAWRESA-N 1 1 438.612 4.471 1 0 IIAFMO CC(C)(C)NC(=O)O[C@@H](CC[NH+]1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1 ZINC000027884360 563047869 /nfs/dbraw/zinc/04/78/69/563047869.db2.gz SSRDZEGALCDRTC-QFIPXVFZSA-N 1 1 441.547 4.114 1 0 IIAFMO C[NH2+]Cc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F ZINC000029129936 563075532 /nfs/dbraw/zinc/07/55/32/563075532.db2.gz KTXYACXXINQJMM-UHFFFAOYSA-N 1 1 431.939 4.301 1 0 IIAFMO C[NH2+]Cc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1 ZINC000029129940 563075536 /nfs/dbraw/zinc/07/55/36/563075536.db2.gz GMTUNRCWXIGLSX-UHFFFAOYSA-N 1 1 431.939 4.301 1 0 IIAFMO O[C@@H](Cn1c2ccccc2c2ccccc21)CN1CC[NH+](CCCc2ccccc2)CC1 ZINC000034012150 563085221 /nfs/dbraw/zinc/08/52/21/563085221.db2.gz VOIDYPPBGZRJMW-XMMPIXPASA-N 1 1 427.592 4.406 1 0 IIAFMO O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000035015276 563088894 /nfs/dbraw/zinc/08/88/94/563088894.db2.gz FKGIOHPOLSTVMZ-HXUWFJFHSA-N 1 1 443.591 4.082 1 0 IIAFMO O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(C[NH2+]Cc3ccccc3)cc2)c1 ZINC000045190819 563123582 /nfs/dbraw/zinc/12/35/82/563123582.db2.gz GJZULMAFLPFBBB-UHFFFAOYSA-N 1 1 449.620 4.018 1 0 IIAFMO COc1cc2[nH+]ccc(OC(=O)c3ccc(I)cc3)c2c(OC)c1 ZINC000045261999 563127929 /nfs/dbraw/zinc/12/79/29/563127929.db2.gz PNRMNXVQGKAOEY-UHFFFAOYSA-N 1 1 435.217 4.076 1 0 IIAFMO C[NH+]1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000066058895 563156904 /nfs/dbraw/zinc/15/69/04/563156904.db2.gz ZKCNIXIETHVZQO-UHFFFAOYSA-N 1 1 440.632 4.183 1 0 IIAFMO Fc1cccc(-c2cc3nc(-c4ccccc4)cc(NCCC[NH+]4CCOCC4)n3n2)c1 ZINC000072182703 563167487 /nfs/dbraw/zinc/16/74/87/563167487.db2.gz ASDDRENGWBOROR-UHFFFAOYSA-N 1 1 431.515 4.337 1 0 IIAFMO CCC[N@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095580058 563187147 /nfs/dbraw/zinc/18/71/47/563187147.db2.gz NKHABRQZQARSOA-RUZDIDTESA-N 1 1 446.639 4.261 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095580058 563187148 /nfs/dbraw/zinc/18/71/48/563187148.db2.gz NKHABRQZQARSOA-RUZDIDTESA-N 1 1 446.639 4.261 1 0 IIAFMO COc1cccc(C[C@@]2(CO)CCC[N@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c1 ZINC000012589323 562982817 /nfs/dbraw/zinc/98/28/17/562982817.db2.gz MEMVSHFPBHRFTB-QFIPXVFZSA-N 1 1 436.021 4.223 3 0 IIAFMO COc1cccc(C[C@@]2(CO)CCC[N@@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c1 ZINC000012589323 562982818 /nfs/dbraw/zinc/98/28/18/562982818.db2.gz MEMVSHFPBHRFTB-QFIPXVFZSA-N 1 1 436.021 4.223 3 0 IIAFMO O=C(CC[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 ZINC000013637006 562998343 /nfs/dbraw/zinc/99/83/43/562998343.db2.gz CNDGIAMBNKDVEK-QGZVFWFLSA-N 1 1 430.495 4.045 3 0 IIAFMO O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015943595 563020053 /nfs/dbraw/zinc/02/00/53/563020053.db2.gz QZKUXRNTFWSIDX-SSEXGKCCSA-N 1 1 449.016 4.472 3 0 IIAFMO C[C@H](CN1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939260 563026696 /nfs/dbraw/zinc/02/66/96/563026696.db2.gz RDJZKBHLFPKGGZ-OAQYLSRUSA-N 1 1 428.584 4.103 1 0 IIAFMO O[C@@H](Cn1ccc2ccccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576345 563033748 /nfs/dbraw/zinc/03/37/48/563033748.db2.gz KHRFUGBLQLKPKV-AREMUKBSSA-N 1 1 425.576 4.409 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000027720957 563045870 /nfs/dbraw/zinc/04/58/70/563045870.db2.gz GVQYWTYGEXPKAL-XSTRVSSKSA-N 1 1 431.576 4.284 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000027728921 563046129 /nfs/dbraw/zinc/04/61/29/563046129.db2.gz GVQYWTYGEXPKAL-RRHWIYSRSA-N 1 1 431.576 4.284 1 0 IIAFMO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](Cc2cc(F)cc3c2OCOC3)CC1 ZINC000027984964 563048759 /nfs/dbraw/zinc/04/87/59/563048759.db2.gz WSHLWUWOPZOHMN-UHFFFAOYSA-N 1 1 442.531 4.116 1 0 IIAFMO Cc1cc(-c2ccc3c(c2)CC[N@@H+](CCCSc2nnc(C(C)C)n2C)CC3)no1 ZINC000028712480 563062957 /nfs/dbraw/zinc/06/29/57/563062957.db2.gz XOPUTZJGNOKLDY-UHFFFAOYSA-N 1 1 425.602 4.485 1 0 IIAFMO CC[N@@H+](CCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766409 563064064 /nfs/dbraw/zinc/06/40/64/563064064.db2.gz BQVMKOAOFHPSKL-OAQYLSRUSA-N 1 1 427.541 4.139 1 0 IIAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C(C)C)c(I)c1)[N@H+]2C ZINC000039065086 563098727 /nfs/dbraw/zinc/09/87/27/563098727.db2.gz OPYJLQBLPXEIHM-NZPGVSJUSA-N 1 1 427.326 4.154 1 0 IIAFMO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@@H+](Cc2ccccc2)CC3)c1 ZINC000040410636 563101722 /nfs/dbraw/zinc/10/17/22/563101722.db2.gz ZYVDXERBKRTATC-UHFFFAOYSA-N 1 1 446.572 4.488 1 0 IIAFMO COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[N@H+](Cc2ccccc2)CC3)c1 ZINC000040410636 563101724 /nfs/dbraw/zinc/10/17/24/563101724.db2.gz ZYVDXERBKRTATC-UHFFFAOYSA-N 1 1 446.572 4.488 1 0 IIAFMO CCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](C[NH+]1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000040430932 563103497 /nfs/dbraw/zinc/10/34/97/563103497.db2.gz AKMIHZSKBZGYES-MRXNPFEDSA-N 1 1 441.499 4.244 1 0 IIAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccccc1O ZINC000040719876 563106000 /nfs/dbraw/zinc/10/60/00/563106000.db2.gz WSUCZJGZHUFDQE-WMVAVLGLSA-N 1 1 438.612 4.471 1 0 IIAFMO CCC[N@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043021792 563117315 /nfs/dbraw/zinc/11/73/15/563117315.db2.gz WSQNSMNIIQXLQN-SANMLTNESA-N 1 1 446.639 4.261 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043021792 563117317 /nfs/dbraw/zinc/11/73/17/563117317.db2.gz WSQNSMNIIQXLQN-SANMLTNESA-N 1 1 446.639 4.261 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)CC1 ZINC000045167644 563122455 /nfs/dbraw/zinc/12/24/55/563122455.db2.gz CTWSZBCPSCXZRK-UHFFFAOYSA-N 1 1 425.536 4.083 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)c2)CC1 ZINC000045168898 563122702 /nfs/dbraw/zinc/12/27/02/563122702.db2.gz IKLWHGNPSFTQTL-UHFFFAOYSA-N 1 1 443.526 4.222 1 0 IIAFMO CC(C)(C)[N@@H+]1C[C@@H](c2ccc(F)cc2F)[C@H](C(=O)N2CCC(O)(c3ccccc3)CC2)C1 ZINC000049112875 563138354 /nfs/dbraw/zinc/13/83/54/563138354.db2.gz MHIILDKFLFPQES-FCHUYYIVSA-N 1 1 442.550 4.289 1 0 IIAFMO CC(C)[N@H+]1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181242 563167154 /nfs/dbraw/zinc/16/71/54/563167154.db2.gz DRWUWKNCGVEWML-HXUWFJFHSA-N 1 1 448.571 4.047 1 0 IIAFMO CC(C)[N@H+]1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000073198375 563170015 /nfs/dbraw/zinc/17/00/15/563170015.db2.gz OEGVJZFGLYQAFE-VXKWHMMOSA-N 1 1 448.563 4.086 1 0 IIAFMO O=c1c(C[N@H+](CCO)Cc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12 ZINC000095559166 563181880 /nfs/dbraw/zinc/18/18/80/563181880.db2.gz GYKLAJKYSFJKJS-UHFFFAOYSA-N 1 1 437.536 4.452 1 0 IIAFMO O=c1c(C[N@@H+](CCO)Cc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12 ZINC000095559166 563181882 /nfs/dbraw/zinc/18/18/82/563181882.db2.gz GYKLAJKYSFJKJS-UHFFFAOYSA-N 1 1 437.536 4.452 1 0 IIAFMO Cc1c[nH+]c2[nH]c(-c3ccc(F)cc3)cc2c1NCc1cccnc1N(C)S(C)(=O)=O ZINC000095595312 563191315 /nfs/dbraw/zinc/19/13/15/563191315.db2.gz VVGHLWIQDHRRGH-UHFFFAOYSA-N 1 1 439.516 4.080 1 0 IIAFMO C/C=C/c1ccc([C@H]2[C@H](CO)[N@@H+]3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@H]23)cc1 ZINC000095605191 563193880 /nfs/dbraw/zinc/19/38/80/563193880.db2.gz RZMBMSVRIOKJNG-PUDUKCIHSA-N 1 1 435.568 4.185 1 0 IIAFMO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](C[N@@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488474 562989650 /nfs/dbraw/zinc/98/96/50/562989650.db2.gz VQLWORQLQXNPGX-DENIHFKCSA-N 1 1 444.453 4.070 1 0 IIAFMO C[N@H+](Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557016 562993270 /nfs/dbraw/zinc/99/32/70/562993270.db2.gz OYKWANQKLHEKSS-UHFFFAOYSA-N 1 1 428.584 4.278 1 0 IIAFMO C[N@@H+](Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557016 562993271 /nfs/dbraw/zinc/99/32/71/562993271.db2.gz OYKWANQKLHEKSS-UHFFFAOYSA-N 1 1 428.584 4.278 1 0 IIAFMO CN(Cc1ccccc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557016 562993272 /nfs/dbraw/zinc/99/32/72/562993272.db2.gz OYKWANQKLHEKSS-UHFFFAOYSA-N 1 1 428.584 4.278 1 0 IIAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12 ZINC000014961773 563016203 /nfs/dbraw/zinc/01/62/03/563016203.db2.gz FSVCKGGGMXASON-KRWDZBQOSA-N 1 1 438.434 4.204 1 0 IIAFMO O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CC[NH+](C2CCCCC2)CC1 ZINC000015943593 563020018 /nfs/dbraw/zinc/02/00/18/563020018.db2.gz QZKUXRNTFWSIDX-PMERELPUSA-N 1 1 449.016 4.472 3 0 IIAFMO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+]([C@H](c4ccccc4)c4ccccn4)CC3)c12 ZINC000026506057 563032864 /nfs/dbraw/zinc/03/28/64/563032864.db2.gz NTZVFEGIQFJPHD-RUZDIDTESA-N 1 1 447.546 4.122 1 0 IIAFMO NC(=O)c1ccc2c(c1)CCO[C@H]2CC[N@@H+]1CC=C(c2c[nH]c3c2ccc(F)c3F)CC1 ZINC000026503513 563032870 /nfs/dbraw/zinc/03/28/70/563032870.db2.gz JBFPRZFBWYBGPQ-QFIPXVFZSA-N 1 1 437.490 4.338 1 0 IIAFMO O=C1CCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670832 563035367 /nfs/dbraw/zinc/03/53/67/563035367.db2.gz YWYGXPHDDJVFRM-VWNXMTODSA-N 1 1 441.978 4.296 1 0 IIAFMO O=C1CCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670832 563035368 /nfs/dbraw/zinc/03/53/68/563035368.db2.gz YWYGXPHDDJVFRM-VWNXMTODSA-N 1 1 441.978 4.296 1 0 IIAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000027559580 563044133 /nfs/dbraw/zinc/04/41/33/563044133.db2.gz BOXRUELCJUEBJH-QOAWAWRESA-N 1 1 438.612 4.471 1 0 IIAFMO CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC)C1=O ZINC000027733906 563046197 /nfs/dbraw/zinc/04/61/97/563046197.db2.gz OSBBUKIFSYWUNJ-NHCUHLMSSA-N 1 1 434.989 4.495 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027750867 563046673 /nfs/dbraw/zinc/04/66/73/563046673.db2.gz UYZGPRUKRASPQG-LHIMOPHOSA-N 1 1 448.538 4.087 1 0 IIAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCCc1c[nH]c3ccccc13)CC2 ZINC000028100143 563050634 /nfs/dbraw/zinc/05/06/34/563050634.db2.gz GPQLYUQTGHRLGU-UHFFFAOYSA-N 1 1 449.595 4.067 1 0 IIAFMO Nc1ccc(S(=O)(=O)n2cc([C@@H]3CC[N@@H+](Cc4ccccc4)C3)c3ccccc32)cc1 ZINC000028526107 563056894 /nfs/dbraw/zinc/05/68/94/563056894.db2.gz WABXECNSEHBCHO-HXUWFJFHSA-N 1 1 431.561 4.450 1 0 IIAFMO COc1cc(Nc2cc[nH+]cc2-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1 ZINC000028530008 563057475 /nfs/dbraw/zinc/05/74/75/563057475.db2.gz QOTWHBPGAVDVLN-UHFFFAOYSA-N 1 1 432.440 4.100 1 0 IIAFMO COc1ccc(-c2nc(C(=O)N3CCCCC3)c(C[NH3+])o2)c2ccc(C(F)(F)F)nc12 ZINC000028950235 563069548 /nfs/dbraw/zinc/06/95/48/563069548.db2.gz VFEVCNQWKFVUES-UHFFFAOYSA-N 1 1 434.418 4.002 1 0 IIAFMO O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cccc([C@@H]2CN3CCSC3=[NH+]2)c1 ZINC000029397746 563079169 /nfs/dbraw/zinc/07/91/69/563079169.db2.gz XMOZDLJWGABDSW-HNNXBMFYSA-N 1 1 435.336 4.415 1 0 IIAFMO CC[N@H+]1CCC[C@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029568260 563082805 /nfs/dbraw/zinc/08/28/05/563082805.db2.gz PWUCKHFRYSYFNL-ZETCQYMHSA-N 1 1 442.005 4.421 1 0 IIAFMO C[C@@H]1CN(c2ccc3ccccc3n2)CC[N@H+]1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000034072864 563085464 /nfs/dbraw/zinc/08/54/64/563085464.db2.gz ZFBYBMSLWDHRKG-OAQYLSRUSA-N 1 1 448.611 4.235 1 0 IIAFMO CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+]1CC(Oc2cccc(O)c2)C1 ZINC000034984673 563088702 /nfs/dbraw/zinc/08/87/02/563088702.db2.gz WGOJWDWKHJHXSV-UHFFFAOYSA-N 1 1 444.575 4.486 1 0 investigational IIAFMO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040368862 563099407 /nfs/dbraw/zinc/09/94/07/563099407.db2.gz NYZTYOCWQZDJNH-VOCIWFSCSA-N 1 1 443.587 4.469 1 0 IIAFMO O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccccc3)cc2)cc1 ZINC000045187199 563122906 /nfs/dbraw/zinc/12/29/06/563122906.db2.gz VUGNDOCWMHKRNM-UHFFFAOYSA-N 1 1 449.620 4.018 1 0 IIAFMO Cc1cc(C[N@H+]2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O ZINC000045192567 563123868 /nfs/dbraw/zinc/12/38/68/563123868.db2.gz MBLQVNRNNONSHE-VWLOTQADSA-N 1 1 442.559 4.078 1 0 IIAFMO C[N@H+](CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045193263 563124063 /nfs/dbraw/zinc/12/40/63/563124063.db2.gz MJWQCWYZIDPTPZ-UHFFFAOYSA-N 1 1 447.560 4.127 1 0 IIAFMO C[N@@H+](CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc43)cc2)cc1 ZINC000045193263 563124064 /nfs/dbraw/zinc/12/40/64/563124064.db2.gz MJWQCWYZIDPTPZ-UHFFFAOYSA-N 1 1 447.560 4.127 1 0 IIAFMO O=S(=O)(Nc1cc2c(cc1O)CC[NH2+]CC2)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000045230539 563126112 /nfs/dbraw/zinc/12/61/12/563126112.db2.gz VLKCHXWSLUYIFL-UHFFFAOYSA-N 1 1 428.941 4.202 1 0 IIAFMO CN1CCN(c2cc[nH+]c3ccc(NC(=O)Nc4ccc5c(c4)CCCC5=O)cc32)CC1 ZINC000045230771 563126242 /nfs/dbraw/zinc/12/62/42/563126242.db2.gz ZFSTZCICJFOCDB-UHFFFAOYSA-N 1 1 429.524 4.150 1 0 IIAFMO CC(C)C[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NC3 ZINC000045349917 563132201 /nfs/dbraw/zinc/13/22/01/563132201.db2.gz IOBJMHIZVYPHEW-HXUWFJFHSA-N 1 1 435.543 4.445 1 0 IIAFMO COCC[N@@H+]1[C@H](C)CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@@H]1C ZINC000058487380 563143626 /nfs/dbraw/zinc/14/36/26/563143626.db2.gz XMSSPOBHGWYFIL-YYDVJCTNSA-N 1 1 439.600 4.336 1 0 IIAFMO O=S(=O)(NC[C@@H](c1ccccc1)[NH+]1CCCCCC1)c1ccc(Br)s1 ZINC000058511460 563143760 /nfs/dbraw/zinc/14/37/60/563143760.db2.gz JNXSTHFEQMMEPV-INIZCTEOSA-N 1 1 443.432 4.406 1 0 IIAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 ZINC000059260771 563146488 /nfs/dbraw/zinc/14/64/88/563146488.db2.gz OSBYOAIKJPMFDA-PXDATVDWSA-N 1 1 433.600 4.104 1 0 IIAFMO CCN1CC[NH+](Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C(C)C)cc3)c2)CC1 ZINC000071295278 563161628 /nfs/dbraw/zinc/16/16/28/563161628.db2.gz IMMOUXZOUPDXQI-UHFFFAOYSA-N 1 1 425.598 4.139 1 0 IIAFMO COc1ccccc1OC[C@H](O)C[N@@H+](C)Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000072182517 563167483 /nfs/dbraw/zinc/16/74/83/563167483.db2.gz JIVNADXFRMEDNH-HXUWFJFHSA-N 1 1 443.975 4.082 1 0 IIAFMO COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CC[NH+](C)CC4)c(F)c3)nn21 ZINC000073157592 563169210 /nfs/dbraw/zinc/16/92/10/563169210.db2.gz DDQSSRAAUWYLCY-UHFFFAOYSA-N 1 1 432.503 4.039 1 0 IIAFMO CC(C)[N@H+]1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000073198376 563169988 /nfs/dbraw/zinc/16/99/88/563169988.db2.gz OEGVJZFGLYQAFE-YADHBBJMSA-N 1 1 448.563 4.086 1 0 IIAFMO Nc1cccc(/C=C/C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c1 ZINC000073389008 563172718 /nfs/dbraw/zinc/17/27/18/563172718.db2.gz IPWNAYSDAGGVPF-CCEZHUSRSA-N 1 1 441.575 4.232 1 0 IIAFMO Cc1cn([C@@H]2CCC[N@@H+](Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O ZINC000095577672 563186336 /nfs/dbraw/zinc/18/63/36/563186336.db2.gz GICHQYPJZXPCMX-LJQANCHMSA-N 1 1 425.916 4.128 1 0 IIAFMO c1coc([C@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000095610678 563194241 /nfs/dbraw/zinc/19/42/41/563194241.db2.gz TXENEMRXNGJVES-DEOSSOPVSA-N 1 1 436.519 4.320 1 0 IIAFMO c1coc([C@@H](c2ccccc2)[NH+]2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000095610679 563194252 /nfs/dbraw/zinc/19/42/52/563194252.db2.gz TXENEMRXNGJVES-XMMPIXPASA-N 1 1 436.519 4.320 1 0 IIAFMO Cc1cc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 ZINC000096929274 563198600 /nfs/dbraw/zinc/19/86/00/563198600.db2.gz DRSXSVOVNDYZLU-OFVILXPXSA-N 1 1 448.611 4.147 1 0 IIAFMO C/C(=C(\F)C(=O)Nc1ccc(-c2ccnc(C(N)=O)c2)cc1)c1ccc2cc[nH+]c(N)c2c1 ZINC000013444931 562986797 /nfs/dbraw/zinc/98/67/97/562986797.db2.gz CCPNEKMUDYHWRU-HYARGMPZSA-N 1 1 441.466 4.317 1 0 IIAFMO C[N@@H+](CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 ZINC000013758594 563004739 /nfs/dbraw/zinc/00/47/39/563004739.db2.gz MIOUTALXIGIGMP-UHFFFAOYSA-N 1 1 428.939 4.313 1 0 IIAFMO O[C@H](Cn1ccc2ccccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576344 563033724 /nfs/dbraw/zinc/03/37/24/563033724.db2.gz KHRFUGBLQLKPKV-SANMLTNESA-N 1 1 425.576 4.409 1 0 IIAFMO CC[C@]12C=C(C(=O)OCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1[N@H+](CCC2)CC4 ZINC000027899158 563048264 /nfs/dbraw/zinc/04/82/64/563048264.db2.gz LMRALHHOCOAWIM-VWNXMTODSA-N 1 1 439.512 4.117 1 0 IIAFMO CC[C@]12C=C(C(=O)OCCCCO[N+](=O)[O-])n3c4ccccc4c4c3[C@H]1[N@@H+](CCC2)CC4 ZINC000027899158 563048265 /nfs/dbraw/zinc/04/82/65/563048265.db2.gz LMRALHHOCOAWIM-VWNXMTODSA-N 1 1 439.512 4.117 1 0 IIAFMO C[C@@H]1CN(c2cccc3cc(F)ccc32)CC[N@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821521 563065306 /nfs/dbraw/zinc/06/53/06/563065306.db2.gz BVWYBVKUPUODDY-DWXRJYCRSA-N 1 1 447.554 4.292 1 0 IIAFMO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+](C(C)C)[C@@H](C)C(N)=O ZINC000034800021 563087145 /nfs/dbraw/zinc/08/71/45/563087145.db2.gz OJGQFAGYVWAAAD-ZDUSSCGKSA-N 1 1 445.926 4.259 1 0 IIAFMO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+](C(C)C)[C@@H](C)C(N)=O ZINC000034800021 563087146 /nfs/dbraw/zinc/08/71/46/563087146.db2.gz OJGQFAGYVWAAAD-ZDUSSCGKSA-N 1 1 445.926 4.259 1 0 IIAFMO O=C(CSC[C@@H]1CCC[N@H+]2CCCC[C@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000036289057 563092588 /nfs/dbraw/zinc/09/25/88/563092588.db2.gz RHVNICICUIGDJK-FXAWDEMLSA-N 1 1 436.581 4.310 1 0 IIAFMO CCc1nc2ccc(C[NH+]3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc2o1 ZINC000036351701 563093428 /nfs/dbraw/zinc/09/34/28/563093428.db2.gz PJPINZQDGHCYRP-UHFFFAOYSA-N 1 1 449.482 4.030 1 0 IIAFMO COc1ccc(OCCC[N@H+](CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC ZINC000040943346 563113610 /nfs/dbraw/zinc/11/36/10/563113610.db2.gz MAWKKMVAIDROIA-UHFFFAOYSA-N 1 1 448.563 4.291 1 0 IIAFMO COc1ccc(OCCC[N@@H+](CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC ZINC000040943346 563113612 /nfs/dbraw/zinc/11/36/12/563113612.db2.gz MAWKKMVAIDROIA-UHFFFAOYSA-N 1 1 448.563 4.291 1 0 IIAFMO CC(=O)Nc1ccc(C[C@H]2[NH2+][C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 ZINC000040979511 563115609 /nfs/dbraw/zinc/11/56/09/563115609.db2.gz JIIHJUDJVZGBPD-DQEYMECFSA-N 1 1 443.572 4.429 1 0 IIAFMO O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCC[NH+]2CCOCC2)c1 ZINC000043120189 563118830 /nfs/dbraw/zinc/11/88/30/563118830.db2.gz QUMNKWHMKZIVEE-UHFFFAOYSA-N 1 1 440.437 4.127 1 0 IIAFMO Cc1[nH+]ccn1Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 ZINC000049033474 563135975 /nfs/dbraw/zinc/13/59/75/563135975.db2.gz FKASQBZKYSZCLL-UHFFFAOYSA-N 1 1 426.524 4.277 1 0 IIAFMO C[N@H+]1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@H]21 ZINC000058648670 563145901 /nfs/dbraw/zinc/14/59/01/563145901.db2.gz WOGXTMUXAKBBQQ-WXFUMESZSA-N 1 1 426.513 4.395 1 0 IIAFMO CCc1[nH+]c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1cccs1 ZINC000061907945 563148902 /nfs/dbraw/zinc/14/89/02/563148902.db2.gz GTYVVZQCJTWZAE-UHFFFAOYSA-N 1 1 448.548 4.253 3 0 IIAFMO CCC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 ZINC000062241835 563152158 /nfs/dbraw/zinc/15/21/58/563152158.db2.gz ZKKDTKNDAYWGBN-UHFFFAOYSA-N 1 1 426.742 4.480 1 0 IIAFMO Clc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000062225099 563152183 /nfs/dbraw/zinc/15/21/83/563152183.db2.gz KXQPTOZBRGBQFT-QHCPKHFHSA-N 1 1 436.991 4.024 1 0 IIAFMO CC1(C)OC(=O)C2(C(c3cccs3)=C(c3ccccc3)[NH2+]N2c2ccccc2)C(=O)O1 ZINC000064516436 563154218 /nfs/dbraw/zinc/15/42/18/563154218.db2.gz WAPKWLZZIHMBFE-LJQANCHMSA-N 1 1 432.501 4.331 1 0 IIAFMO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NC[C@H]1CCCC[N@@H+]1CCC2 ZINC000071341610 563162676 /nfs/dbraw/zinc/16/26/76/563162676.db2.gz VNNXUBVMSLWQDG-LJQANCHMSA-N 1 1 448.611 4.252 1 0 IIAFMO CSCC[C@H](c1nnnn1C1CCCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072141141 563164623 /nfs/dbraw/zinc/16/46/23/563164623.db2.gz OCGVGPTYTOMPEO-OXHGWOFKSA-N 1 1 440.661 4.304 3 0 IIAFMO COc1cc2c3c(c1OC(=O)c1ccccc1)-c1cc4c(cc1C[C@@H]3[N@H+](C)CC2)OCO4 ZINC000072177152 563165956 /nfs/dbraw/zinc/16/59/56/563165956.db2.gz SSAQSEPWOSLHAY-IBGZPJMESA-N 1 1 429.472 4.395 1 0 IIAFMO COc1cc2c3c(c1OC(=O)c1ccccc1)-c1cc4c(cc1C[C@@H]3[N@@H+](C)CC2)OCO4 ZINC000072177152 563165957 /nfs/dbraw/zinc/16/59/57/563165957.db2.gz SSAQSEPWOSLHAY-IBGZPJMESA-N 1 1 429.472 4.395 1 0 IIAFMO CC[N@H+]1CCCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181245 563167129 /nfs/dbraw/zinc/16/71/29/563167129.db2.gz ZJJBZMRNPYYBRV-FQEVSTJZSA-N 1 1 448.571 4.048 1 0 IIAFMO C=Cc1ccccc1Cn1nc(C)c(C[N@H+](C)C[C@@H](O)COc2ccc(OCC)cc2)c1C ZINC000072181699 563167311 /nfs/dbraw/zinc/16/73/11/563167311.db2.gz QNELBWWOJJNNKD-XMMPIXPASA-N 1 1 449.595 4.462 1 0 IIAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000003635823 562937131 /nfs/dbraw/zinc/93/71/31/562937131.db2.gz DLLULNTXJPATBC-HXUWFJFHSA-N 1 1 442.600 4.200 1 0 in-vitro IIAFMO Cn1cc(C2=CC[N@@H+](CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000003976853 562940228 /nfs/dbraw/zinc/94/02/28/562940228.db2.gz HMBHJNCGAIXIKJ-VWLOTQADSA-N 1 1 433.527 4.210 1 0 IIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn21 ZINC000009406514 562970182 /nfs/dbraw/zinc/97/01/82/562970182.db2.gz UGFKZZDZWMYROM-GOSISDBHSA-N 1 1 434.565 4.439 1 0 IIAFMO COc1cc2c(cc1OC)C[N@H+](CCn1c(=O)c3ccccc3nc1-c1ccccc1)CC2 ZINC000013438270 562986067 /nfs/dbraw/zinc/98/60/67/562986067.db2.gz YNBCNARTMALJEM-UHFFFAOYSA-N 1 1 441.531 4.139 1 0 IIAFMO COc1cc2c(cc1OC)C[N@@H+](CCn1c(=O)c3ccccc3nc1-c1ccccc1)CC2 ZINC000013438270 562986068 /nfs/dbraw/zinc/98/60/68/562986068.db2.gz YNBCNARTMALJEM-UHFFFAOYSA-N 1 1 441.531 4.139 1 0 IIAFMO C[N@@H+](Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557075 562993285 /nfs/dbraw/zinc/99/32/85/562993285.db2.gz ZHPQQZJJWUOHFA-JOCHJYFZSA-N 1 1 446.574 4.226 1 0 IIAFMO Oc1ccc2c3c1O[C@H]1C(c4c[nH]c5ccccc54)=CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013821972 563010138 /nfs/dbraw/zinc/01/01/38/563010138.db2.gz KNLMNSUTXWVHPN-HBMTYJCASA-N 1 1 440.543 4.131 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](C[C@@H](C)C(=O)c1ccc(C)cc1)C2 ZINC000013980980 563014219 /nfs/dbraw/zinc/01/42/19/563014219.db2.gz UMARMBAQEGJZMU-IHOQNPOQSA-N 1 1 433.548 4.048 1 0 IIAFMO CNC(=O)N1CC[NH+](Cc2ccc(-c3ccn4c(c3)ncc4-c3ccccc3)cc2)CC1 ZINC000014944987 563015232 /nfs/dbraw/zinc/01/52/32/563015232.db2.gz YGQOGVAIMSUGMK-UHFFFAOYSA-N 1 1 425.536 4.125 1 0 IIAFMO O=C1CCCN1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670824 563035360 /nfs/dbraw/zinc/03/53/60/563035360.db2.gz YWYGXPHDDJVFRM-ISKFKSNPSA-N 1 1 441.978 4.296 1 0 IIAFMO O=C1CCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026670824 563035361 /nfs/dbraw/zinc/03/53/61/563035361.db2.gz YWYGXPHDDJVFRM-ISKFKSNPSA-N 1 1 441.978 4.296 1 0 IIAFMO O=C1SC2(CCCC2)C(=O)N1CCCC[N@H+]1CCCN(c2noc3ccccc32)CC1 ZINC000027197548 563040487 /nfs/dbraw/zinc/04/04/87/563040487.db2.gz FOWNWEAIIITWBW-UHFFFAOYSA-N 1 1 442.585 4.128 1 0 IIAFMO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CCN(C)CCCc1ccccc1 ZINC000028331688 563052547 /nfs/dbraw/zinc/05/25/47/563052547.db2.gz QDLPJKGQYQWZEB-VYKTZEHYSA-N 1 1 431.624 4.369 1 0 IIAFMO CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[N@@H+]1C[C@H]2C[C@@H]1CO2)c1ccccc1 ZINC000028827234 563066730 /nfs/dbraw/zinc/06/67/30/563066730.db2.gz OMTNBICGDXPNJX-OTPAQWSUSA-N 1 1 439.506 4.070 1 0 IIAFMO CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[N@H+]1C[C@H]2C[C@@H]1CO2)c1ccccc1 ZINC000028827234 563066732 /nfs/dbraw/zinc/06/67/32/563066732.db2.gz OMTNBICGDXPNJX-OTPAQWSUSA-N 1 1 439.506 4.070 1 0 IIAFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2 ZINC000029062146 563073762 /nfs/dbraw/zinc/07/37/62/563073762.db2.gz IPGHATJIKSKXQN-UHFFFAOYSA-N 1 1 431.536 4.139 1 0 IIAFMO O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc([C@@H]2CN3CCSC3=[NH+]2)c1 ZINC000029394147 563079125 /nfs/dbraw/zinc/07/91/25/563079125.db2.gz HGGCETLUDIYCKT-INIZCTEOSA-N 1 1 434.443 4.127 1 0 IIAFMO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190533 563092053 /nfs/dbraw/zinc/09/20/53/563092053.db2.gz VQLWORQLQXNPGX-UGKGYDQZSA-N 1 1 444.453 4.070 1 0 IIAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1cccc(O)c1 ZINC000040499266 563104124 /nfs/dbraw/zinc/10/41/24/563104124.db2.gz DFBGQGLHDQXMIG-ZBKJKTKLSA-N 1 1 438.612 4.471 1 0 IIAFMO C[C@H](N)C[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040880746 563109814 /nfs/dbraw/zinc/10/98/14/563109814.db2.gz AGXSWWXHZRAXTP-AWEZNQCLSA-N 1 1 442.445 4.045 1 0 IIAFMO CCCC[N@@H+](Cc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916141 563111343 /nfs/dbraw/zinc/11/13/43/563111343.db2.gz HTECLVGPBIKBCN-JOCHJYFZSA-N 1 1 434.918 4.400 1 0 IIAFMO CCCC[N@@H+](Cc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918684 563111843 /nfs/dbraw/zinc/11/18/43/563111843.db2.gz GMEAJZPKFAOBST-QFIPXVFZSA-N 1 1 434.918 4.400 1 0 IIAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 ZINC000040943528 563113671 /nfs/dbraw/zinc/11/36/71/563113671.db2.gz BAIWKWLUINJQMA-GOSISDBHSA-N 1 1 439.506 4.336 1 0 in-vitro IIAFMO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](C[C@@H]2CCOC2)CC3)cc1 ZINC000049013947 563135256 /nfs/dbraw/zinc/13/52/56/563135256.db2.gz VXQFXXSVHLFFQD-NRFANRHFSA-N 1 1 442.625 4.267 1 0 IIAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(Cl)cc3F)C2)n1C ZINC000049045843 563136562 /nfs/dbraw/zinc/13/65/62/563136562.db2.gz MDHNTQJUKKBCMM-QKKBWIMNSA-N 1 1 447.967 4.327 1 0 IIAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCC3=O)s2)CC1 ZINC000053084058 563141025 /nfs/dbraw/zinc/14/10/25/563141025.db2.gz INRFQTYFEDZXNB-UHFFFAOYSA-N 1 1 427.614 4.370 1 0 IIAFMO COc1ccc2[nH+]c(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1 ZINC000071295269 563161606 /nfs/dbraw/zinc/16/16/06/563161606.db2.gz LBDQEXQDXRMJOX-UHFFFAOYSA-N 1 1 441.413 4.081 1 0 IIAFMO COc1ccccc1OC[C@@H](O)C[N@@H+](C)Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000072182516 563167494 /nfs/dbraw/zinc/16/74/94/563167494.db2.gz JIVNADXFRMEDNH-FQEVSTJZSA-N 1 1 443.975 4.082 1 0 IIAFMO O=C(NCc1ccccc1)[C@@H]1CC[C@]23CC[N@@H+](CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 ZINC000084617686 563174492 /nfs/dbraw/zinc/17/44/92/563174492.db2.gz ZUURCFBMXFSBDG-KEKPKEOLSA-N 1 1 430.592 4.405 1 0 IIAFMO Clc1ccc(OCc2noc(C[C@@H]3CC[N@@H+](CCOCc4ccccc4)C3)n2)cc1 ZINC000084740335 563179024 /nfs/dbraw/zinc/17/90/24/563179024.db2.gz AYUAXSWLGLROIF-IBGZPJMESA-N 1 1 427.932 4.383 1 0 IIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 ZINC000095553823 563181117 /nfs/dbraw/zinc/18/11/17/563181117.db2.gz WFXQSSYJYIVJOQ-UMUMUWHJSA-N 1 1 425.529 4.125 1 0 IIAFMO COCCOc1ccccc1NC(=O)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000095576733 563185987 /nfs/dbraw/zinc/18/59/87/563185987.db2.gz KEWOMAXHGIMGIW-JOCHJYFZSA-N 1 1 437.515 4.400 1 0 IIAFMO OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cncnc3)CCCC[N@@H+]12 ZINC000095874282 563194769 /nfs/dbraw/zinc/19/47/69/563194769.db2.gz GNLMNZNOHRCWHM-KJPPBGDRSA-N 1 1 440.591 4.072 1 0 IIAFMO C[N@@H+](Cc1cnc2ccccn12)C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 ZINC000012029102 562980385 /nfs/dbraw/zinc/98/03/85/562980385.db2.gz QDKAFUNJUARFGI-UHFFFAOYSA-N 1 1 440.551 4.082 1 0 IIAFMO COc1cccc(C[C@]2(CO)CCC[N@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c1 ZINC000012589329 562982810 /nfs/dbraw/zinc/98/28/10/562982810.db2.gz MEMVSHFPBHRFTB-JOCHJYFZSA-N 1 1 436.021 4.223 3 0 IIAFMO COc1cccc(C[C@]2(CO)CCC[N@@H+](Cc3sc(N4CCCC4)nc3Cl)C2)c1 ZINC000012589329 562982811 /nfs/dbraw/zinc/98/28/11/562982811.db2.gz MEMVSHFPBHRFTB-JOCHJYFZSA-N 1 1 436.021 4.223 3 0 IIAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2ccoc21 ZINC000013559415 562993860 /nfs/dbraw/zinc/99/38/60/562993860.db2.gz YFRIJEQZCPTEHD-UHFFFAOYSA-N 1 1 434.496 4.229 1 0 IIAFMO Cc1[nH+]ccn1-c1ccc(COc2cc(F)cc(C3([S@@](C)=O)CCOCC3)c2)cc1 ZINC000013559339 562993873 /nfs/dbraw/zinc/99/38/73/562993873.db2.gz FPDSXNHWRBTRHB-PMERELPUSA-N 1 1 428.529 4.283 1 0 IIAFMO CN(CC[N@@H+](C)CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560145 562994161 /nfs/dbraw/zinc/99/41/61/562994161.db2.gz IOLUHLGDTSFFNV-UHFFFAOYSA-N 1 1 426.388 4.071 1 0 IIAFMO O=C(CC[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 ZINC000013637002 562998338 /nfs/dbraw/zinc/99/83/38/562998338.db2.gz CNDGIAMBNKDVEK-KRWDZBQOSA-N 1 1 430.495 4.045 3 0 IIAFMO O=C1CC[N@H+](CCc2ccccc2)CCN1CCSc1ccc(Br)cc1 ZINC000013661700 562999803 /nfs/dbraw/zinc/99/98/03/562999803.db2.gz LTJNMAPWJSECEG-UHFFFAOYSA-N 1 1 433.415 4.318 3 0 IIAFMO CCCN1c2ccccc2C([C@H]2CCCC[N@@H+]2C)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764003 563005539 /nfs/dbraw/zinc/00/55/39/563005539.db2.gz ZACXBXOUYZFGFI-VWNXMTODSA-N 1 1 447.583 4.173 1 0 IIAFMO CCCN1c2ccccc2C([C@H]2CCCC[N@H+]2C)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764003 563005540 /nfs/dbraw/zinc/00/55/40/563005540.db2.gz ZACXBXOUYZFGFI-VWNXMTODSA-N 1 1 447.583 4.173 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@H+](C[C@H](C)C(=O)c1ccc(C)cc1)C2 ZINC000013980981 563014148 /nfs/dbraw/zinc/01/41/48/563014148.db2.gz UMARMBAQEGJZMU-PXIOFLNLSA-N 1 1 433.548 4.048 1 0 IIAFMO COc1ccc(S(=O)(=O)c2ccc(CN3CC[N@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924586 563025820 /nfs/dbraw/zinc/02/58/20/563025820.db2.gz VFKYCWCBFFUIIU-HXUWFJFHSA-N 1 1 442.625 4.367 1 0 IIAFMO COC(=O)[C@]12CCC[N@H+]1C[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2 ZINC000026578088 563034031 /nfs/dbraw/zinc/03/40/31/563034031.db2.gz DQTPASJHHDKYEQ-IZZNHLLZSA-N 1 1 438.568 4.447 1 0 IIAFMO C[C@H](NC[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1 ZINC000027761013 563046914 /nfs/dbraw/zinc/04/69/14/563046914.db2.gz IKUAJUBZHRXQPW-PTLVVNQVSA-N 1 1 446.595 4.034 1 0 IIAFMO C[C@H](NC[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1 ZINC000027761013 563046916 /nfs/dbraw/zinc/04/69/16/563046916.db2.gz IKUAJUBZHRXQPW-PTLVVNQVSA-N 1 1 446.595 4.034 1 0 IIAFMO O=c1[nH]c2cc(-c3ccccc3)ccc2n1C1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000027882299 563047862 /nfs/dbraw/zinc/04/78/62/563047862.db2.gz CPWDVVKWXXKTBO-JOCHJYFZSA-N 1 1 441.531 4.474 1 0 IIAFMO COc1cc2c(cc1OC)[C@@H](C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 ZINC000027889956 563047992 /nfs/dbraw/zinc/04/79/92/563047992.db2.gz PEVWXJWNPJTIKL-JOCHJYFZSA-N 1 1 436.474 4.159 1 0 IIAFMO C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCC[NH+]3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]12 ZINC000028008425 563049583 /nfs/dbraw/zinc/04/95/83/563049583.db2.gz UGIKUWKKYSFRTQ-VTJKKSGASA-N 1 1 434.621 4.323 1 0 IIAFMO FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc21)[C@H]1CCCC[NH2+]1 ZINC000028527904 563057057 /nfs/dbraw/zinc/05/70/57/563057057.db2.gz YRSRRAAXPPLRKW-HXUWFJFHSA-N 1 1 438.482 4.189 1 0 IIAFMO CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc(C(=O)[O-])c1 ZINC000028564836 563057914 /nfs/dbraw/zinc/05/79/14/563057914.db2.gz WRZADKJELFGQCS-CLJLJLNGSA-N 1 1 446.591 4.474 1 0 IIAFMO CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc(C(=O)[O-])c1 ZINC000028564836 563057916 /nfs/dbraw/zinc/05/79/16/563057916.db2.gz WRZADKJELFGQCS-CLJLJLNGSA-N 1 1 446.591 4.474 1 0 IIAFMO O=C(CSC[C@H]1CCC[N@H+]2CCCC[C@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000036289058 563092583 /nfs/dbraw/zinc/09/25/83/563092583.db2.gz RHVNICICUIGDJK-YLJYHZDGSA-N 1 1 436.581 4.310 1 0 IIAFMO CCC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(=O)NC)c2C1 ZINC000040847668 563107708 /nfs/dbraw/zinc/10/77/08/563107708.db2.gz VZLIWDYGGZDESG-SFHVURJKSA-N 1 1 441.522 4.454 1 0 in-vitro IIAFMO C[N@@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934888 563112561 /nfs/dbraw/zinc/11/25/61/563112561.db2.gz ISEUXOPGKHVZKT-ICSRJNTNSA-N 1 1 448.394 4.081 1 0 IIAFMO C[N@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 ZINC000040934888 563112562 /nfs/dbraw/zinc/11/25/62/563112562.db2.gz ISEUXOPGKHVZKT-ICSRJNTNSA-N 1 1 448.394 4.081 1 0 IIAFMO Cc1c[nH]c2nc[nH+]c(N3C[C@@H](C)N(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12 ZINC000045260183 563127655 /nfs/dbraw/zinc/12/76/55/563127655.db2.gz GRLGLNJPPWPUSU-OKILXGFUSA-N 1 1 443.349 4.160 1 0 IIAFMO COc1cc2[nH+]ccc(OC(=O)c3cccc(I)c3)c2c(OC)c1 ZINC000045299067 563128986 /nfs/dbraw/zinc/12/89/86/563128986.db2.gz ASXIMJDNSOWFDO-UHFFFAOYSA-N 1 1 435.217 4.076 1 0 IIAFMO c1ccc(CNCc2ccc(CN3CC[NH2+]CCCCCc4cccc(n4)CC3)cc2)nc1 ZINC000045318592 563130095 /nfs/dbraw/zinc/13/00/95/563130095.db2.gz QFZFHODNAYEZEY-UHFFFAOYSA-N 1 1 443.639 4.127 1 0 IIAFMO Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)CN5CC[NH+](C)CC5)cc4)cc3)nc21 ZINC000045335302 563131247 /nfs/dbraw/zinc/13/12/47/563131247.db2.gz AMIPVNAMAMGGED-UHFFFAOYSA-N 1 1 439.563 4.391 1 0 IIAFMO CC[C@@H](C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCC3=O)n2C)CC1 ZINC000053231057 563141396 /nfs/dbraw/zinc/14/13/96/563141396.db2.gz CERMMWURJWEJSR-OAQYLSRUSA-N 1 1 438.616 4.037 1 0 IIAFMO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@H+](C3CC3)[C@H]2c2ccc(Cl)cc2)CC1)C(=O)OC ZINC000062213029 563152076 /nfs/dbraw/zinc/15/20/76/563152076.db2.gz RRMBVPYTHPGHKL-NDXORKPFSA-N 1 1 448.007 4.239 1 0 IIAFMO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@@H+](C3CC3)[C@H]2c2ccc(Cl)cc2)CC1)C(=O)OC ZINC000062213029 563152077 /nfs/dbraw/zinc/15/20/77/563152077.db2.gz RRMBVPYTHPGHKL-NDXORKPFSA-N 1 1 448.007 4.239 1 0 IIAFMO Clc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCC[N@H+](C2CCC2)CC1 ZINC000062225062 563152174 /nfs/dbraw/zinc/15/21/74/563152174.db2.gz HIRXBKGMDOMISH-QHCPKHFHSA-N 1 1 436.991 4.024 1 0 IIAFMO O[C@H]1C[N@@H+](C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559928 563156076 /nfs/dbraw/zinc/15/60/76/563156076.db2.gz UVDMQAIODUGIPH-YJPOWDFOSA-N 1 1 431.532 4.271 1 0 IIAFMO O[C@H]1C[N@H+](C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 ZINC000064559928 563156077 /nfs/dbraw/zinc/15/60/77/563156077.db2.gz UVDMQAIODUGIPH-YJPOWDFOSA-N 1 1 431.532 4.271 1 0 IIAFMO O=C(Nc1cccc(OCCCCC[NH+]2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000066259268 563160496 /nfs/dbraw/zinc/16/04/96/563160496.db2.gz UDVJSYFVWSYVIP-UHFFFAOYSA-N 1 1 440.632 4.231 1 0 IIAFMO CN1CCC([N@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000073221224 563170630 /nfs/dbraw/zinc/17/06/30/563170630.db2.gz MWOMEWMABYLMHK-SANMLTNESA-N 1 1 432.543 4.005 1 0 IIAFMO C[NH+]1CCC(N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)CC1 ZINC000073221224 563170632 /nfs/dbraw/zinc/17/06/32/563170632.db2.gz MWOMEWMABYLMHK-SANMLTNESA-N 1 1 432.543 4.005 1 0 IIAFMO C[N@H+]1CCC[C@H]1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095556575 563181525 /nfs/dbraw/zinc/18/15/25/563181525.db2.gz TYFNXKAGLYTLIQ-XESZTULISA-N 1 1 425.529 4.125 1 0 IIAFMO Cc1ccc(Oc2cccc(C[N@@H+]3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1Cl ZINC000095571791 563184557 /nfs/dbraw/zinc/18/45/57/563184557.db2.gz RQVBEYJGUUARAF-IBGZPJMESA-N 1 1 439.943 4.436 1 0 IIAFMO CCCO[C@]12Cc3c4ccccc4[nH]c3[C@]3(C)Oc4c5c(ccc4O)C[C@H]1[N@H+](C)CC[C@]532 ZINC000003823677 562938912 /nfs/dbraw/zinc/93/89/12/562938912.db2.gz RQEWKYAELBNARL-NVSKSXHLSA-N 1 1 430.548 4.401 1 0 IIAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000004424128 562943311 /nfs/dbraw/zinc/94/33/11/562943311.db2.gz BOXRUELCJUEBJH-FBQMUFCQSA-N 1 1 438.612 4.471 1 0 IIAFMO CC(=O)c1cccc(NC(=O)NCCC[N@@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](C)O)c1 ZINC000013443647 562986751 /nfs/dbraw/zinc/98/67/51/562986751.db2.gz IJDYYTNTHROURD-NIRIFSCTSA-N 1 1 437.584 4.105 1 0 IIAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2cc(CN3CCCCC3=O)cs2)CC1 ZINC000013445408 562986906 /nfs/dbraw/zinc/98/69/06/562986906.db2.gz SEMGFDKQHLCMCA-UHFFFAOYSA-N 1 1 427.614 4.370 1 0 IIAFMO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](C[N@@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488476 562989645 /nfs/dbraw/zinc/98/96/45/562989645.db2.gz YURULKGWGZYSBI-DENIHFKCSA-N 1 1 444.453 4.070 1 0 IIAFMO CCN(CCC[N@@H+]1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc21 ZINC000013584502 562994942 /nfs/dbraw/zinc/99/49/42/562994942.db2.gz VIHWGEIFRYBTRT-UHFFFAOYSA-N 1 1 438.593 4.307 1 0 IIAFMO CCN(CCC[N@H+]1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc21 ZINC000013584502 562994944 /nfs/dbraw/zinc/99/49/44/562994944.db2.gz VIHWGEIFRYBTRT-UHFFFAOYSA-N 1 1 438.593 4.307 1 0 IIAFMO CC[N@@H+](CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758607 563004715 /nfs/dbraw/zinc/00/47/15/563004715.db2.gz RXCYMHUQTXMXGO-UHFFFAOYSA-N 1 1 444.938 4.149 1 0 IIAFMO COc1cc(C[C@@H](C)[N@@H+](C)Cc2ccccc2)c(OC)cc1I ZINC000026016286 563028596 /nfs/dbraw/zinc/02/85/96/563028596.db2.gz VUTIOUDXJLIQDY-CQSZACIVSA-N 1 1 425.310 4.371 1 0 IIAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1O ZINC000027559738 563044088 /nfs/dbraw/zinc/04/40/88/563044088.db2.gz WSUCZJGZHUFDQE-IUGBQFMMSA-N 1 1 438.612 4.471 1 0 IIAFMO Cc1ccc2c(c1)[nH]c(=O)n2C1CC[NH+](C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027900822 563048377 /nfs/dbraw/zinc/04/83/77/563048377.db2.gz CSWPXFJLPYOJHN-HNNXBMFYSA-N 1 1 448.350 4.422 1 0 IIAFMO O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000027901051 563048386 /nfs/dbraw/zinc/04/83/86/563048386.db2.gz IBDNNLHNJRDNAM-AWEZNQCLSA-N 1 1 434.323 4.113 1 0 IIAFMO CN1CCN([C@H](CN2CC[NH+](Cc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646090 563060804 /nfs/dbraw/zinc/06/08/04/563060804.db2.gz MQIVRDHELFCOQZ-MUUNZHRXSA-N 1 1 446.614 4.085 1 0 IIAFMO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccc(Oc3ccccc3)cc2)C1 ZINC000028959553 563070685 /nfs/dbraw/zinc/07/06/85/563070685.db2.gz QMIAWYRBODTBCQ-OAQYLSRUSA-N 1 1 440.540 4.479 1 0 IIAFMO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Oc3ccccc3)cc2)C1 ZINC000028959553 563070687 /nfs/dbraw/zinc/07/06/87/563070687.db2.gz QMIAWYRBODTBCQ-OAQYLSRUSA-N 1 1 440.540 4.479 1 0 IIAFMO O=C(NCCC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-n2ccnc2)c1 ZINC000029399017 563079256 /nfs/dbraw/zinc/07/92/56/563079256.db2.gz OHIYEDUJYUSSGN-NRFANRHFSA-N 1 1 435.547 4.478 1 0 IIAFMO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCC[NH+]1CCOCC1 ZINC000034800126 563087269 /nfs/dbraw/zinc/08/72/69/563087269.db2.gz BIFFYWVZRGCPLC-UHFFFAOYSA-N 1 1 446.910 4.276 1 0 IIAFMO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190528 563091979 /nfs/dbraw/zinc/09/19/79/563091979.db2.gz YURULKGWGZYSBI-UGKGYDQZSA-N 1 1 444.453 4.070 1 0 IIAFMO CC(C)(C)C(=O)CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1cnccn1 ZINC000043016769 563116968 /nfs/dbraw/zinc/11/69/68/563116968.db2.gz HHMKNJGZSKBQTL-UHFFFAOYSA-N 1 1 439.947 4.238 1 0 IIAFMO CCC[N@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043021789 563117251 /nfs/dbraw/zinc/11/72/51/563117251.db2.gz WSQNSMNIIQXLQN-AREMUKBSSA-N 1 1 446.639 4.261 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043021789 563117254 /nfs/dbraw/zinc/11/72/54/563117254.db2.gz WSQNSMNIIQXLQN-AREMUKBSSA-N 1 1 446.639 4.261 1 0 IIAFMO COc1ccccc1-c1ccc(CNC(=O)[C@@H](CN2CC[NH+](C)CC2)c2ccccc2)cc1 ZINC000045202442 563125016 /nfs/dbraw/zinc/12/50/16/563125016.db2.gz OVGXCXMZCAUAOH-SANMLTNESA-N 1 1 443.591 4.010 1 0 IIAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C ZINC000058538433 563144148 /nfs/dbraw/zinc/14/41/48/563144148.db2.gz JASDXILVHIDXCQ-IERDGZPVSA-N 1 1 429.977 4.188 1 0 IIAFMO CC(=O)Nc1ccc(CN(C)c2c(C)[nH+]c3ccc(C(=O)N(C)Cc4ccco4)cn32)cc1 ZINC000061903223 563147920 /nfs/dbraw/zinc/14/79/20/563147920.db2.gz AEPFSYQEAVWHFT-UHFFFAOYSA-N 1 1 445.523 4.103 3 0 IIAFMO CC(C)[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 ZINC000062241837 563152169 /nfs/dbraw/zinc/15/21/69/563152169.db2.gz JDJBKUSPSJTQRB-UHFFFAOYSA-N 1 1 426.742 4.478 1 0 IIAFMO Cc1ccccc1NC(=O)Oc1ccc(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000066251326 563159891 /nfs/dbraw/zinc/15/98/91/563159891.db2.gz OABWYXXWSIEQHQ-UHFFFAOYSA-N 1 1 443.547 4.493 1 0 IIAFMO FC(F)(F)c1ccc(C[NH+]2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1 ZINC000071330337 563162476 /nfs/dbraw/zinc/16/24/76/563162476.db2.gz DJGMYIDYBQPJKX-UHFFFAOYSA-N 1 1 427.474 4.430 1 0 IIAFMO COc1ccc2c(c1)c([C@@H]1CC[N@@H+](C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000072176897 563165767 /nfs/dbraw/zinc/16/57/67/563165767.db2.gz DRHAGPVCFUFBDL-CQSZACIVSA-N 1 1 449.370 4.069 1 0 IIAFMO CC[N@H+]1CC[C@@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 ZINC000072176989 563165865 /nfs/dbraw/zinc/16/58/65/563165865.db2.gz WPYFDDYWFOATMX-OAHLLOKOSA-N 1 1 433.371 4.450 1 0 IIAFMO COc1cc(C(=O)N(C/C=C/c2ccccc2)CC[C@@H]2CCC[N@H+]2C)cc(OC)c1OC ZINC000084604846 563174255 /nfs/dbraw/zinc/17/42/55/563174255.db2.gz WQAJMCVGYHWLAI-UBQCRTFRSA-N 1 1 438.568 4.352 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095574730 563185416 /nfs/dbraw/zinc/18/54/16/563185416.db2.gz GZIUGYGQNRNHAD-HSZRJFAPSA-N 1 1 432.612 4.265 1 0 IIAFMO O=c1[nH]c(-c2ccc(F)cc2)c(CC[NH+]2CCN(c3cc(Cl)ccc3Cl)CC2)o1 ZINC000026294427 132225780 /nfs/dbraw/zinc/22/57/80/132225780.db2.gz IZLHPVYUXVLZQS-UHFFFAOYSA-N 1 1 436.314 4.446 1 0 IIAFMO CC[C@H](C)[N@@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1 ZINC000008828498 562964593 /nfs/dbraw/zinc/96/45/93/562964593.db2.gz WHPFGYKPRHEFSL-IBGZPJMESA-N 1 1 448.604 4.037 3 0 IIAFMO COc1cccc2c1N1CC[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 ZINC000013643299 562998636 /nfs/dbraw/zinc/99/86/36/562998636.db2.gz XLHPOAMYVQMRPZ-VWLOTQADSA-N 1 1 443.591 4.495 1 0 IIAFMO C[N@@H+](CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1 ZINC000013742427 563003406 /nfs/dbraw/zinc/00/34/06/563003406.db2.gz RTBUCTZBKMKWAW-UHFFFAOYSA-N 1 1 427.492 4.020 1 0 IIAFMO CC[NH+](CC)[C@@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C)OCO3 ZINC000017252838 563021841 /nfs/dbraw/zinc/02/18/41/563021841.db2.gz FEMIEKUWTKIHRN-XYXGBRQHSA-N 1 1 429.513 4.269 3 0 IIAFMO COc1ccc(S(N)(=O)=O)cc1-c1ccc(C[N@H+]2CCCCC[C@H]2c2ccccc2)[nH]1 ZINC000027552702 563043529 /nfs/dbraw/zinc/04/35/29/563043529.db2.gz GGKGOXNQDZREPO-QHCPKHFHSA-N 1 1 439.581 4.455 1 0 IIAFMO COc1ccc([C@@H](C[N@H+]2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000027733007 563046217 /nfs/dbraw/zinc/04/62/17/563046217.db2.gz OJUFEFYXXALCRR-AZGAKELHSA-N 1 1 444.575 4.093 1 0 IIAFMO CCCCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028522134 563056035 /nfs/dbraw/zinc/05/60/35/563056035.db2.gz YZUKMCNAQHMHIQ-ORZNUPDKSA-N 1 1 430.548 4.353 1 0 IIAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc(Cl)c1F)CC2 ZINC000028522557 563056105 /nfs/dbraw/zinc/05/61/05/563056105.db2.gz UEBSDSYSHPUUBY-IYBDPMFKSA-N 1 1 445.966 4.148 1 0 IIAFMO C[N@H+]1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12 ZINC000028526036 563056874 /nfs/dbraw/zinc/05/68/74/563056874.db2.gz MURSURAGJUIOCO-INIZCTEOSA-N 1 1 433.371 4.278 1 0 IIAFMO COc1ccc2nccc([C@@H]3CN([C@H]4CC[N@@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892429 563068514 /nfs/dbraw/zinc/06/85/14/563068514.db2.gz INUSZQXXBJRUKZ-DFBJGRDBSA-N 1 1 442.519 4.493 1 0 IIAFMO CCc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(-c2cccnc2)n1C)CC3 ZINC000029127297 563074833 /nfs/dbraw/zinc/07/48/33/563074833.db2.gz WSSKPYCMFWWDPQ-UHFFFAOYSA-N 1 1 448.596 4.164 1 0 IIAFMO O=C(NCCC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2nnco2)c1 ZINC000029394661 563079136 /nfs/dbraw/zinc/07/91/36/563079136.db2.gz KFPIFLHWICOLPS-IBGZPJMESA-N 1 1 437.519 4.342 1 0 IIAFMO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc([C@]3(O)CC[N@H+]4CCC[C@@H]4C3)cc21 ZINC000029413596 563079904 /nfs/dbraw/zinc/07/99/04/563079904.db2.gz WHASPDDANATWBF-GJZUVCINSA-N 1 1 446.572 4.477 1 0 IIAFMO Cc1cn(CC[NH+]2CCOCC2)c2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc12 ZINC000029551314 563081961 /nfs/dbraw/zinc/08/19/61/563081961.db2.gz VSRMODZJMVEUKM-UHFFFAOYSA-N 1 1 433.339 4.236 1 0 IIAFMO CC(C)Oc1cc(O)ccc1N1CC[NH+](Cc2cccc(C(=O)N3CCCCC3)c2)CC1 ZINC000029559607 563082317 /nfs/dbraw/zinc/08/23/17/563082317.db2.gz FKQMIFYWERTMQD-UHFFFAOYSA-N 1 1 437.584 4.128 1 0 IIAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3)c3ccccc32)CC1 ZINC000036089393 563090818 /nfs/dbraw/zinc/09/08/18/563090818.db2.gz GEKVZVXSBBDWMH-UHFFFAOYSA-N 1 1 445.954 4.462 1 0 IIAFMO CCC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1 ZINC000040847666 563107687 /nfs/dbraw/zinc/10/76/87/563107687.db2.gz VZLIWDYGGZDESG-GOSISDBHSA-N 1 1 441.522 4.454 1 0 in-vitro IIAFMO CCCC[N@@H+](Cc1ccc(CC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918611 563111858 /nfs/dbraw/zinc/11/18/58/563111858.db2.gz DMOLXTDVULATNN-XMMPIXPASA-N 1 1 428.527 4.309 1 0 IIAFMO Cc1cc(-c2cccc(C[NH2+]C3CCCC3)c2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045226653 563125378 /nfs/dbraw/zinc/12/53/78/563125378.db2.gz UCCIROIDPOFZJG-UHFFFAOYSA-N 1 1 441.641 4.068 1 0 IIAFMO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4nc5ccccc5s4)CC3)c2c1 ZINC000045324913 563130984 /nfs/dbraw/zinc/13/09/84/563130984.db2.gz LCUGSNBFNNYYOF-QHCPKHFHSA-N 1 1 448.592 4.141 1 0 IIAFMO O=C1NCc2ccc3c(c21)C[C@@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000045335820 563131400 /nfs/dbraw/zinc/13/14/00/563131400.db2.gz KRRWQWFEECDVMT-HXUWFJFHSA-N 1 1 433.527 4.341 1 0 IIAFMO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2cc[nH]n2)CC3)cc1 ZINC000049032834 563135827 /nfs/dbraw/zinc/13/58/27/563135827.db2.gz QCDCMDPVHPUROA-UHFFFAOYSA-N 1 1 438.597 4.154 1 0 IIAFMO C[NH+]1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000066259230 563160521 /nfs/dbraw/zinc/16/05/21/563160521.db2.gz INODXWLZQOPUDX-UHFFFAOYSA-N 1 1 440.632 4.183 1 0 IIAFMO O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CC[NH+]6CCOCC6)c5)cc34)c21 ZINC000072139831 563164455 /nfs/dbraw/zinc/16/44/55/563164455.db2.gz RGWMWOOWHJUGFL-GQCTYLIASA-N 1 1 438.531 4.005 1 0 IIAFMO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084708997 563177129 /nfs/dbraw/zinc/17/71/29/563177129.db2.gz XFVGWEJQGGMTKW-HNNXBMFYSA-N 1 1 444.929 4.383 1 0 IIAFMO O=C(NCCCNc1nc(NCc2ccc(F)cc2)[nH+]cc1C1CC1)c1cccs1 ZINC000095559568 563182008 /nfs/dbraw/zinc/18/20/08/563182008.db2.gz LRZDXHKKEGGUBE-UHFFFAOYSA-N 1 1 425.533 4.399 1 0 IIAFMO C[C@@H]1C[N@H+](CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 ZINC000011911284 562979760 /nfs/dbraw/zinc/97/97/60/562979760.db2.gz ZOCMOUXRFBBTDE-YJYMSZOUSA-N 1 1 427.854 4.128 1 0 IIAFMO C[C@@H]1C[N@@H+](CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 ZINC000011911284 562979761 /nfs/dbraw/zinc/97/97/61/562979761.db2.gz ZOCMOUXRFBBTDE-YJYMSZOUSA-N 1 1 427.854 4.128 1 0 IIAFMO O=c1n(CC[NH+]2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn21 ZINC000013447907 562987043 /nfs/dbraw/zinc/98/70/43/562987043.db2.gz MRSMIJNADYUCNK-UHFFFAOYSA-N 1 1 446.501 4.372 1 0 IIAFMO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](C2CCCCCC2)C1 ZINC000013756911 563004509 /nfs/dbraw/zinc/00/45/09/563004509.db2.gz QEFSPTXBNNUABL-INIZCTEOSA-N 1 1 433.980 4.224 1 0 IIAFMO C[C@@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013765980 563005624 /nfs/dbraw/zinc/00/56/24/563005624.db2.gz UUCPSPVEDZDFNM-HXUWFJFHSA-N 1 1 428.584 4.496 1 0 IIAFMO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013765980 563005625 /nfs/dbraw/zinc/00/56/25/563005625.db2.gz UUCPSPVEDZDFNM-HXUWFJFHSA-N 1 1 428.584 4.496 1 0 IIAFMO COc1ccccc1N1CC[NH+](CCN2C(=O)c3ccccc3[C@H]2c2ccccc2)CC1 ZINC000013776801 563005858 /nfs/dbraw/zinc/00/58/58/563005858.db2.gz FKOSGXMANSILLW-AREMUKBSSA-N 1 1 427.548 4.063 1 0 IIAFMO Cc1ccc(-n2cc(C[NH+]3CCN(Cc4nccn4C)CC3)c(-c3cccc(C)c3)n2)cc1 ZINC000019792311 563022989 /nfs/dbraw/zinc/02/29/89/563022989.db2.gz GQYOFTMNGJXJKO-UHFFFAOYSA-N 1 1 440.595 4.207 3 0 IIAFMO C[C@@H](CN1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939257 563026673 /nfs/dbraw/zinc/02/66/73/563026673.db2.gz RDJZKBHLFPKGGZ-NRFANRHFSA-N 1 1 428.584 4.103 1 0 IIAFMO c1nn(-c2ccccc2)c2ncnc(N3CC[NH+]([C@@H](c4ccccc4)c4cccnc4)CC3)c12 ZINC000026504864 563032911 /nfs/dbraw/zinc/03/29/11/563032911.db2.gz WOQKQQKRKFQPGK-VWLOTQADSA-N 1 1 447.546 4.122 1 0 IIAFMO CC(C)(C)NC(=O)O[C@H](CC[NH+]1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1 ZINC000027884368 563047945 /nfs/dbraw/zinc/04/79/45/563047945.db2.gz SSRDZEGALCDRTC-JOCHJYFZSA-N 1 1 441.547 4.114 1 0 IIAFMO COc1ccc2nccc([C@H]3CN([C@@H]4CC[N@@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892423 563068485 /nfs/dbraw/zinc/06/84/85/563068485.db2.gz INUSZQXXBJRUKZ-KBMIEXCESA-N 1 1 442.519 4.493 1 0 IIAFMO COc1ccccc1N1CCN(C(=O)[C@@H]2C[N@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959618 563070737 /nfs/dbraw/zinc/07/07/37/563070737.db2.gz QJDICFDTWUXVNF-FCHUYYIVSA-N 1 1 442.003 4.121 1 0 IIAFMO CCC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034801036 563087424 /nfs/dbraw/zinc/08/74/24/563087424.db2.gz JNVDPIPWLMZECZ-QGZVFWFLSA-N 1 1 427.495 4.193 1 0 in-vitro IIAFMO O=C1NCCc2ccc3c(c21)C[C@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000034841821 563088189 /nfs/dbraw/zinc/08/81/89/563088189.db2.gz DDZGEVLBLXIJKQ-NRFANRHFSA-N 1 1 447.554 4.241 1 0 IIAFMO O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCC[N@@H+](CC3CC3)C2)CC1 ZINC000035861059 563090166 /nfs/dbraw/zinc/09/01/66/563090166.db2.gz AYGDAGGEXLYLEB-KRWDZBQOSA-N 1 1 425.404 4.265 1 0 IIAFMO CC(C)S(=O)(=O)N[C@H]1C[N@@H+](C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1 ZINC000035997789 563090578 /nfs/dbraw/zinc/09/05/78/563090578.db2.gz NEXVKNHJGXACAF-UXHICEINSA-N 1 1 426.504 4.098 1 0 IIAFMO CCc1nc2cc(C[NH+]3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)ccc2o1 ZINC000036351699 563093401 /nfs/dbraw/zinc/09/34/01/563093401.db2.gz QFXCDRSZIXBCQY-UHFFFAOYSA-N 1 1 449.482 4.030 1 0 IIAFMO CN1c2ccccc2[C@]2(C1=O)[N@H+](C)C[C@@H](c1ccc(F)cc1)[C@@]21Cc2ccccc2C1=O ZINC000040898993 563110823 /nfs/dbraw/zinc/11/08/23/563110823.db2.gz ADSYBOQUYZFKJD-ZDJNHPEVSA-N 1 1 426.491 4.152 1 0 IIAFMO CN1c2ccccc2[C@]2(C1=O)[N@@H+](C)C[C@@H](c1ccc(F)cc1)[C@@]21Cc2ccccc2C1=O ZINC000040898993 563110824 /nfs/dbraw/zinc/11/08/24/563110824.db2.gz ADSYBOQUYZFKJD-ZDJNHPEVSA-N 1 1 426.491 4.152 1 0 IIAFMO CCOc1cc(C(=O)NCC[NH+]2CCCCC2)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000045231362 563126236 /nfs/dbraw/zinc/12/62/36/563126236.db2.gz XJPGZYDRAYKDML-UHFFFAOYSA-N 1 1 426.948 4.498 1 0 IIAFMO Cc1[nH]nc2ccc(-c3nnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc12 ZINC000049034010 563136058 /nfs/dbraw/zinc/13/60/58/563136058.db2.gz KRKDQSSYLDUOBP-HNNXBMFYSA-N 1 1 432.475 4.391 1 0 IIAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(Cl)cc3)C2)n1C ZINC000049785223 563139774 /nfs/dbraw/zinc/13/97/74/563139774.db2.gz JASDXILVHIDXCQ-HRAATJIYSA-N 1 1 429.977 4.188 1 0 IIAFMO Oc1ccc(C[C@H]2CNCC[N@@H+]2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000061711151 563147097 /nfs/dbraw/zinc/14/70/97/563147097.db2.gz QJGNPINIOGAPKM-SFHVURJKSA-N 1 1 432.408 4.489 3 0 IIAFMO Oc1ccc(C[C@H]2CNCC[N@H+]2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000061711151 563147099 /nfs/dbraw/zinc/14/70/99/563147099.db2.gz QJGNPINIOGAPKM-SFHVURJKSA-N 1 1 432.408 4.489 3 0 IIAFMO CC1(C)C[C@]2(CCC[N@H+](C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1 ZINC000073137819 563168723 /nfs/dbraw/zinc/16/87/23/563168723.db2.gz DZKYSNWZKZCHOU-DEOSSOPVSA-N 1 1 426.582 4.314 1 0 IIAFMO COc1ccccc1N1CC[NH+](C[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000073273989 563171604 /nfs/dbraw/zinc/17/16/04/563171604.db2.gz NVQUZQNWBJQXMB-XMMPIXPASA-N 1 1 430.548 4.134 1 0 IIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 ZINC000095553822 563181076 /nfs/dbraw/zinc/18/10/76/563181076.db2.gz WFXQSSYJYIVJOQ-UZQMFHLOSA-N 1 1 425.529 4.125 1 0 IIAFMO CN1CCN(c2cc[nH+]c3ccc(NC(=O)Cc4cccc(Cl)c4Cl)cc32)CC1 ZINC000000586016 536424390 /nfs/dbraw/zinc/42/43/90/536424390.db2.gz ZBKBNAKQRVVPHI-UHFFFAOYSA-N 1 1 429.351 4.475 1 0 IIAFMO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3c[nH]nc3-c3ccc(F)cc3)[N@H+]3CCC[C@@]23C1=O ZINC000012314183 562981133 /nfs/dbraw/zinc/98/11/33/562981133.db2.gz RMFCVBYMXICUJN-CHZKFRDHSA-N 1 1 430.527 4.462 3 0 IIAFMO COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@@H]3CCC[N@@H+]3C)c2c1 ZINC000013607609 562997512 /nfs/dbraw/zinc/99/75/12/562997512.db2.gz ZGTSMVDQMGDNRS-KRWDZBQOSA-N 1 1 433.961 4.267 1 0 IIAFMO COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@@H]3CCC[N@H+]3C)c2c1 ZINC000013607609 562997514 /nfs/dbraw/zinc/99/75/14/562997514.db2.gz ZGTSMVDQMGDNRS-KRWDZBQOSA-N 1 1 433.961 4.267 1 0 IIAFMO C[N@@H+]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 ZINC000013661678 562999794 /nfs/dbraw/zinc/99/97/94/562999794.db2.gz QXFCDKZEEPMFAD-IBGZPJMESA-N 1 1 433.415 4.317 3 0 IIAFMO COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013756899 563004557 /nfs/dbraw/zinc/00/45/57/563004557.db2.gz NAIPHDYWZLQDLJ-SFHVURJKSA-N 1 1 441.959 4.092 1 0 IIAFMO O=C1OCCN1CCCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378152 563031233 /nfs/dbraw/zinc/03/12/33/563031233.db2.gz QXTIGKAEHWCSKP-UPVQGACJSA-N 1 1 441.522 4.001 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000027728926 563046131 /nfs/dbraw/zinc/04/61/31/563046131.db2.gz GVQYWTYGEXPKAL-VLIBRDQVSA-N 1 1 431.576 4.284 1 0 IIAFMO Cc1nc2ccc(Br)cn2c(=O)c1CC[N@@H+]1CCc2oc3ccccc3c2C1 ZINC000027859028 563047484 /nfs/dbraw/zinc/04/74/84/563047484.db2.gz BRKWIMBSEICBCU-UHFFFAOYSA-N 1 1 438.325 4.112 1 0 IIAFMO Cc1nc2ccc(Br)cn2c(=O)c1CC[N@H+]1CCc2oc3ccccc3c2C1 ZINC000027859028 563047485 /nfs/dbraw/zinc/04/74/85/563047485.db2.gz BRKWIMBSEICBCU-UHFFFAOYSA-N 1 1 438.325 4.112 1 0 IIAFMO C[NH+]1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1 ZINC000029055244 563073414 /nfs/dbraw/zinc/07/34/14/563073414.db2.gz USPSXPTXIMPAGC-UHFFFAOYSA-N 1 1 434.363 4.119 1 0 IIAFMO CC(C)C[NH+]1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040429632 563103288 /nfs/dbraw/zinc/10/32/88/563103288.db2.gz ACQQTEYDJQCCNU-JOXZBDCSSA-N 1 1 432.693 4.003 1 0 IIAFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)COc3ccccc3)cc1)CC2 ZINC000040899496 563110816 /nfs/dbraw/zinc/11/08/16/563110816.db2.gz GBYDFXOHYQLWKK-UHFFFAOYSA-N 1 1 446.547 4.322 1 0 IIAFMO C[NH+]1CCN(CC(=O)Nc2ccc(-c3csc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 ZINC000045194193 563124155 /nfs/dbraw/zinc/12/41/55/563124155.db2.gz PEJLPMNKKABXKV-UHFFFAOYSA-N 1 1 431.565 4.144 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2cccc3ncccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045254423 563127014 /nfs/dbraw/zinc/12/70/14/563127014.db2.gz MMWFSCPVPRCGOG-XMMPIXPASA-N 1 1 444.623 4.332 1 0 IIAFMO O=C1NCc2ccc3c(c21)C[C@@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000045375123 563133630 /nfs/dbraw/zinc/13/36/30/563133630.db2.gz YJQYGQPSFWVGBA-HXUWFJFHSA-N 1 1 433.527 4.199 1 0 IIAFMO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)[N@H+](CC(=O)NCc1ccccc1)CC2 ZINC000045498641 563134699 /nfs/dbraw/zinc/13/46/99/563134699.db2.gz WQVAQRAJJHVITJ-XMMPIXPASA-N 1 1 430.548 4.162 1 0 IIAFMO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)[N@@H+](CC(=O)NCc1ccccc1)CC2 ZINC000045498641 563134700 /nfs/dbraw/zinc/13/47/00/563134700.db2.gz WQVAQRAJJHVITJ-XMMPIXPASA-N 1 1 430.548 4.162 1 0 IIAFMO CCc1[nH+]c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(C)CCC(C)C ZINC000061907085 563148732 /nfs/dbraw/zinc/14/87/32/563148732.db2.gz ISMKWDIRGIRTQC-UHFFFAOYSA-N 1 1 433.600 4.341 3 0 IIAFMO CCCCn1nnnc1[C@H](CCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072136458 563164146 /nfs/dbraw/zinc/16/41/46/563164146.db2.gz POZQYKSYLAVZGF-JFKODZOBSA-N 1 1 444.627 4.478 3 0 IIAFMO CCCCn1nnnc1[C@@H](CCc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072136457 563164165 /nfs/dbraw/zinc/16/41/65/563164165.db2.gz POZQYKSYLAVZGF-MPUSPQBPSA-N 1 1 444.627 4.478 3 0 IIAFMO O=C(C[N@@H+]1CCC[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1 ZINC000073222877 563170755 /nfs/dbraw/zinc/17/07/55/563170755.db2.gz SYDJFDHCVPRQIP-NRFANRHFSA-N 1 1 434.559 4.416 1 0 IIAFMO O=S1(=O)CCC([C@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084671842 563175337 /nfs/dbraw/zinc/17/53/37/563175337.db2.gz UAWQTTVKSRHYOM-FYYLOGMGSA-N 1 1 446.576 4.311 1 0 IIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 ZINC000095555811 563181406 /nfs/dbraw/zinc/18/14/06/563181406.db2.gz MIKXUARWWNWLNR-DEFALTHMSA-N 1 1 443.519 4.264 1 0 IIAFMO CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CC[N@H+]3CC2CC2)C1 ZINC000095560609 563182278 /nfs/dbraw/zinc/18/22/78/563182278.db2.gz RGBCNQQYTIOMTP-GTUZIGPTSA-N 1 1 446.591 4.013 1 0 IIAFMO Cn1cc(-c2ccc(CN3c4ccccc4[C@@]4(CC[N@H+](C5CCC5)C4)C3=O)c(F)c2)cn1 ZINC000095588838 563189500 /nfs/dbraw/zinc/18/95/00/563189500.db2.gz BQTIQOLOOCOXPC-SANMLTNESA-N 1 1 430.527 4.269 1 0 IIAFMO COc1cc(OC)c(OC)cc1CNc1ccc(C(F)(F)F)c(O[C@H]2CC[N@@H+](C)C2)c1 ZINC000095601409 563192795 /nfs/dbraw/zinc/19/27/95/563192795.db2.gz DTWIWPLNCJRJGN-INIZCTEOSA-N 1 1 440.462 4.426 1 0 IIAFMO OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCC[N@@H+]12 ZINC000095874292 563194728 /nfs/dbraw/zinc/19/47/28/563194728.db2.gz AJQBEYUJIHHKLX-QKDODKLFSA-N 1 1 431.555 4.312 1 0 IIAFMO CN(C)c1cccc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000000581890 562918265 /nfs/dbraw/zinc/91/82/65/562918265.db2.gz FRVJJTAZZDAYNQ-UHFFFAOYSA-N 1 1 439.362 4.189 1 0 IIAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCCCCNCC(F)(F)c1ccccc1)ccc2O ZINC000003799443 562938221 /nfs/dbraw/zinc/93/82/21/562938221.db2.gz HQMPBZLOQVAZHO-UHFFFAOYSA-N 1 1 449.567 4.369 1 0 IIAFMO C[N@@H+](CCCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560157 562994153 /nfs/dbraw/zinc/99/41/53/562994153.db2.gz OKRVZIFVSGDYMZ-UHFFFAOYSA-N 1 1 427.372 4.404 1 0 IIAFMO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1 ZINC000013679974 563000880 /nfs/dbraw/zinc/00/08/80/563000880.db2.gz SXKJNRIJMAGHAV-SANMLTNESA-N 1 1 431.624 4.137 1 0 IIAFMO COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)cn(CC[NH+]3CCOCC3)c21 ZINC000013817360 563009541 /nfs/dbraw/zinc/00/95/41/563009541.db2.gz NGZFHFGSCIGBSV-QFIPXVFZSA-N 1 1 441.616 4.317 1 0 IIAFMO CC(C)=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862662 563013101 /nfs/dbraw/zinc/01/31/01/563013101.db2.gz YAIPVGIZVNJFSG-NVSKSXHLSA-N 1 1 428.532 4.129 1 0 IIAFMO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCCC2)cc1 ZINC000014974875 563016796 /nfs/dbraw/zinc/01/67/96/563016796.db2.gz UDDPLCHZKDHZOM-UHFFFAOYSA-N 1 1 441.915 4.419 1 0 IIAFMO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@H+](C)C[C@@H]1Cc2ccccc2O1 ZINC000020907753 563025238 /nfs/dbraw/zinc/02/52/38/563025238.db2.gz AGDLWWNRAZSBRT-QFIPXVFZSA-N 1 1 440.547 4.042 3 0 IIAFMO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[N@@H+](C)C[C@@H]1Cc2ccccc2O1 ZINC000020907753 563025239 /nfs/dbraw/zinc/02/52/39/563025239.db2.gz AGDLWWNRAZSBRT-QFIPXVFZSA-N 1 1 440.547 4.042 3 0 IIAFMO NC(=O)c1ccc2c(c1)CCO[C@@H]2CC[N@@H+]1CC=C(c2c[nH]c3c2ccc(F)c3F)CC1 ZINC000026503509 563032862 /nfs/dbraw/zinc/03/28/62/563032862.db2.gz JBFPRZFBWYBGPQ-JOCHJYFZSA-N 1 1 437.490 4.338 1 0 IIAFMO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C/I)[N@H+]3C)cc1 ZINC000026834591 563037370 /nfs/dbraw/zinc/03/73/70/563037370.db2.gz JYVUVBBGJVSAKX-DXWKFQSLSA-N 1 1 425.310 4.053 1 0 IIAFMO C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc4ccccc4c3)C2)cc1 ZINC000028475015 563055724 /nfs/dbraw/zinc/05/57/24/563055724.db2.gz FADFRYSUFZCBAP-VWLOTQADSA-N 1 1 431.580 4.175 1 0 IIAFMO C[NH2+]Cc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)c3c2)c1 ZINC000028950095 563069543 /nfs/dbraw/zinc/06/95/43/563069543.db2.gz AJJOCYLKITUOSA-UHFFFAOYSA-N 1 1 439.401 4.181 1 0 IIAFMO C[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC(F)(F)F)cc5[nH]4)c3c2)c1 ZINC000028950095 563069544 /nfs/dbraw/zinc/06/95/44/563069544.db2.gz AJJOCYLKITUOSA-UHFFFAOYSA-N 1 1 439.401 4.181 1 0 IIAFMO COc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1CNC(=O)N1CC[NH+](C)CC1 ZINC000029249319 563077325 /nfs/dbraw/zinc/07/73/25/563077325.db2.gz AZACBQCVYISLJE-UHFFFAOYSA-N 1 1 439.947 4.097 1 0 IIAFMO Cc1ccc2c(ccc3c2O[C@@H](C[NH+]2CCN(c4ccc5ccccc5n4)CC2)CO3)n1 ZINC000038560049 563097964 /nfs/dbraw/zinc/09/79/64/563097964.db2.gz RFMFNQXLWCKMTN-FQEVSTJZSA-N 1 1 426.520 4.053 1 0 IIAFMO Cc1ccc2c(ccc3c2O[C@@H](C[NH+]2CCN(c4ccc5cc(F)ccc5n4)CC2)CO3)n1 ZINC000038800873 563098339 /nfs/dbraw/zinc/09/83/39/563098339.db2.gz NRGWSNZJBSMIMP-FQEVSTJZSA-N 1 1 444.510 4.193 1 0 IIAFMO COc1cc2[nH+]c(NCCCN3CCCC3=O)nc(NC3CCCCCC3)c2cc1OC ZINC000040835276 563107147 /nfs/dbraw/zinc/10/71/47/563107147.db2.gz YGDMNISSNPRRKQ-UHFFFAOYSA-N 1 1 441.576 4.206 1 0 IIAFMO CC(=O)N[C@H](c1ccccc1)[C@H]1CCC[N@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040862678 563108359 /nfs/dbraw/zinc/10/83/59/563108359.db2.gz HRKBVOQGZXOVOY-RPLLCQBOSA-N 1 1 447.623 4.497 1 0 IIAFMO C[NH+]1CCN(CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040975689 563115293 /nfs/dbraw/zinc/11/52/93/563115293.db2.gz ZJSYQEJWUQGGRQ-UHFFFAOYSA-N 1 1 445.542 4.243 1 0 IIAFMO CCC[N@@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043017398 563116957 /nfs/dbraw/zinc/11/69/57/563116957.db2.gz RPRMJDRFAFJTHY-AREMUKBSSA-N 1 1 446.639 4.261 1 0 IIAFMO COC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(CC[N@H+]3CCC[C@H]3C)cc2)cc1 ZINC000043073063 563118150 /nfs/dbraw/zinc/11/81/50/563118150.db2.gz JMFXYGTWEKIBLA-HYBUGGRVSA-N 1 1 442.625 4.180 1 0 IIAFMO Clc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058582871 563145144 /nfs/dbraw/zinc/14/51/44/563145144.db2.gz KXQPTOZBRGBQFT-HSZRJFAPSA-N 1 1 436.991 4.024 1 0 IIAFMO Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000058614492 563145877 /nfs/dbraw/zinc/14/58/77/563145877.db2.gz NYZTYOCWQZDJNH-HXENYBPASA-N 1 1 443.587 4.469 1 0 IIAFMO CCc1[nH+]c2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061928122 563150282 /nfs/dbraw/zinc/15/02/82/563150282.db2.gz ABCNGFNXPVHISJ-UHFFFAOYSA-N 1 1 432.524 4.407 3 0 IIAFMO Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O ZINC000064380884 563152823 /nfs/dbraw/zinc/15/28/23/563152823.db2.gz IECCLXIREHAMIS-UHFFFAOYSA-O 1 1 447.220 4.357 1 0 IIAFMO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@H+]2C1 ZINC000064693655 563156703 /nfs/dbraw/zinc/15/67/03/563156703.db2.gz QIIPLDGFOSWORQ-VZORCSEKSA-N 1 1 427.629 4.095 1 0 IIAFMO Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)C[NH+](C)C)c2)c1 ZINC000066066407 563157113 /nfs/dbraw/zinc/15/71/13/563157113.db2.gz VUSNQNNIKGYUQC-UHFFFAOYSA-N 1 1 449.580 4.138 1 0 IIAFMO OC[C@H]1CCC[N@@H+]1Cc1nc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)ns1 ZINC000066111972 563158929 /nfs/dbraw/zinc/15/89/29/563158929.db2.gz TYTSMIBSPRJKRV-MRXNPFEDSA-N 1 1 447.004 4.197 1 0 IIAFMO OC[C@H]1CCC[N@H+]1Cc1nc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)ns1 ZINC000066111972 563158930 /nfs/dbraw/zinc/15/89/30/563158930.db2.gz TYTSMIBSPRJKRV-MRXNPFEDSA-N 1 1 447.004 4.197 1 0 IIAFMO COc1ccc2c(c1)c([C@H]1CC[N@@H+](C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000072176896 563165761 /nfs/dbraw/zinc/16/57/61/563165761.db2.gz DRHAGPVCFUFBDL-AWEZNQCLSA-N 1 1 449.370 4.069 1 0 IIAFMO CNc1c2nc(-c3ccc(OCC[NH+]4CCCCC4)cc3)[nH]c2ncc1Br ZINC000084616420 563174344 /nfs/dbraw/zinc/17/43/44/563174344.db2.gz FEPKNBFNXRIIAB-UHFFFAOYSA-N 1 1 430.350 4.294 1 0 IIAFMO O=S1(=O)CCC([C@@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084671841 563175390 /nfs/dbraw/zinc/17/53/90/563175390.db2.gz UAWQTTVKSRHYOM-GGAORHGYSA-N 1 1 446.576 4.311 1 0 IIAFMO COCC[NH+](CCOC)Cc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn21 ZINC000095552749 563180880 /nfs/dbraw/zinc/18/08/80/563180880.db2.gz BJBASETWGBTAER-UHFFFAOYSA-N 1 1 437.371 4.415 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095574731 563185414 /nfs/dbraw/zinc/18/54/14/563185414.db2.gz GZIUGYGQNRNHAD-QHCPKHFHSA-N 1 1 432.612 4.265 1 0 IIAFMO O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000095592519 563190566 /nfs/dbraw/zinc/19/05/66/563190566.db2.gz YJBMHZPKGPGZOZ-KRWDZBQOSA-N 1 1 429.775 4.204 1 0 IIAFMO CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc31)C(NN)=[NH+]2 ZINC000013450121 562987243 /nfs/dbraw/zinc/98/72/43/562987243.db2.gz JPKYESBMQSPUMY-UHFFFAOYSA-N 1 1 442.544 4.164 1 0 IIAFMO COc1c(C(=O)NCC[N@@H+]2CCc3ccccc3C2)cc(Br)c2ccccc21 ZINC000013588498 562995949 /nfs/dbraw/zinc/99/59/49/562995949.db2.gz LQOYFQQIZFEVDY-UHFFFAOYSA-N 1 1 439.353 4.399 1 0 IIAFMO COc1c(C(=O)NCC[N@H+]2CCc3ccccc3C2)cc(Br)c2ccccc21 ZINC000013588498 562995951 /nfs/dbraw/zinc/99/59/51/562995951.db2.gz LQOYFQQIZFEVDY-UHFFFAOYSA-N 1 1 439.353 4.399 1 0 IIAFMO Cn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000013613349 562998206 /nfs/dbraw/zinc/99/82/06/562998206.db2.gz GGWUCCLVCATVGO-JAXLGGSGSA-N 1 1 427.568 4.194 1 0 IIAFMO C[N@@H+](CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758603 563004722 /nfs/dbraw/zinc/00/47/22/563004722.db2.gz FZFHDXGTARKYSC-UHFFFAOYSA-N 1 1 428.939 4.313 1 0 IIAFMO COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@@H](C)[N@H+](C)[C@@H](C)C2)c2ccccc2-3)cc1 ZINC000013758978 563004849 /nfs/dbraw/zinc/00/48/49/563004849.db2.gz XYXDCNIRJCYDDL-HDICACEKSA-N 1 1 431.540 4.012 1 0 IIAFMO C[N@H+](Cc1cccs1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802496 563008016 /nfs/dbraw/zinc/00/80/16/563008016.db2.gz BCMVUEDKNGBXFR-UHFFFAOYSA-N 1 1 434.613 4.339 1 0 IIAFMO C[N@@H+](Cc1cccs1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802496 563008017 /nfs/dbraw/zinc/00/80/17/563008017.db2.gz BCMVUEDKNGBXFR-UHFFFAOYSA-N 1 1 434.613 4.339 1 0 IIAFMO C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C[NH+](C)C)c(Br)c3)c2c1 ZINC000013806941 563008503 /nfs/dbraw/zinc/00/85/03/563008503.db2.gz MWAIFRUFCZCDIF-UHFFFAOYSA-N 1 1 426.318 4.322 1 0 IIAFMO O=C1OCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669872 563035299 /nfs/dbraw/zinc/03/52/99/563035299.db2.gz IQYAQOBEDQHMKC-GGAORHGYSA-N 1 1 443.950 4.126 1 0 IIAFMO CCC(=O)Nc1cc(C)c(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)c(OC)c1 ZINC000026750268 563036587 /nfs/dbraw/zinc/03/65/87/563036587.db2.gz SLJFGAPRRZWETF-UHFFFAOYSA-N 1 1 437.584 4.131 1 0 IIAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2CC(c1ccccc1)(c1ccccc1)C(=O)[C@@H]3O5 ZINC000026835353 563037328 /nfs/dbraw/zinc/03/73/28/563037328.db2.gz UCJJLOSRIDCOON-DEQMQSMYSA-N 1 1 437.539 4.227 1 0 IIAFMO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000026971225 563038400 /nfs/dbraw/zinc/03/84/00/563038400.db2.gz GJFLZGCDXSDABO-HVQBEUSNSA-N 1 1 443.587 4.477 1 0 IIAFMO C[C@H](Cc1ccccc1)[NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000027557055 563043820 /nfs/dbraw/zinc/04/38/20/563043820.db2.gz ZXUDBFQKQVOQJT-OAQYLSRUSA-N 1 1 442.611 4.366 1 0 IIAFMO COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000027720964 563045834 /nfs/dbraw/zinc/04/58/34/563045834.db2.gz GVQYWTYGEXPKAL-IFTKILCFSA-N 1 1 431.576 4.284 1 0 IIAFMO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 ZINC000028817455 563064620 /nfs/dbraw/zinc/06/46/20/563064620.db2.gz QCBFARBZOKXJLH-SFHVURJKSA-N 1 1 437.503 4.198 1 0 IIAFMO O=C1NCN(c2ccccc2)C12CC[NH+](C(c1ccccc1F)c1ccccc1F)CC2 ZINC000028886209 563068139 /nfs/dbraw/zinc/06/81/39/563068139.db2.gz GPNRKVNAMNPYNQ-UHFFFAOYSA-N 1 1 433.502 4.483 1 0 IIAFMO CN1CCN(c2cccc3ccc(OCCOc4ccc5[nH]cc(CC[NH3+])c5c4)cc32)CC1 ZINC000029208366 563076513 /nfs/dbraw/zinc/07/65/13/563076513.db2.gz CCEYDGKRXQRJOJ-UHFFFAOYSA-N 1 1 444.579 4.032 1 0 in-vitro IIAFMO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000029308254 563077456 /nfs/dbraw/zinc/07/74/56/563077456.db2.gz VFUDBKCHSYKJLA-JEHOKHLTSA-N 1 1 446.664 4.483 1 0 IIAFMO CC(C)[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841826 563088155 /nfs/dbraw/zinc/08/81/55/563088155.db2.gz FLYMLAQXBDNKOX-HXUWFJFHSA-N 1 1 435.543 4.240 1 0 IIAFMO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190531 563092044 /nfs/dbraw/zinc/09/20/44/563092044.db2.gz VQLWORQLQXNPGX-SIKLNZKXSA-N 1 1 444.453 4.070 1 0 IIAFMO C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 ZINC000036270923 563092458 /nfs/dbraw/zinc/09/24/58/563092458.db2.gz YGQAUDOSACJSSX-LMCOJAPRSA-N 1 1 447.316 4.463 1 0 IIAFMO CC(=O)N[C@H](c1ccccc1)[C@@H]1CCC[N@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040862680 563108389 /nfs/dbraw/zinc/10/83/89/563108389.db2.gz HRKBVOQGZXOVOY-SHQCIBLASA-N 1 1 447.623 4.497 1 0 IIAFMO O=c1cc(OCC[NH2+]C2CCCCC2)cc2oc(-c3ccc4c(c3)OCCO4)cc(O)c1-2 ZINC000040938918 563113221 /nfs/dbraw/zinc/11/32/21/563113221.db2.gz IVTZFBCLGOLHDY-UHFFFAOYSA-N 1 1 437.492 4.238 1 0 IIAFMO O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCC[NH2+]C3CCCCC3)cc(O)c12 ZINC000040938918 563113223 /nfs/dbraw/zinc/11/32/23/563113223.db2.gz IVTZFBCLGOLHDY-UHFFFAOYSA-N 1 1 437.492 4.238 1 0 IIAFMO CCC[N@@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043120029 563118751 /nfs/dbraw/zinc/11/87/51/563118751.db2.gz SSHCPHXGSFGAOS-DEOSSOPVSA-N 1 1 432.612 4.265 1 0 IIAFMO OCC[NH+]1CCN(Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)CC1 ZINC000045190557 563123634 /nfs/dbraw/zinc/12/36/34/563123634.db2.gz HOTWLMAMRSOSFQ-UHFFFAOYSA-N 1 1 430.527 4.146 1 0 IIAFMO Cc1cccc2nc(-c3ccc(-c4cccc(C[NH2+]CCCNS(C)(=O)=O)c4)cc3)[nH]c21 ZINC000045194580 563124278 /nfs/dbraw/zinc/12/42/78/563124278.db2.gz OLRBKDOGLXWSOM-UHFFFAOYSA-N 1 1 448.592 4.234 1 0 IIAFMO CN(CCc1ccccc1)c1ncc(-c2cccc(CNCC[C@H]3CCC[N@@H+]3C)c2)cn1 ZINC000045229040 563125855 /nfs/dbraw/zinc/12/58/55/563125855.db2.gz YHSDVFHRWCKOOT-AREMUKBSSA-N 1 1 429.612 4.396 1 0 IIAFMO CN(CCc1ccccc1)c1ncc(-c2cccc(CNCC[C@H]3CCC[N@H+]3C)c2)cn1 ZINC000045229040 563125856 /nfs/dbraw/zinc/12/58/56/563125856.db2.gz YHSDVFHRWCKOOT-AREMUKBSSA-N 1 1 429.612 4.396 1 0 IIAFMO Cc1ccccc1-n1c2ccccc2n(CC[NH+]2CCN(c3ccccc3C)CC2)c1=O ZINC000053194102 563141174 /nfs/dbraw/zinc/14/11/74/563141174.db2.gz YKWLQTJNNWZMOA-UHFFFAOYSA-N 1 1 426.564 4.231 1 0 IIAFMO Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+](=O)c2cc(Cl)ccc2n1O ZINC000064746235 563156805 /nfs/dbraw/zinc/15/68/05/563156805.db2.gz GSFLBHXWITYSRU-UHFFFAOYSA-O 1 1 434.903 4.317 1 0 IIAFMO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c2)CC1 ZINC000072113345 563163542 /nfs/dbraw/zinc/16/35/42/563163542.db2.gz YYJJFHYUHFSWLB-UHFFFAOYSA-N 1 1 425.532 4.243 1 0 IIAFMO CCCC[NH2+]Cc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1 ZINC000072175785 563165486 /nfs/dbraw/zinc/16/54/86/563165486.db2.gz KTAZYXNCDMWHDB-UHFFFAOYSA-N 1 1 427.512 4.462 1 0 IIAFMO CCCC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1 ZINC000072175785 563165487 /nfs/dbraw/zinc/16/54/87/563165487.db2.gz KTAZYXNCDMWHDB-UHFFFAOYSA-N 1 1 427.512 4.462 1 0 IIAFMO C[N@H+]1C[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095577547 563186406 /nfs/dbraw/zinc/18/64/06/563186406.db2.gz VBIRYHXDBSIJGC-MEBAVKDDSA-N 1 1 440.547 4.205 1 0 IIAFMO Cc1cc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 ZINC000096929264 563198552 /nfs/dbraw/zinc/19/85/52/563198552.db2.gz HOWBQLKTQUEXHG-RDPSFJRHSA-N 1 1 429.568 4.496 1 0 IIAFMO CC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000006018976 562945887 /nfs/dbraw/zinc/94/58/87/562945887.db2.gz ADUYWCQHBUMOPT-CSZVXOJQSA-N 1 1 440.543 4.070 1 0 IIAFMO CSc1ccccc1C(=O)[C@H]1CCC[N@@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000013596450 562996684 /nfs/dbraw/zinc/99/66/84/562996684.db2.gz DFKCKOFQOFLWAQ-IBGZPJMESA-N 1 1 435.593 4.301 3 0 IIAFMO C[N@@H+]1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12 ZINC000013607558 562997441 /nfs/dbraw/zinc/99/74/41/562997441.db2.gz VCOQJPVSRODBSW-INIZCTEOSA-N 1 1 448.386 4.368 1 0 IIAFMO C[N@H+]1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12 ZINC000013607558 562997443 /nfs/dbraw/zinc/99/74/43/562997443.db2.gz VCOQJPVSRODBSW-INIZCTEOSA-N 1 1 448.386 4.368 1 0 IIAFMO c1[nH]c2ccc(-n3cnnc3)cc2c1CCCN1CCC([NH2+][C@H]2CCc3ccccc32)CC1 ZINC000013802559 563008005 /nfs/dbraw/zinc/00/80/05/563008005.db2.gz MOYKUUSYBCKGFS-MHZLTWQESA-N 1 1 440.595 4.423 1 0 IIAFMO Brc1cccc(Nc2ncnc3cc4[nH]cc(C[NH+]5CCOCC5)c4cc32)c1 ZINC000021289260 563025298 /nfs/dbraw/zinc/02/52/98/563025298.db2.gz GQMMJLLDUVOKED-UHFFFAOYSA-N 1 1 438.329 4.449 1 0 IIAFMO C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000026383899 563031550 /nfs/dbraw/zinc/03/15/50/563031550.db2.gz NRYVVKQFWADNAT-UNMCSNQZSA-N 1 1 448.563 4.088 1 0 IIAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2CC(c1ccccc1)(c1ccccc1)C(=O)[C@@H]3O5 ZINC000026835350 563037349 /nfs/dbraw/zinc/03/73/49/563037349.db2.gz UCJJLOSRIDCOON-BIQRORRISA-N 1 1 437.539 4.227 1 0 IIAFMO CN(C(=O)C(c1cccs1)c1cccs1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027741611 563046495 /nfs/dbraw/zinc/04/64/95/563046495.db2.gz ULCRRMNULADPFF-RBUKOAKNSA-N 1 1 426.607 4.208 1 0 IIAFMO CC[N@@H+](CCCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034479294 563086282 /nfs/dbraw/zinc/08/62/82/563086282.db2.gz NGERZXQKWVCCOB-QGZVFWFLSA-N 1 1 427.495 4.193 1 0 IIAFMO CN(C)CC[NH2+][C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804193 563087816 /nfs/dbraw/zinc/08/78/16/563087816.db2.gz QJBRFCROHHUSOP-GOSISDBHSA-N 1 1 447.423 4.233 1 0 IIAFMO O=C1NCCc2ccc3c(c21)C[C@@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000034841819 563088175 /nfs/dbraw/zinc/08/81/75/563088175.db2.gz DDZGEVLBLXIJKQ-OAQYLSRUSA-N 1 1 447.554 4.241 1 0 IIAFMO CC(C)CN(Cc1cn2c(cccc2N2CC[NH+](C)CC2)n1)[C@H]1CCCc2cccnc21 ZINC000038216548 563097020 /nfs/dbraw/zinc/09/70/20/563097020.db2.gz PTROCZWZGUYFHN-QHCPKHFHSA-N 1 1 432.616 4.017 1 0 IIAFMO Cc1[nH+]ccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000040940478 563113487 /nfs/dbraw/zinc/11/34/87/563113487.db2.gz NIMYXAUZJNYXPR-UHFFFAOYSA-N 1 1 445.972 4.026 1 0 IIAFMO O=c1ccc(-n2ccc3ccccc32)nn1CCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000040973444 563115005 /nfs/dbraw/zinc/11/50/05/563115005.db2.gz UMAQCWHYWAXREE-UHFFFAOYSA-N 1 1 447.970 4.053 1 0 IIAFMO CC1=C2C[C@H]3[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)C[N@H+]1C ZINC000042803959 563115742 /nfs/dbraw/zinc/11/57/42/563115742.db2.gz GRTDQRFJWHCECY-SAYBQXENSA-N 1 1 445.688 4.234 1 0 IIAFMO C[N@@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1 ZINC000045188651 563123155 /nfs/dbraw/zinc/12/31/55/563123155.db2.gz YVSLOXDPXJVXSW-UHFFFAOYSA-N 1 1 434.515 4.279 1 0 IIAFMO OCC[NH+]1CCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 ZINC000045302243 563129353 /nfs/dbraw/zinc/12/93/53/563129353.db2.gz ZBJIDEIQLOCFSC-UHFFFAOYSA-N 1 1 430.527 4.146 1 0 IIAFMO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](C[C@H]2CCOC2)CC3)cc1 ZINC000049013950 563135269 /nfs/dbraw/zinc/13/52/69/563135269.db2.gz VXQFXXSVHLFFQD-OAQYLSRUSA-N 1 1 442.625 4.267 1 0 IIAFMO C[C@@H]1CCC[N@H+]1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O ZINC000059114798 563146261 /nfs/dbraw/zinc/14/62/61/563146261.db2.gz SPKOQCHHYOCMGR-HXUWFJFHSA-N 1 1 431.580 4.072 1 0 IIAFMO Oc1ccc2[nH]c(C[NH+]3CCC(Cc4ccc(I)cc4)CC3)nc2c1 ZINC000064528012 563154653 /nfs/dbraw/zinc/15/46/53/563154653.db2.gz SAFXWXOHINAWTK-UHFFFAOYSA-N 1 1 447.320 4.328 1 0 IIAFMO CCOc1ccc(OC[C@H](O)C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 ZINC000072181554 563167227 /nfs/dbraw/zinc/16/72/27/563167227.db2.gz MPCVRVWGWONZFJ-HSZRJFAPSA-N 1 1 437.584 4.127 1 0 IIAFMO CC[N@H+]1CCC[C@@H](N2CC[C@@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)C1 ZINC000073224499 563171075 /nfs/dbraw/zinc/17/10/75/563171075.db2.gz IQJWKDBLIXZGGV-JIPXPUAJSA-N 1 1 446.570 4.395 1 0 IIAFMO CCN1CCC[C@@H]([N@@H+]2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 ZINC000073224499 563171076 /nfs/dbraw/zinc/17/10/76/563171076.db2.gz IQJWKDBLIXZGGV-JIPXPUAJSA-N 1 1 446.570 4.395 1 0 IIAFMO CCN1CCC[C@@H]([N@H+]2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 ZINC000073224499 563171077 /nfs/dbraw/zinc/17/10/77/563171077.db2.gz IQJWKDBLIXZGGV-JIPXPUAJSA-N 1 1 446.570 4.395 1 0 IIAFMO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@H+]4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)c1 ZINC000095874428 563194739 /nfs/dbraw/zinc/19/47/39/563194739.db2.gz BDBWBOOYTAQCOQ-HZFUHODCSA-N 1 1 427.592 4.482 1 0 IIAFMO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@H+]4CCCCN(Cc5cccnc5)C[C@@H]34)cc2)c1 ZINC000095873906 563194778 /nfs/dbraw/zinc/19/47/78/563194778.db2.gz CGMZDTLHIXRJMO-HZFUHODCSA-N 1 1 427.592 4.482 1 0 IIAFMO Cc1cc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 ZINC000096929275 563198569 /nfs/dbraw/zinc/19/85/69/563198569.db2.gz DRSXSVOVNDYZLU-SQJMNOBHSA-N 1 1 448.611 4.147 1 0 IIAFMO