smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C(=O)NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000013608786 562997566 /nfs/dbraw/zinc/99/75/66/562997566.db2.gz BHCGEYUCUMFGQX-SNAWJCMRSA-N 1 2 434.367 4.110 1 0 IIAFLO CSc1ncccc1C(=O)NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000020997067 563025235 /nfs/dbraw/zinc/02/52/35/563025235.db2.gz ACTLCBPVCCLOFU-JOCHJYFZSA-N 1 2 437.540 4.308 1 0 IIAFLO CSc1ncccc1C(=O)NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1 ZINC000020997067 563025236 /nfs/dbraw/zinc/02/52/36/563025236.db2.gz ACTLCBPVCCLOFU-JOCHJYFZSA-N 1 2 437.540 4.308 1 0 IIAFLO C[NH+](C)CCNC(=O)c1ccc2c(c1)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000028714097 563063216 /nfs/dbraw/zinc/06/32/16/563063216.db2.gz DAQJFQYDOSFCHZ-UHFFFAOYSA-N 1 2 438.531 4.312 1 0 IIAFLO C[NH+](C)CCNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000028714097 563063219 /nfs/dbraw/zinc/06/32/19/563063219.db2.gz DAQJFQYDOSFCHZ-UHFFFAOYSA-N 1 2 438.531 4.312 1 0 IIAFLO COc1ccc(C[NH+]2CCN([C@@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000039238996 563098929 /nfs/dbraw/zinc/09/89/29/563098929.db2.gz LEMLVVIAHJNKGQ-SVBPBHIXSA-N 1 2 432.564 4.296 1 0 IIAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245393 563126454 /nfs/dbraw/zinc/12/64/54/563126454.db2.gz AWLLLUUZEDOUOR-TZIWHRDSSA-N 1 2 440.551 4.097 1 0 IIAFLO C[C@H](C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O ZINC000053113405 563141079 /nfs/dbraw/zinc/14/10/79/563141079.db2.gz RPADCEVSPXUEKK-MRXNPFEDSA-N 1 2 438.399 4.213 1 0 IIAFLO OC1(c2ccc3c(c2)C[N@@H+](Cc2ccccn2)CCO3)CCN(c2ccccc2F)CC1 ZINC000055370650 563142587 /nfs/dbraw/zinc/14/25/87/563142587.db2.gz NGPXSFBVNSNBCC-UHFFFAOYSA-N 1 2 433.527 4.103 1 0 IIAFLO OC1(c2ccc3c(c2)C[N@H+](Cc2ccccn2)CCO3)CCN(c2ccccc2F)CC1 ZINC000055370650 563142588 /nfs/dbraw/zinc/14/25/88/563142588.db2.gz NGPXSFBVNSNBCC-UHFFFAOYSA-N 1 2 433.527 4.103 1 0 IIAFLO Fc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3cccc(Cl)c3)C4)CC2)cc1 ZINC000021640379 526352013 /nfs/dbraw/zinc/35/20/13/526352013.db2.gz ZNSUFRQYUOLTTD-UHFFFAOYSA-N 1 2 437.950 4.154 1 0 IIAFLO Fc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3cccc(Cl)c3)C4)CC2)cc1 ZINC000021640379 526352018 /nfs/dbraw/zinc/35/20/18/526352018.db2.gz ZNSUFRQYUOLTTD-UHFFFAOYSA-N 1 2 437.950 4.154 1 0 IIAFLO COc1cccc(C(=O)NC/C=C/C[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)c1 ZINC000013608788 562997618 /nfs/dbraw/zinc/99/76/18/562997618.db2.gz KOJQTECQJQQSSZ-NSCUHMNNSA-N 1 2 434.367 4.110 1 0 IIAFLO Nc1nc(NC2Cc3ccccc3C2)nc(NCCCc2c(O)cc(Cl)cc2Cl)[nH+]1 ZINC000013800856 563007740 /nfs/dbraw/zinc/00/77/40/563007740.db2.gz SSIGKQGZOJLDLR-UHFFFAOYSA-N 1 2 445.354 4.090 1 0 IIAFLO Nc1nc(NCCCc2c(O)cc(Cl)cc2Cl)nc(NC2Cc3ccccc3C2)[nH+]1 ZINC000013800856 563007741 /nfs/dbraw/zinc/00/77/41/563007741.db2.gz SSIGKQGZOJLDLR-UHFFFAOYSA-N 1 2 445.354 4.090 1 0 IIAFLO Nc1nc(NCCCc2c(O)cc(Cl)cc2Cl)[nH+]c(NC2Cc3ccccc3C2)n1 ZINC000013800856 563007743 /nfs/dbraw/zinc/00/77/43/563007743.db2.gz SSIGKQGZOJLDLR-UHFFFAOYSA-N 1 2 445.354 4.090 1 0 IIAFLO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(Cl)cc2)[C@H](O)[C@@H]1O ZINC000013809509 563008858 /nfs/dbraw/zinc/00/88/58/563008858.db2.gz LJEYLEOLOKYAQZ-HYYMDVBZSA-N 1 2 436.899 4.134 1 0 IIAFLO COc1ccc([C@H]2C=CC[N@H+](Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018062410 563022163 /nfs/dbraw/zinc/02/21/63/563022163.db2.gz QOOLCJGHOYZJRW-RUZDIDTESA-N 1 2 431.511 4.371 3 0 IIAFLO COc1ccc([C@H]2C=CC[N@@H+](Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018062410 563022165 /nfs/dbraw/zinc/02/21/65/563022165.db2.gz QOOLCJGHOYZJRW-RUZDIDTESA-N 1 2 431.511 4.371 3 0 IIAFLO CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2c[nH+]c[nH]2)cc1 ZINC000026269051 563030361 /nfs/dbraw/zinc/03/03/61/563030361.db2.gz JFQKMNMVYDRZMH-UHFFFAOYSA-N 1 2 431.533 4.161 1 0 IIAFLO CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2c[nH]c[nH+]2)cc1 ZINC000026269051 563030362 /nfs/dbraw/zinc/03/03/62/563030362.db2.gz JFQKMNMVYDRZMH-UHFFFAOYSA-N 1 2 431.533 4.161 1 0 IIAFLO O=C(CN1CCSC1)Nc1cc(CO)cc(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000026720106 563035612 /nfs/dbraw/zinc/03/56/12/563035612.db2.gz SHRIBDHPQWTHAC-UHFFFAOYSA-N 1 2 428.945 4.069 1 0 IIAFLO O=C([C@@H](c1ccccc1)C1CCCC1)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@@H]1CO ZINC000026980048 563038520 /nfs/dbraw/zinc/03/85/20/563038520.db2.gz NVFZUNWPVQAWLB-BVAGGSTKSA-N 1 2 429.564 4.151 1 0 IIAFLO O=C(Cc1ccccc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027408560 563041840 /nfs/dbraw/zinc/04/18/40/563041840.db2.gz FRWLIKCCPAPJPP-SANMLTNESA-N 1 2 431.967 4.310 1 0 IIAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@@H]1c1ccc(OC)c(OC)c1)CCCCC3 ZINC000028968738 563071194 /nfs/dbraw/zinc/07/11/94/563071194.db2.gz NIYBNENPLJFRIF-OAQYLSRUSA-N 1 2 438.524 4.311 1 0 IIAFLO CCCOc1ccc2c(C)cc(=O)oc2c1C[NH+]1CCN(c2ccc(C(C)=O)cc2)CC1 ZINC000029064112 563073867 /nfs/dbraw/zinc/07/38/67/563073867.db2.gz KLHWZNMQANPUJG-UHFFFAOYSA-N 1 2 434.536 4.415 1 0 IIAFLO CCCOC(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2cc[nH+]c2)cc1 ZINC000029341737 563078565 /nfs/dbraw/zinc/07/85/65/563078565.db2.gz ZSCWBXSSDLNENA-DEOSSOPVSA-N 1 2 438.524 4.261 1 0 IIAFLO CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cc[nH+]c2)n1 ZINC000036143688 563091280 /nfs/dbraw/zinc/09/12/80/563091280.db2.gz JLKRUPGMWLSXDU-NRFANRHFSA-N 1 2 444.624 4.155 1 0 IIAFLO O=S(=O)(c1ccccc1)N(CCN(Cc1c[nH+]c[nH]1)c1ccccc1)Cc1ccccc1 ZINC000036478441 563095582 /nfs/dbraw/zinc/09/55/82/563095582.db2.gz KNDMJIIXUMWMMG-UHFFFAOYSA-N 1 2 446.576 4.307 1 0 IIAFLO O=S(=O)(c1ccccc1)N(CCN(Cc1c[nH]c[nH+]1)c1ccccc1)Cc1ccccc1 ZINC000036478441 563095583 /nfs/dbraw/zinc/09/55/83/563095583.db2.gz KNDMJIIXUMWMMG-UHFFFAOYSA-N 1 2 446.576 4.307 1 0 IIAFLO COc1ccc2c(c1)[nH+]ccc2OCc1nnc2ccc(-c3cc(F)c(F)c(F)c3)nn21 ZINC000040431067 563103599 /nfs/dbraw/zinc/10/35/99/563103599.db2.gz MLHUEVZLHPFKKC-UHFFFAOYSA-N 1 2 437.381 4.344 1 0 IIAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245392 563126458 /nfs/dbraw/zinc/12/64/58/563126458.db2.gz AWLLLUUZEDOUOR-PZJWPPBQSA-N 1 2 440.551 4.097 1 0 IIAFLO C[C@@H](CC(=O)N(C)C)CC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045337900 563131688 /nfs/dbraw/zinc/13/16/88/563131688.db2.gz IZXYJNVWSOPVJL-DFBJGRDBSA-N 1 2 442.003 4.078 1 0 IIAFLO [NH3+]Cc1cc(C(=O)[O-])ccc1C[N@H+](Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066100350 563158177 /nfs/dbraw/zinc/15/81/77/563158177.db2.gz WYZPIVWJYBMBAN-HSZRJFAPSA-N 1 2 441.535 4.195 1 0 IIAFLO [NH3+]Cc1cc(C(=O)[O-])ccc1C[N@@H+](Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066100350 563158178 /nfs/dbraw/zinc/15/81/78/563158178.db2.gz WYZPIVWJYBMBAN-HSZRJFAPSA-N 1 2 441.535 4.195 1 0 IIAFLO COc1ccccc1N1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072186357 563168264 /nfs/dbraw/zinc/16/82/64/563168264.db2.gz ZOOMOAJHSVDRKI-QFIPXVFZSA-N 1 2 428.458 4.416 1 0 IIAFLO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)cc1Cl ZINC000095565979 563183408 /nfs/dbraw/zinc/18/34/08/563183408.db2.gz XSLQZKHCSLBRLZ-UHFFFAOYSA-N 1 2 433.339 4.116 3 0 IIAFLO CC(=O)Nc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Sc1ccc(C)cc1 ZINC000002923141 534683911 /nfs/dbraw/zinc/68/39/11/534683911.db2.gz LNBFXCVGIUTEPJ-UHFFFAOYSA-N 1 2 446.576 4.462 1 0 IIAFLO O=C(C(c1ccccc1)c1ccccc1)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@H]1CO ZINC000013446940 562987019 /nfs/dbraw/zinc/98/70/19/562987019.db2.gz AZBFZNAFWMCMQD-DEOSSOPVSA-N 1 2 437.543 4.009 1 0 IIAFLO O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2cc(C(F)(F)F)cc[nH+]2)C1 ZINC000014973991 563016706 /nfs/dbraw/zinc/01/67/06/563016706.db2.gz IQKBIVOAMIDDFT-GFCCVEGCSA-N 1 2 429.240 4.263 1 0 IIAFLO Cc1cc(N2CCC[C@H]2COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)[nH+]c2ccccc12 ZINC000026573559 563033467 /nfs/dbraw/zinc/03/34/67/563033467.db2.gz LCWSMAYCMOXMRX-PGRDOPGGSA-N 1 2 447.560 4.485 1 0 IIAFLO CC(=O)Nc1cc(Cl)ccc1CCC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530841 563057561 /nfs/dbraw/zinc/05/75/61/563057561.db2.gz FWVOMEZEEKWWMX-MRXNPFEDSA-N 1 2 431.939 4.103 1 0 IIAFLO CC(=O)Nc1cc(Cl)ccc1CCC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530841 563057562 /nfs/dbraw/zinc/05/75/62/563057562.db2.gz FWVOMEZEEKWWMX-MRXNPFEDSA-N 1 2 431.939 4.103 1 0 IIAFLO COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)[nH+]c(C)c23)cc(OC)c1OC ZINC000028701728 563061449 /nfs/dbraw/zinc/06/14/49/563061449.db2.gz NGLJGFAMAMPGEB-UHFFFAOYSA-N 1 2 432.524 4.181 1 0 in-vivo IIAFLO COc1ccccc1N1CC[NH+]([C@@H](C(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)CC1 ZINC000045194464 563124199 /nfs/dbraw/zinc/12/41/99/563124199.db2.gz QZUIJFHJDPKUOG-HHHXNRCGSA-N 1 2 443.591 4.492 1 0 IIAFLO CCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045336078 563131523 /nfs/dbraw/zinc/13/15/23/563131523.db2.gz ZSJWLYSFECLEED-DKRHUIDYSA-N 1 2 442.559 4.255 1 0 IIAFLO CCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045336078 563131524 /nfs/dbraw/zinc/13/15/24/563131524.db2.gz ZSJWLYSFECLEED-DKRHUIDYSA-N 1 2 442.559 4.255 1 0 IIAFLO FC(F)(F)c1cccc(-n2cc(C3=NO[C@H](C[NH+]4CCOCC4)C3)c3ccccc32)c1 ZINC000066066169 563157012 /nfs/dbraw/zinc/15/70/12/563157012.db2.gz MCDXQLCWRMIIJA-SFHVURJKSA-N 1 2 429.442 4.475 1 0 IIAFLO COc1ccccc1N1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072186358 563168279 /nfs/dbraw/zinc/16/82/79/563168279.db2.gz ZOOMOAJHSVDRKI-JOCHJYFZSA-N 1 2 428.458 4.416 1 0 IIAFLO COc1cc(/C=C2\CCCN3C[C@H](COc4ccccc4)ON=C23)ccc1-n1c[nH+]c(C)c1 ZINC000095580333 563187270 /nfs/dbraw/zinc/18/72/70/563187270.db2.gz GFRAZNIPEBVVEG-FJWZAKCXSA-N 1 2 444.535 4.460 1 0 IIAFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(CC)[nH+]1 ZINC000000599876 562918634 /nfs/dbraw/zinc/91/86/34/562918634.db2.gz MWRVYNFBHCKLNO-UHFFFAOYSA-N 1 2 443.507 4.419 1 0 IIAFLO CCOC(=O)N1CC[NH+](CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1 ZINC000013444711 562986810 /nfs/dbraw/zinc/98/68/10/562986810.db2.gz WIVVHNDNAXIGIV-UHFFFAOYSA-N 1 2 442.581 4.183 1 0 IIAFLO CCCCOc1ccc(S(=O)(=O)N(CCc2ccccc2F)Cc2[nH]c[nH+]c2C)cc1 ZINC000026270397 563030468 /nfs/dbraw/zinc/03/04/68/563030468.db2.gz CQEINUHJZFZWRS-UHFFFAOYSA-N 1 2 445.560 4.470 1 0 IIAFLO O=C(Nc1cccnc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027330672 563041739 /nfs/dbraw/zinc/04/17/39/563041739.db2.gz UYAWMLCIDQNGSJ-HSZRJFAPSA-N 1 2 433.943 4.168 1 0 IIAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl ZINC000027719204 563045724 /nfs/dbraw/zinc/04/57/24/563045724.db2.gz ZLOFFYZZVPTXOI-PMIVHWTLSA-N 1 2 433.867 4.167 1 0 IIAFLO C[C@@H](C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988743 563048885 /nfs/dbraw/zinc/04/88/85/563048885.db2.gz LHCCKAKNHQFTRO-IQGLISFBSA-N 1 2 446.982 4.266 1 0 IIAFLO C[C@H](C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988750 563048908 /nfs/dbraw/zinc/04/89/08/563048908.db2.gz LHCCKAKNHQFTRO-AVRWGWEMSA-N 1 2 446.982 4.266 1 0 IIAFLO CN(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027991918 563048969 /nfs/dbraw/zinc/04/89/69/563048969.db2.gz DIKKNRCBPSWRFQ-DEOSSOPVSA-N 1 2 447.970 4.192 1 0 IIAFLO COc1cc(Nc2ncccc2-c2nc(Nc3ccc([NH+](C)C)cc3)n[nH]2)cc(OC)c1 ZINC000028529895 563057451 /nfs/dbraw/zinc/05/74/51/563057451.db2.gz LDFIGCMSRACCEP-UHFFFAOYSA-N 1 2 431.500 4.437 1 0 IIAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccc(OC)c(OC)c1)CCCCC3 ZINC000028968743 563071162 /nfs/dbraw/zinc/07/11/62/563071162.db2.gz NIYBNENPLJFRIF-NRFANRHFSA-N 1 2 438.524 4.311 1 0 IIAFLO CN(Cc1ccccc1)C(=O)CN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)cc2)C1=N ZINC000029125686 563074492 /nfs/dbraw/zinc/07/44/92/563074492.db2.gz FYFTZNIWPJWBCG-UHFFFAOYSA-N 1 2 446.938 4.117 1 0 IIAFLO CN(Cc1ccccc1)C(=O)CN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)cc2)C1=N ZINC000029125686 563074493 /nfs/dbraw/zinc/07/44/93/563074493.db2.gz FYFTZNIWPJWBCG-UHFFFAOYSA-N 1 2 446.938 4.117 1 0 IIAFLO CC1=C(CC[NH+](C)C)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc2C1 ZINC000035261422 563089681 /nfs/dbraw/zinc/08/96/81/563089681.db2.gz SLAAJLIHBBZSNF-UHFFFAOYSA-N 1 2 436.990 4.131 1 0 IIAFLO COc1ccc(C[NH+]2CCN([C@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 ZINC000039238995 563098911 /nfs/dbraw/zinc/09/89/11/563098911.db2.gz LEMLVVIAHJNKGQ-KAYWLYCHSA-N 1 2 432.564 4.296 1 0 IIAFLO Cn1c2ccccc2c(Br)c1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000040409543 563101632 /nfs/dbraw/zinc/10/16/32/563101632.db2.gz XOXBLPOHPNDBOF-UHFFFAOYSA-N 1 2 430.321 4.038 1 0 IIAFLO COc1ncc(Br)cc1CN1CCc2c([nH+]c(C(C)(C)C)n2CC2CC2)C1 ZINC000043079040 563118447 /nfs/dbraw/zinc/11/84/47/563118447.db2.gz QXGDVJULCFZZPW-UHFFFAOYSA-N 1 2 433.394 4.315 1 0 IIAFLO COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)nc1C ZINC000068205983 563161272 /nfs/dbraw/zinc/16/12/72/563161272.db2.gz DJUIWDIVXGOXBA-AREMUKBSSA-N 1 2 439.494 4.314 1 0 IIAFLO COc1ccc(CCc2cn(Cc3ccccc3)c3nc(N)[nH+]c(C)c23)c(OC)c1OC ZINC000072175705 563165533 /nfs/dbraw/zinc/16/55/33/563165533.db2.gz SYSOOGNXOIZVRB-UHFFFAOYSA-N 1 2 432.524 4.181 1 0 IIAFLO Cn1ccnc1[C@@H]1CCCCN1C(=O)C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000012128727 562980861 /nfs/dbraw/zinc/98/08/61/562980861.db2.gz BATCEDCAJFGOCP-UPVQGACJSA-N 1 2 448.542 4.249 1 0 IIAFLO Cn1ccnc1[C@@H]1CCCCN1C(=O)C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000012128727 562980863 /nfs/dbraw/zinc/98/08/63/562980863.db2.gz BATCEDCAJFGOCP-UPVQGACJSA-N 1 2 448.542 4.249 1 0 IIAFLO COc1ccccc1N1CC[NH+](CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1 ZINC000013556905 562993232 /nfs/dbraw/zinc/99/32/32/562993232.db2.gz MWCWNEWLVWIYOH-UHFFFAOYSA-N 1 2 448.542 4.007 1 0 IIAFLO O=C(CCCN1CC[NH+](CC[C@@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022032888 563025478 /nfs/dbraw/zinc/02/54/78/563025478.db2.gz AWPTVVFLXLCOBI-IBGZPJMESA-N 1 2 428.573 4.303 1 0 IIAFLO O=C(CCC[NH+]1CCN(CC[C@@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 ZINC000022032888 563025479 /nfs/dbraw/zinc/02/54/79/563025479.db2.gz AWPTVVFLXLCOBI-IBGZPJMESA-N 1 2 428.573 4.303 1 0 IIAFLO Cc1cc(N2CCC[C@H]2COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)[nH+]c2ccccc12 ZINC000026573556 563033446 /nfs/dbraw/zinc/03/34/46/563033446.db2.gz LCWSMAYCMOXMRX-AVRDEDQJSA-N 1 2 447.560 4.485 1 0 IIAFLO O=C(NCc1ccccc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028007137 563049455 /nfs/dbraw/zinc/04/94/55/563049455.db2.gz XCGOWLIBZVPJPR-RUZDIDTESA-N 1 2 446.982 4.450 1 0 IIAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000028362046 563053467 /nfs/dbraw/zinc/05/34/67/563053467.db2.gz REDUAMKOTCJQNS-UHFFFAOYSA-N 1 2 445.441 4.416 1 0 IIAFLO CN1C(=O)CSc2ccc([C@@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc21 ZINC000028530519 563057536 /nfs/dbraw/zinc/05/75/36/563057536.db2.gz KAVVAOMJOKJIGQ-GOSISDBHSA-N 1 2 427.913 4.203 1 0 IIAFLO CCOC(=O)C(C)(C)CCCCO[C@H](COCc1ccc(OC)cc1)Cn1cc[nH+]c1 ZINC000029481830 563081110 /nfs/dbraw/zinc/08/11/10/563081110.db2.gz OBSLRKBLZYDQFS-QFIPXVFZSA-N 1 2 432.561 4.253 1 0 IIAFLO Cc1ccc([C@H]2[C@@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040407101 563101453 /nfs/dbraw/zinc/10/14/53/563101453.db2.gz NDOADIZTFOOQTN-STPMEKMUSA-N 1 2 447.623 4.017 1 0 IIAFLO COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCC[NH+]4CCCCC4)cc3o2)cc1 ZINC000040940530 563113520 /nfs/dbraw/zinc/11/35/20/563113520.db2.gz BWCSALUNTFWFAG-UHFFFAOYSA-N 1 2 425.481 4.048 1 0 IIAFLO COc1ccc(-c2cc(O)c3c(=O)c(OC)c(OCC[NH+]4CCCCC4)cc-3o2)cc1 ZINC000040940530 563113522 /nfs/dbraw/zinc/11/35/22/563113522.db2.gz BWCSALUNTFWFAG-UHFFFAOYSA-N 1 2 425.481 4.048 1 0 IIAFLO Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)CN5CC[NH+](C)CC5)cc4)s3)[nH]c21 ZINC000045302045 563129392 /nfs/dbraw/zinc/12/93/92/563129392.db2.gz SGCVYQBKTIOXTP-UHFFFAOYSA-N 1 2 445.592 4.453 1 0 IIAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(C(=O)N3CCCCC3)s2)CC1 ZINC000053243588 563141497 /nfs/dbraw/zinc/14/14/97/563141497.db2.gz PZTCPGDPJLEQHE-UHFFFAOYSA-N 1 2 427.614 4.484 1 0 IIAFLO O=c1c(-c2cccnc2)nc2ccccc2n1[C@@H](c1[nH]c2ccccc2[nH+]1)c1ccccn1 ZINC000095604024 563193647 /nfs/dbraw/zinc/19/36/47/563193647.db2.gz XIQWOOBWCMRUPK-XMMPIXPASA-N 1 2 430.471 4.368 3 0 IIAFLO Cc1cc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CC[NH+]2CCOCC2)no1 ZINC000096258231 563196516 /nfs/dbraw/zinc/19/65/16/563196516.db2.gz SOBOOXUVZQHWOO-UHFFFAOYSA-N 1 2 448.567 4.371 1 0 IIAFLO COc1ccccc1OCC[N@@H+]1CCO[C@@H](COc2cccc3[nH]c4ccccc4c32)C1 ZINC000096939981 563200183 /nfs/dbraw/zinc/20/01/83/563200183.db2.gz HTPOPBPYZIZUSR-LJQANCHMSA-N 1 2 432.520 4.488 1 0 IIAFLO COc1ccccc1OCC[N@H+]1CCO[C@@H](COc2cccc3[nH]c4ccccc4c32)C1 ZINC000096939981 563200185 /nfs/dbraw/zinc/20/01/85/563200185.db2.gz HTPOPBPYZIZUSR-LJQANCHMSA-N 1 2 432.520 4.488 1 0 IIAFLO COC[C@H](Cc1ccccc1)Nc1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000013583150 562994890 /nfs/dbraw/zinc/99/48/90/562994890.db2.gz JWBCFGCTAKNTSW-NRFANRHFSA-N 1 2 444.583 4.452 1 0 IIAFLO CCc1c(C)[nH]c2c1C(=O)C[C@H](CN1CC[NH+](CCCC(=O)c3ccc(F)cc3)CC1)C2 ZINC000022925168 563025873 /nfs/dbraw/zinc/02/58/73/563025873.db2.gz NWIRMMHLUWBLSN-LJQANCHMSA-N 1 2 439.575 4.050 1 0 IIAFLO O=C(Cc1ccccc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027408557 563041911 /nfs/dbraw/zinc/04/19/11/563041911.db2.gz FRWLIKCCPAPJPP-AREMUKBSSA-N 1 2 431.967 4.310 1 0 IIAFLO COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000029333658 563078168 /nfs/dbraw/zinc/07/81/68/563078168.db2.gz RALRKFAWSGCMRN-XMMPIXPASA-N 1 2 438.524 4.259 1 0 IIAFLO CC(C)[C@@H](C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1 ZINC000040391756 563099814 /nfs/dbraw/zinc/09/98/14/563099814.db2.gz REHAUQAQYJALOK-KDOFPFPSSA-N 1 2 430.549 4.180 1 0 IIAFLO C[N@H+](Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@H]1CCCc2cccnc21 ZINC000045257095 563127410 /nfs/dbraw/zinc/12/74/10/563127410.db2.gz QEAUGYCQBOQSEI-IBGZPJMESA-N 1 2 445.489 4.009 1 0 IIAFLO C[N@@H+](Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@H]1CCCc2cccnc21 ZINC000045257095 563127411 /nfs/dbraw/zinc/12/74/11/563127411.db2.gz QEAUGYCQBOQSEI-IBGZPJMESA-N 1 2 445.489 4.009 1 0 IIAFLO C[C@]1(C(=O)NCc2ccccc2Br)CC[N@@H+]1Cc1ccccc1OC(F)F ZINC000061908741 563149066 /nfs/dbraw/zinc/14/90/66/563149066.db2.gz PBQRCVNKJPSLPH-HXUWFJFHSA-N 1 2 439.300 4.331 3 0 IIAFLO C[C@]1(C(=O)NCc2ccccc2Br)CC[N@H+]1Cc1ccccc1OC(F)F ZINC000061908741 563149067 /nfs/dbraw/zinc/14/90/67/563149067.db2.gz PBQRCVNKJPSLPH-HXUWFJFHSA-N 1 2 439.300 4.331 3 0 IIAFLO Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCC[NH+]3CCOCC3)c1-2 ZINC000064539907 563155159 /nfs/dbraw/zinc/15/51/59/563155159.db2.gz CTTXJZSRPYTLCR-JCMHNJIXSA-N 1 2 432.495 4.443 1 0 IIAFLO COCC[N@H+](C)Cc1nc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)ns1 ZINC000066105056 563158735 /nfs/dbraw/zinc/15/87/35/563158735.db2.gz SIRPBJFQIJRLJZ-UHFFFAOYSA-N 1 2 434.993 4.318 1 0 IIAFLO COCC[N@@H+](C)Cc1nc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)ns1 ZINC000066105056 563158736 /nfs/dbraw/zinc/15/87/36/563158736.db2.gz SIRPBJFQIJRLJZ-UHFFFAOYSA-N 1 2 434.993 4.318 1 0 IIAFLO CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)[nH+]c2ccccc21 ZINC000003961870 560191883 /nfs/dbraw/zinc/19/18/83/560191883.db2.gz FAIMGWSOSCFGRU-UHFFFAOYSA-N 1 2 425.483 4.127 1 0 in-vitro IIAFLO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1 ZINC000008680792 562961663 /nfs/dbraw/zinc/96/16/63/562961663.db2.gz ODXJBYAPVGQMJQ-UHFFFAOYSA-N 1 2 435.524 4.145 3 0 IIAFLO COc1ccc(-c2cc(=O)c3cc(-c4cnco4)c(OC)cc3[nH]2)cc1N1CC[NH+](C)CC1 ZINC000013487600 562989455 /nfs/dbraw/zinc/98/94/55/562989455.db2.gz KDJDYROTZGLUTJ-UHFFFAOYSA-N 1 2 446.507 4.031 1 0 IIAFLO O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000013488436 562989738 /nfs/dbraw/zinc/98/97/38/562989738.db2.gz NTNGSUZTJSVAHC-JOCHJYFZSA-N 1 2 428.454 4.456 1 0 IIAFLO O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000013782623 563006871 /nfs/dbraw/zinc/00/68/71/563006871.db2.gz DSXRNFYZQWFLRJ-UHFFFAOYSA-N 1 2 437.543 4.027 1 0 IIAFLO O=C1OCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669867 563035294 /nfs/dbraw/zinc/03/52/94/563035294.db2.gz IQYAQOBEDQHMKC-GMAHTHKFSA-N 1 2 443.950 4.126 1 0 IIAFLO OCCN1CC[NH+](CCCN2c3cscc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000026957046 563038235 /nfs/dbraw/zinc/03/82/35/563038235.db2.gz WRXYZJDVRPMEAY-UHFFFAOYSA-N 1 2 443.560 4.370 1 0 IIAFLO O=C(Nc1ccncc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027414658 563041970 /nfs/dbraw/zinc/04/19/70/563041970.db2.gz VEXCGIFLHBOFMT-HSZRJFAPSA-N 1 2 433.943 4.168 1 0 IIAFLO O=C1N(Cc2[nH+]c3ccccc3n2CCCCF)c2ccccc2S(=O)(=O)N1C1CC1 ZINC000028824558 563066115 /nfs/dbraw/zinc/06/61/15/563066115.db2.gz CGICPAYSWHONEI-UHFFFAOYSA-N 1 2 442.516 4.079 1 0 IIAFLO Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CCC4)n2)[C@H](Cn2cc[nH+]c2)CC3)cc1 ZINC000028966662 563071025 /nfs/dbraw/zinc/07/10/25/563071025.db2.gz PSMXUCRLVJTKLX-IBGZPJMESA-N 1 2 429.503 4.495 1 0 IIAFLO Cc1cccc(N(C)c2cc(Nc3cccc(C(=O)NCCCn4cc[nH+]c4)c3)ncn2)c1 ZINC000039301277 563099169 /nfs/dbraw/zinc/09/91/69/563099169.db2.gz YVQQGBFEGSGJII-UHFFFAOYSA-N 1 2 441.539 4.313 1 0 IIAFLO COc1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000040556653 563104615 /nfs/dbraw/zinc/10/46/15/563104615.db2.gz YWHCXXIGBFLRAI-PKTZIBPZSA-N 1 2 428.916 4.369 1 0 IIAFLO CCN1CCN(c2ccc3c(c2)ncn3-c2cc[nH+]c(N[C@@H](C)c3ccccc3)n2)C1=O ZINC000045245943 563126635 /nfs/dbraw/zinc/12/66/35/563126635.db2.gz ZCLNMZHSYXGHAD-KRWDZBQOSA-N 1 2 427.512 4.251 1 0 IIAFLO Cn1c2ccc(C(F)(F)F)cc2nc1-c1ccc(NC(=O)C[NH+]2CCSCC2)cc1 ZINC000049113169 563138460 /nfs/dbraw/zinc/13/84/60/563138460.db2.gz MMXWYSKUSBWNNW-UHFFFAOYSA-N 1 2 434.487 4.246 1 0 IIAFLO C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@H](O)C[N@@H+]2[C@@H]1c1ccc(Br)cc1 ZINC000066139057 563159522 /nfs/dbraw/zinc/15/95/22/563159522.db2.gz GLIXELMHUWCKJA-ZJMJOCHXSA-N 1 2 449.433 4.374 1 0 IIAFLO C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@H](O)C[N@H+]2[C@@H]1c1ccc(Br)cc1 ZINC000066139057 563159523 /nfs/dbraw/zinc/15/95/23/563159523.db2.gz GLIXELMHUWCKJA-ZJMJOCHXSA-N 1 2 449.433 4.374 1 0 IIAFLO CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCC[NH2+]3)ncc1Cl ZINC000066251244 563159886 /nfs/dbraw/zinc/15/98/86/563159886.db2.gz BMHPQMHATYLSKA-UHFFFAOYSA-N 1 2 442.882 4.310 1 0 IIAFLO C(=C/c1ccccc1)\C[NH+]1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 ZINC000072138590 563164365 /nfs/dbraw/zinc/16/43/65/563164365.db2.gz FUIUZGKAQLNENV-PQCQUMGKSA-N 1 2 434.613 4.270 3 0 IIAFLO CCOc1ccc2c(c1)c(C1=C(Cl)C[N@H+](C)C1)cn2S(=O)(=O)c1ccc(F)cc1 ZINC000072177832 563166123 /nfs/dbraw/zinc/16/61/23/563166123.db2.gz LYXXXDFYSLWGHB-UHFFFAOYSA-N 1 2 434.920 4.311 1 0 IIAFLO CCOc1ccc2c(c1)c(C1=C(Cl)C[N@@H+](C)C1)cn2S(=O)(=O)c1ccc(F)cc1 ZINC000072177832 563166124 /nfs/dbraw/zinc/16/61/24/563166124.db2.gz LYXXXDFYSLWGHB-UHFFFAOYSA-N 1 2 434.920 4.311 1 0 IIAFLO COc1cc(-c2nc(C[NH+]3CCN(c4ccc(C)c(C)c4)CC3)co2)cc(OC)c1OC ZINC000072180283 563166871 /nfs/dbraw/zinc/16/68/71/563166871.db2.gz IKOIQMBWICOSEI-UHFFFAOYSA-N 1 2 437.540 4.306 1 0 IIAFLO CN(C)c1[nH+]cccc1[C@H](OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 ZINC000073279804 563171814 /nfs/dbraw/zinc/17/18/14/563171814.db2.gz ZDGLZBVBKYHHGT-OAQYLSRUSA-N 1 2 428.964 4.197 1 0 IIAFLO O=C(Nc1cccnc1)N(CCC(c1ccccc1)c1ccccc1)CC[NH+]1CCOCC1 ZINC000096258244 563196555 /nfs/dbraw/zinc/19/65/55/563196555.db2.gz KWQYOYGXHUDXPO-UHFFFAOYSA-N 1 2 444.579 4.470 1 0 IIAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@H](C[C@@H](O)c2ccccc2)S1(=O)=O ZINC000062224263 581094938 /nfs/dbraw/zinc/09/49/38/581094938.db2.gz SUODWKMMJQIJQB-RVHYNSKXSA-N 1 2 431.945 4.065 1 0 IIAFLO COc1cc2[nH]c(-c3ccc4c(c3)[C@@H]([NH+]3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000012354304 562981210 /nfs/dbraw/zinc/98/12/10/562981210.db2.gz KDOVOYNQTDQUFK-QHCPKHFHSA-N 1 2 443.503 4.178 1 0 IIAFLO Nc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970721 563016537 /nfs/dbraw/zinc/01/65/37/563016537.db2.gz WMIRSHGNCSPTIB-UHFFFAOYSA-N 1 2 431.521 4.339 1 0 IIAFLO CCc1c(C)[nH]c2c1C(=O)C[C@@H](CN1CC[NH+](CCCC(=O)c3ccc(F)cc3)CC1)C2 ZINC000022925173 563025766 /nfs/dbraw/zinc/02/57/66/563025766.db2.gz NWIRMMHLUWBLSN-IBGZPJMESA-N 1 2 439.575 4.050 1 0 IIAFLO COc1cc2nc(NCCCCCCCCNC(=O)c3ccco3)[nH+]c(N)c2cc1OC ZINC000027630079 563044724 /nfs/dbraw/zinc/04/47/24/563044724.db2.gz PSDGKWLHFHUVBA-UHFFFAOYSA-N 1 2 441.532 4.005 1 0 IIAFLO CS(=O)(=O)Cc1cccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccccc2)c1 ZINC000028960610 563070664 /nfs/dbraw/zinc/07/06/64/563070664.db2.gz GTWBZMKZUHHJEY-UHFFFAOYSA-N 1 2 431.517 4.289 1 0 IIAFLO O=C(OCc1ccccc1)N1CCCC[C@H]1CNc1nc(-n2cnc3ccccc32)cc[nH+]1 ZINC000033998878 563085240 /nfs/dbraw/zinc/08/52/40/563085240.db2.gz AKPVKDIRANWWPM-FQEVSTJZSA-N 1 2 442.523 4.419 1 0 IIAFLO C[C@H](O)c1cnc(N2CCN(c3[nH]c4ccc(C(F)(F)F)cc4[nH+]3)CC2)c(Cl)c1 ZINC000034642398 563086687 /nfs/dbraw/zinc/08/66/87/563086687.db2.gz DQGYMDLWMZMJJV-NSHDSACASA-N 1 2 425.842 4.010 1 0 IIAFLO Cc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCCCC4)c32)cc1 ZINC000036382420 563093901 /nfs/dbraw/zinc/09/39/01/563093901.db2.gz XBDZXJWGPSFRSW-JOCHJYFZSA-N 1 2 427.552 4.345 3 0 IIAFLO Cc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3nc[nH+]c(N4CCCCC4)c32)cc1 ZINC000036382420 563093902 /nfs/dbraw/zinc/09/39/02/563093902.db2.gz XBDZXJWGPSFRSW-JOCHJYFZSA-N 1 2 427.552 4.345 3 0 IIAFLO COc1cc2[nH+]cn(-c3cc(OCCCc4ccccc4)c(C(N)=O)s3)c2cc1OC ZINC000040406434 563101351 /nfs/dbraw/zinc/10/13/51/563101351.db2.gz ZRDJTQFOUXSKBC-UHFFFAOYSA-N 1 2 437.521 4.215 1 0 IIAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 ZINC000045255053 563127254 /nfs/dbraw/zinc/12/72/54/563127254.db2.gz FVOQLVBIUBXWJR-OALUTQOASA-N 1 2 447.587 4.370 1 0 IIAFLO COc1ccccc1N1CC[NH+](C[C@H]2OCC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000064521327 563154363 /nfs/dbraw/zinc/15/43/63/563154363.db2.gz XRKSDOUDYWUZPR-SANMLTNESA-N 1 2 430.548 4.134 1 0 IIAFLO Fc1ccc(Br)c(C[NH+]2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 ZINC000066076301 563157487 /nfs/dbraw/zinc/15/74/87/563157487.db2.gz YNNZJYMNOVSTEM-UHFFFAOYSA-N 1 2 441.348 4.291 1 0 IIAFLO [NH3+]CC[NH2+][C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2C1 ZINC000066111538 563158822 /nfs/dbraw/zinc/15/88/22/563158822.db2.gz UYZVFAAPDBHGBU-IBGZPJMESA-N 1 2 433.552 4.364 1 0 IIAFLO COC(=O)C(C)(C)[C@@H](c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1cc[nH+]c1 ZINC000095562828 563182735 /nfs/dbraw/zinc/18/27/35/563182735.db2.gz SFBZZBVJJZCPGW-JOCHJYFZSA-N 1 2 439.512 4.441 1 0 IIAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000062224266 581094882 /nfs/dbraw/zinc/09/48/82/581094882.db2.gz SUODWKMMJQIJQB-JHVJFLLYSA-N 1 2 431.945 4.065 1 0 IIAFLO O=C([C@H](c1ccccc1)C1CCCC1)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@H]1CO ZINC000013446934 562987025 /nfs/dbraw/zinc/98/70/25/562987025.db2.gz NVFZUNWPVQAWLB-JYFHCDHNSA-N 1 2 429.564 4.151 1 0 IIAFLO O=C(Cc1ccccc1)CN1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360867 563027051 /nfs/dbraw/zinc/02/70/51/563027051.db2.gz ZFPHIEDKJKNXOI-UHFFFAOYSA-N 1 2 428.576 4.222 1 0 IIAFLO O=C(/C=C/c1cccnc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027989427 563048875 /nfs/dbraw/zinc/04/88/75/563048875.db2.gz PGFAXHIRKZWFBW-CLVJJCCZSA-N 1 2 444.966 4.176 1 0 IIAFLO Brc1cnc(Nc2ccc3[nH]c[nH+]c3c2)nc1Nc1ccc2c(c1)OCO2 ZINC000028522833 563056120 /nfs/dbraw/zinc/05/61/20/563056120.db2.gz DNZPZXCXKRNEOX-UHFFFAOYSA-N 1 2 425.246 4.331 1 0 IIAFLO C[N@@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000043198287 563119370 /nfs/dbraw/zinc/11/93/70/563119370.db2.gz LMUFNFLXBDOGET-UHFFFAOYSA-N 1 2 446.985 4.028 1 0 in-vitro IIAFLO C[N@H+]1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000043198287 563119371 /nfs/dbraw/zinc/11/93/71/563119371.db2.gz LMUFNFLXBDOGET-UHFFFAOYSA-N 1 2 446.985 4.028 1 0 in-vitro IIAFLO COc1ccccc1N1CC[NH+]([C@H](C(=O)NCc2cccc(F)c2)c2ccc(C)cc2)CC1 ZINC000045229839 563125968 /nfs/dbraw/zinc/12/59/68/563125968.db2.gz VNUBYKVLBCXKES-SANMLTNESA-N 1 2 447.554 4.322 1 0 IIAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 ZINC000045255056 563127252 /nfs/dbraw/zinc/12/72/52/563127252.db2.gz FVOQLVBIUBXWJR-MOPGFXCFSA-N 1 2 447.587 4.370 1 0 IIAFLO C[NH+]1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)CC1 ZINC000045314605 563129763 /nfs/dbraw/zinc/12/97/63/563129763.db2.gz XYGLODQDPIYJPC-UHFFFAOYSA-N 1 2 443.526 4.222 1 0 IIAFLO CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cc[nH+]c4)cc3)sc21 ZINC000053312315 563142026 /nfs/dbraw/zinc/14/20/26/563142026.db2.gz HBQYNPRCIYIAKY-UHFFFAOYSA-N 1 2 435.509 4.116 1 0 IIAFLO C[N@@H+]1CCc2nc(NC(=O)c3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066076158 563157463 /nfs/dbraw/zinc/15/74/63/563157463.db2.gz GHMFNPSSMBKZBT-UHFFFAOYSA-N 1 2 446.985 4.028 1 0 IIAFLO C[N@H+]1CCc2nc(NC(=O)c3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066076158 563157465 /nfs/dbraw/zinc/15/74/65/563157465.db2.gz GHMFNPSSMBKZBT-UHFFFAOYSA-N 1 2 446.985 4.028 1 0 IIAFLO COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)nc1C ZINC000068205982 563161303 /nfs/dbraw/zinc/16/13/03/563161303.db2.gz DJUIWDIVXGOXBA-SANMLTNESA-N 1 2 439.494 4.314 1 0 IIAFLO O=C(NC1CC[NH+]([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccc(F)cc1 ZINC000072184873 563167898 /nfs/dbraw/zinc/16/78/98/563167898.db2.gz NXMOJJFAOXKJGH-QFIPXVFZSA-N 1 2 442.897 4.392 1 0 IIAFLO CC[N@H+](CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)c1ccccc1 ZINC000008596461 562953853 /nfs/dbraw/zinc/95/38/53/562953853.db2.gz DKKTYZKXQDWMBL-UHFFFAOYSA-N 1 2 444.000 4.317 1 0 IIAFLO CC[N@@H+](CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)c1ccccc1 ZINC000008596461 562953854 /nfs/dbraw/zinc/95/38/54/562953854.db2.gz DKKTYZKXQDWMBL-UHFFFAOYSA-N 1 2 444.000 4.317 1 0 IIAFLO O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000013488435 562989664 /nfs/dbraw/zinc/98/96/64/562989664.db2.gz NTNGSUZTJSVAHC-QFIPXVFZSA-N 1 2 428.454 4.456 1 0 IIAFLO CSc1ncccc1C(=O)NCC[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000020997065 563025227 /nfs/dbraw/zinc/02/52/27/563025227.db2.gz ACTLCBPVCCLOFU-QFIPXVFZSA-N 1 2 437.540 4.308 1 0 IIAFLO CSc1ncccc1C(=O)NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000020997065 563025228 /nfs/dbraw/zinc/02/52/28/563025228.db2.gz ACTLCBPVCCLOFU-QFIPXVFZSA-N 1 2 437.540 4.308 1 0 IIAFLO COC(=O)/C=C/c1c[nH+]c(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569287 563058692 /nfs/dbraw/zinc/05/86/92/563058692.db2.gz PSXAFJHJMXZHGL-CMDGGOBGSA-N 1 2 436.352 4.494 1 0 IIAFLO O=C(OCc1ccccc1)N1CCC(CNc2nc(-n3cnc4ccccc43)cc[nH+]2)CC1 ZINC000033965691 563085124 /nfs/dbraw/zinc/08/51/24/563085124.db2.gz BCJIOYLNHXGGCZ-UHFFFAOYSA-N 1 2 442.523 4.276 1 0 IIAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+]1CCCC[C@@H]1C(N)=O ZINC000034800050 563087251 /nfs/dbraw/zinc/08/72/51/563087251.db2.gz LXTAEWNPSMNHDX-GOSISDBHSA-N 1 2 443.910 4.014 1 0 IIAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+]1CCCC[C@@H]1C(N)=O ZINC000034800050 563087252 /nfs/dbraw/zinc/08/72/52/563087252.db2.gz LXTAEWNPSMNHDX-GOSISDBHSA-N 1 2 443.910 4.014 1 0 IIAFLO COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCCCC4)c32)cc1 ZINC000036382404 563093927 /nfs/dbraw/zinc/09/39/27/563093927.db2.gz ZSTIQXNRBCBESP-JOCHJYFZSA-N 1 2 443.551 4.046 3 0 IIAFLO COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3nc[nH+]c(N4CCCCC4)c32)cc1 ZINC000036382404 563093928 /nfs/dbraw/zinc/09/39/28/563093928.db2.gz ZSTIQXNRBCBESP-JOCHJYFZSA-N 1 2 443.551 4.046 3 0 IIAFLO CCN(CC)c1nc(NCCNC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2[nH+]1 ZINC000040802134 563106862 /nfs/dbraw/zinc/10/68/62/563106862.db2.gz HXNIAGDSZAJJAX-UHFFFAOYSA-N 1 2 431.462 4.337 1 0 IIAFLO C[NH+]1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)c2)CC1 ZINC000045168494 563122600 /nfs/dbraw/zinc/12/26/00/563122600.db2.gz BPWZRHWXKKQCGH-UHFFFAOYSA-N 1 2 449.555 4.283 1 0 IIAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 ZINC000045255049 563127257 /nfs/dbraw/zinc/12/72/57/563127257.db2.gz FVOQLVBIUBXWJR-RBUKOAKNSA-N 1 2 447.587 4.370 1 0 IIAFLO O=C(NCc1ccccc1)c1cnc(NCCCn2cc[nH+]c2)nc1NCC1CCCCC1 ZINC000045317453 563129934 /nfs/dbraw/zinc/12/99/34/563129934.db2.gz UBDZJCJTZVCTDX-UHFFFAOYSA-N 1 2 447.587 4.098 1 0 IIAFLO C[C@H](CC(=O)N(C)C)CC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045337902 563131667 /nfs/dbraw/zinc/13/16/67/563131667.db2.gz IZXYJNVWSOPVJL-KBMIEXCESA-N 1 2 442.003 4.078 1 0 IIAFLO CC(=O)Cc1cc(O)cc2oc(C[C@@]3(C)Cc4[nH+]c(C)cc5cc(O)cc(c54)O3)cc(=O)c12 ZINC000049018978 563135521 /nfs/dbraw/zinc/13/55/21/563135521.db2.gz HZJJDGVISZWXLO-SANMLTNESA-N 1 2 445.471 4.129 1 0 IIAFLO C[NH+](C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc(O)ccc2Cl)=C3)cc1 ZINC000053274904 563141557 /nfs/dbraw/zinc/14/15/57/563141557.db2.gz YSGJXGXSPDJEFP-UHFFFAOYSA-N 1 2 448.914 4.111 1 0 IIAFLO Fc1cccc(Cn2ccc3c2ncnc3OC2CC[NH+](Cc3cscn3)CC2)c1F ZINC000084605430 563174208 /nfs/dbraw/zinc/17/42/08/563174208.db2.gz NGNSDMCZYBVHJY-UHFFFAOYSA-N 1 2 441.507 4.258 1 0 IIAFLO COCCOc1ccc2cc1C[N@@H+](C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2 ZINC000084710261 563177338 /nfs/dbraw/zinc/17/73/38/563177338.db2.gz CTVGUZZYYBOQJM-ONEGZZNKSA-N 1 2 436.512 4.024 1 0 IIAFLO COCCOc1ccc2cc1C[N@H+](C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2 ZINC000084710261 563177340 /nfs/dbraw/zinc/17/73/40/563177340.db2.gz CTVGUZZYYBOQJM-ONEGZZNKSA-N 1 2 436.512 4.024 1 0 IIAFLO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)[nH+]c3)nc12 ZINC000096167790 563195208 /nfs/dbraw/zinc/19/52/08/563195208.db2.gz NYBNNHFUSGTOBH-UHFFFAOYSA-N 1 2 448.914 4.334 1 0 IIAFLO CCc1[nH+]c(C)cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OC ZINC000000599874 562918619 /nfs/dbraw/zinc/91/86/19/562918619.db2.gz FGBBLBGTKRTNKK-UHFFFAOYSA-N 1 2 429.480 4.165 1 0 IIAFLO CN(C(=O)C1CCCC1)c1ccc(-c2c(N)nc(N)[nH+]c2COCc2ccccc2)cc1 ZINC000014970709 563016534 /nfs/dbraw/zinc/01/65/34/563016534.db2.gz VRFGCTMNTASNRG-UHFFFAOYSA-N 1 2 431.540 4.178 1 0 IIAFLO COc1cc(-c2nc(C[NH+]3CCN(c4cc(C)ccc4C)CC3)co2)cc(OC)c1OC ZINC000072184583 563167887 /nfs/dbraw/zinc/16/78/87/563167887.db2.gz SMEASRJJICXMIA-UHFFFAOYSA-N 1 2 437.540 4.306 1 0 IIAFLO COc1cc2c(cc1C[NH2+]CCO)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 ZINC000008566497 562949594 /nfs/dbraw/zinc/94/95/94/562949594.db2.gz TXYXKQLGTOSEMN-UHFFFAOYSA-N 1 2 427.504 4.111 1 0 IIAFLO COc1cc2c(cc1C[NH2+]CCO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 ZINC000008566497 562949595 /nfs/dbraw/zinc/94/95/95/562949595.db2.gz TXYXKQLGTOSEMN-UHFFFAOYSA-N 1 2 427.504 4.111 1 0 IIAFLO COc1cc2[nH]c(-c3ccc4c(c3)[C@H]([NH+]3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 ZINC000012354302 562981185 /nfs/dbraw/zinc/98/11/85/562981185.db2.gz KDOVOYNQTDQUFK-HSZRJFAPSA-N 1 2 443.503 4.178 1 0 IIAFLO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1n[nH]c2ccccc21 ZINC000013492670 562990759 /nfs/dbraw/zinc/99/07/59/562990759.db2.gz UXCGLFHPAUUQAA-UHFFFAOYSA-N 1 2 446.382 4.202 1 0 IIAFLO CC(=O)Nc1ccc2c(c1)N(Cc1c[nH+]c[nH]1)CCN(C(=O)c1cccc3ccccc31)C2 ZINC000013803067 563008125 /nfs/dbraw/zinc/00/81/25/563008125.db2.gz FNXIXJILFJKPEW-UHFFFAOYSA-N 1 2 439.519 4.184 1 0 IIAFLO CC(=O)Nc1ccc2c(c1)N(Cc1c[nH]c[nH+]1)CCN(C(=O)c1cccc3ccccc31)C2 ZINC000013803067 563008127 /nfs/dbraw/zinc/00/81/27/563008127.db2.gz FNXIXJILFJKPEW-UHFFFAOYSA-N 1 2 439.519 4.184 1 0 IIAFLO CCOC(=O)C1=C(Cn2cc[nH+]c2)NC(C)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl ZINC000027719197 563045795 /nfs/dbraw/zinc/04/57/95/563045795.db2.gz ZLOFFYZZVPTXOI-AZZGVMCLSA-N 1 2 433.867 4.167 1 0 IIAFLO O=C(NCc1ccccc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028007141 563049437 /nfs/dbraw/zinc/04/94/37/563049437.db2.gz XCGOWLIBZVPJPR-VWLOTQADSA-N 1 2 446.982 4.450 1 0 IIAFLO Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CC[NH+](CCO)CC5)c4)cc3)nc21 ZINC000045192083 563123851 /nfs/dbraw/zinc/12/38/51/563123851.db2.gz OJGHQNBBENXVLV-UHFFFAOYSA-N 1 2 426.564 4.315 1 0 IIAFLO C[NH+]1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)CC1 ZINC000045201236 563124683 /nfs/dbraw/zinc/12/46/83/563124683.db2.gz PVWPHPLIJBJUMC-UHFFFAOYSA-N 1 2 443.526 4.222 1 0 IIAFLO Cc1cccc2nc(-c3ccc(-c4cccc(NC(=O)CN5CC[NH+](C)CC5)c4)s3)[nH]c21 ZINC000045230941 563126182 /nfs/dbraw/zinc/12/61/82/563126182.db2.gz UZJJCWUEXZKVLC-UHFFFAOYSA-N 1 2 445.592 4.453 1 0 IIAFLO Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CC[NH+](C)CC5)cc4)c3)[nH]c21 ZINC000045336810 563131604 /nfs/dbraw/zinc/13/16/04/563131604.db2.gz HITLTDJQYSEWSU-UHFFFAOYSA-N 1 2 439.563 4.391 1 0 IIAFLO C[C@@H](CC(=O)N(C)C)CC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045337904 563131680 /nfs/dbraw/zinc/13/16/80/563131680.db2.gz IZXYJNVWSOPVJL-UQBPGWFLSA-N 1 2 442.003 4.078 1 0 IIAFLO C[C@H](O)[C@@H]1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccc(F)cc1 ZINC000061924202 563149665 /nfs/dbraw/zinc/14/96/65/563149665.db2.gz OBPUTVPDXSYVMS-PXDAIIFMSA-N 1 2 436.531 4.139 3 0 IIAFLO C[C@H](O)[C@@H]1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccc(F)cc1 ZINC000061924202 563149666 /nfs/dbraw/zinc/14/96/66/563149666.db2.gz OBPUTVPDXSYVMS-PXDAIIFMSA-N 1 2 436.531 4.139 3 0 IIAFLO CCCn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH+](C)CC3)ccc21 ZINC000064453868 563153584 /nfs/dbraw/zinc/15/35/84/563153584.db2.gz GDOIJRCWWFUDGD-UHFFFAOYSA-N 1 2 448.592 4.184 1 0 IIAFLO Cc1ncsc1C(=O)NC1CC[NH+]([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 ZINC000072185059 563167980 /nfs/dbraw/zinc/16/79/80/563167980.db2.gz ZKOCIUGAQNLIHP-IBGZPJMESA-N 1 2 445.951 4.018 1 0 IIAFLO COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000013820607 563009965 /nfs/dbraw/zinc/00/99/65/563009965.db2.gz QMFFLCVFHSNHOX-CQSZACIVSA-N 1 2 427.303 4.241 1 0 IIAFLO COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000013820607 563009967 /nfs/dbraw/zinc/00/99/67/563009967.db2.gz QMFFLCVFHSNHOX-CQSZACIVSA-N 1 2 427.303 4.241 1 0 IIAFLO CCCCc1nn2cc(CC)[nH+]c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825693 563010513 /nfs/dbraw/zinc/01/05/13/563010513.db2.gz UXMZMKHEVDCAPC-UHFFFAOYSA-N 1 2 426.528 4.331 1 0 IIAFLO O=C(Nc1ccccn1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027331086 563041671 /nfs/dbraw/zinc/04/16/71/563041671.db2.gz OSMCTDZWSBGSAO-QHCPKHFHSA-N 1 2 433.943 4.168 1 0 IIAFLO C[C@H](C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988762 563048838 /nfs/dbraw/zinc/04/88/38/563048838.db2.gz LHCCKAKNHQFTRO-BVZFJXPGSA-N 1 2 446.982 4.266 1 0 IIAFLO COC[C@@H](Cc1ccccc1)Nc1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000028383722 563054172 /nfs/dbraw/zinc/05/41/72/563054172.db2.gz JWBCFGCTAKNTSW-OAQYLSRUSA-N 1 2 444.583 4.452 1 0 IIAFLO Nc1nc(N[C@H]2CCCC[C@H]2NS(=O)(=O)c2cccc3ccccc32)[nH+]c2ccccc12 ZINC000034802016 563087498 /nfs/dbraw/zinc/08/74/98/563087498.db2.gz BZOQBKLUIVOIDA-LEWJYISDSA-N 1 2 447.564 4.067 1 0 IIAFLO C[N@H+](CCC[NH2+]CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000040919007 563112048 /nfs/dbraw/zinc/11/20/48/563112048.db2.gz JMMPDBXAOJMRDS-UHFFFAOYSA-N 1 2 447.535 4.227 1 0 IIAFLO C[N@@H+](CCC[NH2+]CC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000040919007 563112050 /nfs/dbraw/zinc/11/20/50/563112050.db2.gz JMMPDBXAOJMRDS-UHFFFAOYSA-N 1 2 447.535 4.227 1 0 IIAFLO COc1cnn([C@H](C)c2ccccc2)c(=O)c1Nc1ccc(-n2c[nH+]c(C)c2)c(OC)c1 ZINC000043203275 563119521 /nfs/dbraw/zinc/11/95/21/563119521.db2.gz GYMUSGMPWVSZNS-QGZVFWFLSA-N 1 2 431.496 4.108 1 0 IIAFLO COc1ccccc1N1CC[NH+]([C@H](C(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)CC1 ZINC000045194466 563124179 /nfs/dbraw/zinc/12/41/79/563124179.db2.gz QZUIJFHJDPKUOG-MHZLTWQESA-N 1 2 443.591 4.492 1 0 IIAFLO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F ZINC000049034117 563136006 /nfs/dbraw/zinc/13/60/06/563136006.db2.gz DWHCERFYSXMJLW-RDGATRHJSA-N 1 2 434.559 4.370 1 0 IIAFLO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F ZINC000049034117 563136007 /nfs/dbraw/zinc/13/60/07/563136007.db2.gz DWHCERFYSXMJLW-RDGATRHJSA-N 1 2 434.559 4.370 1 0 IIAFLO COc1ccc(-c2cnccn2)c2cc(C(=O)Nc3ccc(Cn4cc[nH+]c4)cc3)oc21 ZINC000049036273 563136490 /nfs/dbraw/zinc/13/64/90/563136490.db2.gz JMGQLYFBNWEUBU-UHFFFAOYSA-N 1 2 425.448 4.396 1 0 IIAFLO NC(=O)c1ccc2c(c1)[nH+]c(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O ZINC000049045887 563136597 /nfs/dbraw/zinc/13/65/97/563136597.db2.gz AHLCUADEUTYVKB-DYESRHJHSA-N 1 2 426.948 4.342 1 0 IIAFLO COC1=N/C(=C\c2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058581136 563144941 /nfs/dbraw/zinc/14/49/41/563144941.db2.gz MTBODDPAHDHRTA-VBNMEBLOSA-N 1 2 434.471 4.275 1 0 IIAFLO [NH3+]Cc1cc(C(=O)[O-])ccc1C[N@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066100352 563158159 /nfs/dbraw/zinc/15/81/59/563158159.db2.gz WYZPIVWJYBMBAN-QHCPKHFHSA-N 1 2 441.535 4.195 1 0 IIAFLO [NH3+]Cc1cc(C(=O)[O-])ccc1C[N@@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066100352 563158160 /nfs/dbraw/zinc/15/81/60/563158160.db2.gz WYZPIVWJYBMBAN-QHCPKHFHSA-N 1 2 441.535 4.195 1 0 IIAFLO O=C(NC1CC[NH+]([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1 ZINC000072184542 563167883 /nfs/dbraw/zinc/16/78/83/563167883.db2.gz QRQNVSQURDEWOA-QFIPXVFZSA-N 1 2 442.897 4.392 1 0 IIAFLO COc1ccc2[nH]c(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)[nH+]c2c1 ZINC000096173197 563195874 /nfs/dbraw/zinc/19/58/74/563195874.db2.gz VWNWGZFSBMMYSN-UHFFFAOYSA-N 1 2 443.551 4.462 1 0 IIAFLO O=C(CCCN1CC[NH+](CC[C@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 ZINC000026672579 563035406 /nfs/dbraw/zinc/03/54/06/563035406.db2.gz AWPTVVFLXLCOBI-LJQANCHMSA-N 1 2 428.573 4.303 1 0 IIAFLO O=C(CCC[NH+]1CCN(CC[C@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 ZINC000026672579 563035407 /nfs/dbraw/zinc/03/54/07/563035407.db2.gz AWPTVVFLXLCOBI-LJQANCHMSA-N 1 2 428.573 4.303 1 0 IIAFLO O=C(/C=C/c1cccnc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027989422 563048870 /nfs/dbraw/zinc/04/88/70/563048870.db2.gz PGFAXHIRKZWFBW-NIAUNUSRSA-N 1 2 444.966 4.176 1 0 IIAFLO CC(C)[C@H](C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1 ZINC000040391759 563099826 /nfs/dbraw/zinc/09/98/26/563099826.db2.gz REHAUQAQYJALOK-KSSFIOAISA-N 1 2 430.549 4.180 1 0 IIAFLO CC(C)[C@H](C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1 ZINC000040861892 563108222 /nfs/dbraw/zinc/10/82/22/563108222.db2.gz REHAUQAQYJALOK-KBXCAEBGSA-N 1 2 430.549 4.180 1 0 IIAFLO O=C(NC1CC[NH+]([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccccc1F ZINC000072101628 563162727 /nfs/dbraw/zinc/16/27/27/563162727.db2.gz OPHROQCQNYRESS-JOCHJYFZSA-N 1 2 442.897 4.392 1 0 IIAFLO COc1cc(-c2nc(C[NH+]3CCN(c4cccc(C)c4C)CC3)co2)cc(OC)c1OC ZINC000072184314 563167748 /nfs/dbraw/zinc/16/77/48/563167748.db2.gz FZSSWVLRQDYLLH-UHFFFAOYSA-N 1 2 437.540 4.306 1 0 IIAFLO CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c1nc[nH+]c2N ZINC000073221753 563170613 /nfs/dbraw/zinc/17/06/13/563170613.db2.gz DINCQWMGMYFLCH-IEBWSBKVSA-N 1 2 441.539 4.364 1 0 IIAFLO O=c1c(-c2cccnc2)nc2ccccc2n1[C@H](c1[nH]c2ccccc2[nH+]1)c1ccccn1 ZINC000095604025 563193661 /nfs/dbraw/zinc/19/36/61/563193661.db2.gz XIQWOOBWCMRUPK-DEOSSOPVSA-N 1 2 430.471 4.368 3 0 IIAFLO Cn1ccnc1[C@H]1CCCCN1C(=O)C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000012128734 562980854 /nfs/dbraw/zinc/98/08/54/562980854.db2.gz BATCEDCAJFGOCP-VWNXMTODSA-N 1 2 448.542 4.249 1 0 IIAFLO Cn1ccnc1[C@H]1CCCCN1C(=O)C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1 ZINC000012128734 562980855 /nfs/dbraw/zinc/98/08/55/562980855.db2.gz BATCEDCAJFGOCP-VWNXMTODSA-N 1 2 448.542 4.249 1 0 IIAFLO C[C@@H](C[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O ZINC000013560144 562994069 /nfs/dbraw/zinc/99/40/69/562994069.db2.gz RPADCEVSPXUEKK-INIZCTEOSA-N 1 2 438.399 4.213 1 0 IIAFLO O=C1CC2(CCCCC2)CC(=O)N1CC[NH+]1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000013560169 562994223 /nfs/dbraw/zinc/99/42/23/562994223.db2.gz XLTTZOVFXUSDEW-UHFFFAOYSA-N 1 2 438.399 4.215 1 0 IIAFLO Cc1cc(N(C)CCO)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000013671991 563000032 /nfs/dbraw/zinc/00/00/32/563000032.db2.gz FKLOHGYBYOWNQD-UHFFFAOYSA-N 1 2 434.323 4.296 1 0 IIAFLO Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970725 563016515 /nfs/dbraw/zinc/01/65/15/563016515.db2.gz JBHLOEIRCPTUBB-UHFFFAOYSA-N 1 2 445.548 4.268 1 0 IIAFLO CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CC[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530860 563057633 /nfs/dbraw/zinc/05/76/33/563057633.db2.gz MVIVWOSZVYNMQN-RUJXFNLJSA-N 1 2 446.526 4.078 1 0 IIAFLO CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530860 563057634 /nfs/dbraw/zinc/05/76/34/563057634.db2.gz MVIVWOSZVYNMQN-RUJXFNLJSA-N 1 2 446.526 4.078 1 0 IIAFLO O=C(OCc1ccccc1)N1CCCC[C@@H]1CNc1nc(-n2cnc3ccccc32)cc[nH+]1 ZINC000033998877 563085194 /nfs/dbraw/zinc/08/51/94/563085194.db2.gz AKPVKDIRANWWPM-HXUWFJFHSA-N 1 2 442.523 4.419 1 0 IIAFLO COc1cccc2cc3n(c21)CC[N@H+](CCCCN1CCn2c(cc4ccccc42)C1=O)C3 ZINC000038226296 563097096 /nfs/dbraw/zinc/09/70/96/563097096.db2.gz GPANICKLGIVBML-UHFFFAOYSA-N 1 2 442.563 4.356 1 0 IIAFLO COc1cccc2cc3n(c21)CC[N@@H+](CCCCN1CCn2c(cc4ccccc42)C1=O)C3 ZINC000038226296 563097098 /nfs/dbraw/zinc/09/70/98/563097098.db2.gz GPANICKLGIVBML-UHFFFAOYSA-N 1 2 442.563 4.356 1 0 IIAFLO Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)CN5CC[NH+](C)CC5)c4)c3)[nH]c21 ZINC000045193898 563124101 /nfs/dbraw/zinc/12/41/01/563124101.db2.gz KZRDUWSLKBWMRS-UHFFFAOYSA-N 1 2 439.563 4.391 1 0 IIAFLO Cc1cccc2[nH]c(-c3cccc(-c4ccc(CN5CC[NH+](CCO)CC5)cc4)c3)nc21 ZINC000045303210 563129686 /nfs/dbraw/zinc/12/96/86/563129686.db2.gz GLSBIFBWLLAFIT-UHFFFAOYSA-N 1 2 426.564 4.315 1 0 IIAFLO COc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]2[C@H](C)O)cc1 ZINC000061924205 563149651 /nfs/dbraw/zinc/14/96/51/563149651.db2.gz LCEMCTVRJIRKJK-DFQATESRSA-N 1 2 448.567 4.009 3 0 IIAFLO COc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]2[C@H](C)O)cc1 ZINC000061924205 563149652 /nfs/dbraw/zinc/14/96/52/563149652.db2.gz LCEMCTVRJIRKJK-DFQATESRSA-N 1 2 448.567 4.009 3 0 IIAFLO Cc1ccc(C2=C(c3ccccc3)[NH2+]N(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)o1 ZINC000064521348 563154354 /nfs/dbraw/zinc/15/43/54/563154354.db2.gz XMAAEPWCNIZGLB-FQEVSTJZSA-N 1 2 430.460 4.171 1 0 IIAFLO Cc1cc(C)cc(NC(=O)c2cccnc2SCc2cc[nH+]c(N3CCOCC3)c2)c1 ZINC000066080109 563157900 /nfs/dbraw/zinc/15/79/00/563157900.db2.gz KQJZPQPHELJOLQ-UHFFFAOYSA-N 1 2 434.565 4.475 1 0 IIAFLO COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)[nH+]c(C)c23)c(OC)c(OC)c1 ZINC000072176913 563165758 /nfs/dbraw/zinc/16/57/58/563165758.db2.gz ZAHWQBNOHNABSP-UHFFFAOYSA-N 1 2 432.524 4.181 1 0 IIAFLO CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cc1c[nH+]c[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000095595017 563191236 /nfs/dbraw/zinc/19/12/36/563191236.db2.gz PNYFANHFRIRPHY-QHCPKHFHSA-N 1 2 447.583 4.334 1 0 IIAFLO CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cc1c[nH]c[nH+]1)c1ccc(C(C)(C)C)cc1 ZINC000095595017 563191238 /nfs/dbraw/zinc/19/12/38/563191238.db2.gz PNYFANHFRIRPHY-QHCPKHFHSA-N 1 2 447.583 4.334 1 0 IIAFLO C[C@](O)(COc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1ccc3nsnc3c1)CCO2 ZINC000011910235 562979750 /nfs/dbraw/zinc/97/97/50/562979750.db2.gz URAFYWHPTQPGQK-VWLOTQADSA-N 1 2 447.560 4.372 1 0 IIAFLO C[C@](O)(COc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1ccc3nsnc3c1)CCO2 ZINC000011910235 562979751 /nfs/dbraw/zinc/97/97/51/562979751.db2.gz URAFYWHPTQPGQK-VWLOTQADSA-N 1 2 447.560 4.372 1 0 IIAFLO CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3c[nH]c[nH+]3)[nH]c(=O)c12 ZINC000012355066 562981283 /nfs/dbraw/zinc/98/12/83/562981283.db2.gz HFKLWNXZLWTEPV-UHFFFAOYSA-N 1 2 437.718 4.140 1 0 IIAFLO CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3c[nH+]c[nH]3)[nH]c(=O)c12 ZINC000012355066 562981284 /nfs/dbraw/zinc/98/12/84/562981284.db2.gz HFKLWNXZLWTEPV-UHFFFAOYSA-N 1 2 437.718 4.140 1 0 IIAFLO COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCCCC4)c32)cc1 ZINC000036382405 563093912 /nfs/dbraw/zinc/09/39/12/563093912.db2.gz ZSTIQXNRBCBESP-QFIPXVFZSA-N 1 2 443.551 4.046 3 0 IIAFLO COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3nc[nH+]c(N4CCCCC4)c32)cc1 ZINC000036382405 563093913 /nfs/dbraw/zinc/09/39/13/563093913.db2.gz ZSTIQXNRBCBESP-QFIPXVFZSA-N 1 2 443.551 4.046 3 0 IIAFLO Cc1ncsc1C(=O)NC1CC[NH+]([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 ZINC000072185058 563167972 /nfs/dbraw/zinc/16/79/72/563167972.db2.gz ZKOCIUGAQNLIHP-LJQANCHMSA-N 1 2 445.951 4.018 1 0 IIAFLO C[C@@](O)(COc1ccccc1)c1ccc2c(c1)C[N@@H+](Cc1ccc3nsnc3c1)CCO2 ZINC000011910234 562979766 /nfs/dbraw/zinc/97/97/66/562979766.db2.gz URAFYWHPTQPGQK-RUZDIDTESA-N 1 2 447.560 4.372 1 0 IIAFLO C[C@@](O)(COc1ccccc1)c1ccc2c(c1)C[N@H+](Cc1ccc3nsnc3c1)CCO2 ZINC000011910234 562979767 /nfs/dbraw/zinc/97/97/67/562979767.db2.gz URAFYWHPTQPGQK-RUZDIDTESA-N 1 2 447.560 4.372 1 0 IIAFLO CC(C)S(=O)(=O)Nc1ccc2nc(C[NH+]3CCC(Cc4ccccc4)CC3)[nH]c2c1 ZINC000013560453 562994234 /nfs/dbraw/zinc/99/42/34/562994234.db2.gz DRLVREDBNDTEKI-UHFFFAOYSA-N 1 2 426.586 4.168 1 0 IIAFLO OCCN1CC[NH+](CCCN2c3sccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000026958919 563038248 /nfs/dbraw/zinc/03/82/48/563038248.db2.gz OXKPKHFMXINEDD-UHFFFAOYSA-N 1 2 443.560 4.370 1 0 IIAFLO COc1cc(OC)cc(Oc2ncccc2-c2nc(Nc3ccc([NH+](C)C)cc3)n[nH]2)c1 ZINC000028564470 563057835 /nfs/dbraw/zinc/05/78/35/563057835.db2.gz NJKVHMPECXHCGS-UHFFFAOYSA-N 1 2 432.484 4.486 1 0 IIAFLO O=S(=O)(c1cccc2oc(N3CC[NH+](C4CCC4)CC3)nc21)c1cccc2ccccc21 ZINC000040863138 563108440 /nfs/dbraw/zinc/10/84/40/563108440.db2.gz OQLBUNURUSUBQN-UHFFFAOYSA-N 1 2 447.560 4.488 1 0 IIAFLO COc1cc2[nH+]cn(-c3cc(OCc4sccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000040935726 563112673 /nfs/dbraw/zinc/11/26/73/563112673.db2.gz ZTWJDVNPCLUQPU-UHFFFAOYSA-N 1 2 449.941 4.497 1 0 IIAFLO COc1cccc(-c2ccc3c(c2)Nc2c(cccc2OCC[NH+]2CCOCC2)NC3=O)c1 ZINC000043077434 563118389 /nfs/dbraw/zinc/11/83/89/563118389.db2.gz SLGOPQFEXFHGGP-UHFFFAOYSA-N 1 2 445.519 4.383 1 0 IIAFLO Cc1cccc(N2CC[NH+](C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C ZINC000084688861 563176099 /nfs/dbraw/zinc/17/60/99/563176099.db2.gz MGPNVGWVWYINQN-XMMPIXPASA-N 1 2 444.575 4.096 1 0 IIAFLO COc1ccccc1OCC[N@@H+]1CCO[C@H](COc2cccc3[nH]c4ccccc4c32)C1 ZINC000096939977 563200134 /nfs/dbraw/zinc/20/01/34/563200134.db2.gz HTPOPBPYZIZUSR-IBGZPJMESA-N 1 2 432.520 4.488 1 0 IIAFLO COc1ccccc1OCC[N@H+]1CCO[C@H](COc2cccc3[nH]c4ccccc4c32)C1 ZINC000096939977 563200135 /nfs/dbraw/zinc/20/01/35/563200135.db2.gz HTPOPBPYZIZUSR-IBGZPJMESA-N 1 2 432.520 4.488 1 0 IIAFLO CCCCc1nc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c[nH]1 ZINC000011663984 562978942 /nfs/dbraw/zinc/97/89/42/562978942.db2.gz FZZOHMHEDXGVQD-UHFFFAOYSA-N 1 2 436.560 4.047 3 0 IIAFLO CCCCc1ncc(C[NH+]2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)[nH]1 ZINC000011663984 562978944 /nfs/dbraw/zinc/97/89/44/562978944.db2.gz FZZOHMHEDXGVQD-UHFFFAOYSA-N 1 2 436.560 4.047 3 0 IIAFLO CN1Cc2ccccc2[C@H](c2ccccc2)[NH+]=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000013741981 563003305 /nfs/dbraw/zinc/00/33/05/563003305.db2.gz VFUWIUMIQOHXBB-QHCPKHFHSA-N 1 2 435.549 4.166 1 0 IIAFLO O=C(OCc1ccccc1)N1CCC[C@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000013918229 563014033 /nfs/dbraw/zinc/01/40/33/563014033.db2.gz FIYKLHHUTOUPRW-HXUWFJFHSA-N 1 2 442.523 4.276 1 0 IIAFLO CCOC(=O)c1c[nH+]c2cc(OC)c(OC)cc2c1Nc1cc(OC)c(OC)c(OC)c1 ZINC000014945465 563015217 /nfs/dbraw/zinc/01/52/17/563015217.db2.gz NSPRKBCGBIGEDX-UHFFFAOYSA-N 1 2 442.468 4.198 1 0 IIAFLO O=C1OCCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669862 563035291 /nfs/dbraw/zinc/03/52/91/563035291.db2.gz IQYAQOBEDQHMKC-FYYLOGMGSA-N 1 2 443.950 4.126 1 0 IIAFLO COC(C)(OC)c1ccc([C@](O)(Cn2cc[nH+]c2)c2ccc(-c3ccncc3)cc2)cc1 ZINC000026942391 563037972 /nfs/dbraw/zinc/03/79/72/563037972.db2.gz GXPPTSNVTRLUQE-SANMLTNESA-N 1 2 429.520 4.347 1 0 IIAFLO O=C(C(c1ccccc1)c1ccccc1)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@@H]1CO ZINC000026981242 563038506 /nfs/dbraw/zinc/03/85/06/563038506.db2.gz AZBFZNAFWMCMQD-XMMPIXPASA-N 1 2 437.543 4.009 1 0 IIAFLO O=C(Nc1ccncc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027414664 563041986 /nfs/dbraw/zinc/04/19/86/563041986.db2.gz VEXCGIFLHBOFMT-QHCPKHFHSA-N 1 2 433.943 4.168 1 0 IIAFLO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(F)c1 ZINC000049034119 563136022 /nfs/dbraw/zinc/13/60/22/563136022.db2.gz PPYIFDYCZNADPT-DHLKQENFSA-N 1 2 434.559 4.370 1 0 IIAFLO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(F)c1 ZINC000049034119 563136023 /nfs/dbraw/zinc/13/60/23/563136023.db2.gz PPYIFDYCZNADPT-DHLKQENFSA-N 1 2 434.559 4.370 1 0 IIAFLO C(=C/c1ccccc1)\C[NH+]1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 ZINC000072138589 563164396 /nfs/dbraw/zinc/16/43/96/563164396.db2.gz FUIUZGKAQLNENV-LNLBBOMNSA-N 1 2 434.613 4.270 3 0 IIAFLO Nc1[nH+]cccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)C2CCCCC2)cc1 ZINC000095580263 563187290 /nfs/dbraw/zinc/18/72/90/563187290.db2.gz ZRYXUSNOHRQNIO-UHFFFAOYSA-N 1 2 426.524 4.261 1 0 IIAFLO O=C(NCc1ccco1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000006578143 562948083 /nfs/dbraw/zinc/94/80/83/562948083.db2.gz ZNZWVYFXMLAVNW-UHFFFAOYSA-N 1 2 432.499 4.350 3 0 IIAFLO CCc1ccc(C(=O)N(CC[NH+]2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 ZINC000013739996 563002923 /nfs/dbraw/zinc/00/29/23/563002923.db2.gz DJVXQPBXBOXGKH-UHFFFAOYSA-N 1 2 444.579 4.122 1 0 IIAFLO c1[nH]c(CN2CCN(c3nnnn3-c3ccccc3)Cc3cc(-c4ccccc4)ccc32)c[nH+]1 ZINC000013803092 563008116 /nfs/dbraw/zinc/00/81/16/563008116.db2.gz VMTGHKFPKOAPCF-UHFFFAOYSA-N 1 2 448.534 4.079 1 0 IIAFLO c1[nH]cc(CN2CCN(c3nnnn3-c3ccccc3)Cc3cc(-c4ccccc4)ccc32)[nH+]1 ZINC000013803092 563008118 /nfs/dbraw/zinc/00/81/18/563008118.db2.gz VMTGHKFPKOAPCF-UHFFFAOYSA-N 1 2 448.534 4.079 1 0 IIAFLO O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019838782 563023117 /nfs/dbraw/zinc/02/31/17/563023117.db2.gz WADJQFCICMUBGD-QPJJXVBHSA-N 1 2 439.462 4.003 3 0 IIAFLO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccn2)CC1 ZINC000021160067 563025259 /nfs/dbraw/zinc/02/52/59/563025259.db2.gz YXYLGFFBQLFODY-UHFFFAOYSA-N 1 2 439.563 4.321 1 0 IIAFLO O=C1OCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940781 563026840 /nfs/dbraw/zinc/02/68/40/563026840.db2.gz IQYAQOBEDQHMKC-JTHBVZDNSA-N 1 2 443.950 4.126 1 0 IIAFLO CC(C)C[C@@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022941284 563026858 /nfs/dbraw/zinc/02/68/58/563026858.db2.gz NPOJZRKINKCVTE-HSZRJFAPSA-N 1 2 426.004 4.462 1 0 IIAFLO CC(C)C[C@@H]1Cc2ccccc2N1C(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022941284 563026859 /nfs/dbraw/zinc/02/68/59/563026859.db2.gz NPOJZRKINKCVTE-HSZRJFAPSA-N 1 2 426.004 4.462 1 0 IIAFLO Cc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCCCC4)c32)cc1 ZINC000036382421 563094035 /nfs/dbraw/zinc/09/40/35/563094035.db2.gz XBDZXJWGPSFRSW-QFIPXVFZSA-N 1 2 427.552 4.345 3 0 IIAFLO Cc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3nc[nH+]c(N4CCCCC4)c32)cc1 ZINC000036382421 563094036 /nfs/dbraw/zinc/09/40/36/563094036.db2.gz XBDZXJWGPSFRSW-QFIPXVFZSA-N 1 2 427.552 4.345 3 0 IIAFLO COc1ccc([C@H]([NH2+]CCNc2cc[nH+]c3cc(Cl)ccc23)SCC(=O)[O-])cc1O ZINC000072106379 563163100 /nfs/dbraw/zinc/16/31/00/563163100.db2.gz VRFDINLMVRGEEV-OAQYLSRUSA-N 1 2 447.944 4.121 1 0 IIAFLO c1ccc(Cc2nc([C@H]([NH2+]Cc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1 ZINC000072186265 563168199 /nfs/dbraw/zinc/16/81/99/563168199.db2.gz UPCNXPYTSQIKMW-XMMPIXPASA-N 1 2 447.535 4.072 1 0 IIAFLO Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095599761 563192469 /nfs/dbraw/zinc/19/24/69/563192469.db2.gz SPRWVFOQCMUQGO-QHCPKHFHSA-N 1 2 443.555 4.123 3 0 IIAFLO CCOC(=O)N1CCC(c2[nH+]ccn2Cc2ccc(C(=O)OC)cc2)(c2ccccc2)CC1 ZINC000003815915 562938629 /nfs/dbraw/zinc/93/86/29/562938629.db2.gz LJZHXWZDNFILOV-UHFFFAOYSA-N 1 2 447.535 4.256 1 0 IIAFLO COc1cc(NC(=O)Nc2cccc(Cl)c2)c(OC)cc1NC(=O)C[NH+]1CCCCC1 ZINC000004388902 562943200 /nfs/dbraw/zinc/94/32/00/562943200.db2.gz VLPCTINBENSVHG-UHFFFAOYSA-N 1 2 446.935 4.426 3 0 IIAFLO O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013529339 562991937 /nfs/dbraw/zinc/99/19/37/562991937.db2.gz YTIVERZTNMKBOY-RUZDIDTESA-N 1 2 444.575 4.064 1 0 IIAFLO COc1ccc(C(=O)NC/C=C/C[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc1 ZINC000013608790 562997582 /nfs/dbraw/zinc/99/75/82/562997582.db2.gz KQBYIQCEQDXZFW-NSCUHMNNSA-N 1 2 434.367 4.110 1 0 IIAFLO CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1N1[NH+]=CC=CN1Cc1ccccc1 ZINC000027861436 563047487 /nfs/dbraw/zinc/04/74/87/563047487.db2.gz GCHYFMVNYYJRBS-JOCHJYFZSA-N 1 2 431.540 4.103 1 0 IIAFLO CN1C(=O)CSc2ccc([C@H](Cn3cc[nH+]c3)OC(=O)c3ccc(Cl)cc3)cc21 ZINC000028530521 563057559 /nfs/dbraw/zinc/05/75/59/563057559.db2.gz KAVVAOMJOKJIGQ-SFHVURJKSA-N 1 2 427.913 4.203 1 0 IIAFLO CC(=O)c1cc(Cl)c(Cl)cc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2C)CC1 ZINC000028636202 563059851 /nfs/dbraw/zinc/05/98/51/563059851.db2.gz RXCACFKQTYARPO-KRWDZBQOSA-N 1 2 437.367 4.066 1 0 IIAFLO COc1cc2[nH+]cn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC ZINC000040407002 563101435 /nfs/dbraw/zinc/10/14/35/563101435.db2.gz WRWFZZDBIJLBIJ-UHFFFAOYSA-N 1 2 443.912 4.436 1 0 IIAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(CCO)CC5)cc4)s3)nc21 ZINC000045167907 563122445 /nfs/dbraw/zinc/12/24/45/563122445.db2.gz QRCZWRSHVKQRDG-UHFFFAOYSA-N 1 2 432.593 4.377 1 0 IIAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CC[NH+](CCO)CC5)cc4)s3)nc21 ZINC000045167907 563122446 /nfs/dbraw/zinc/12/24/46/563122446.db2.gz QRCZWRSHVKQRDG-UHFFFAOYSA-N 1 2 432.593 4.377 1 0 IIAFLO COc1cccc(Nc2c(C(N)=O)c[nH+]c3ccc(-c4ccc([S@](C)=O)cc4)cc32)c1 ZINC000045186863 563122800 /nfs/dbraw/zinc/12/28/00/563122800.db2.gz KUTJSXALNHHPCB-WJOKGBTCSA-N 1 2 431.517 4.490 1 0 IIAFLO C[N@H+](Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@@H]1CCCc2cccnc21 ZINC000045257091 563127432 /nfs/dbraw/zinc/12/74/32/563127432.db2.gz QEAUGYCQBOQSEI-LJQANCHMSA-N 1 2 445.489 4.009 1 0 IIAFLO C[N@@H+](Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@@H]1CCCc2cccnc21 ZINC000045257091 563127433 /nfs/dbraw/zinc/12/74/33/563127433.db2.gz QEAUGYCQBOQSEI-LJQANCHMSA-N 1 2 445.489 4.009 1 0 IIAFLO COc1cc(C[NH2+]Cc2coc(-c3ccccc3Br)n2)cc(OC)c1OC ZINC000072182634 563167523 /nfs/dbraw/zinc/16/75/23/563167523.db2.gz CNJTUZMOFACGKB-UHFFFAOYSA-N 1 2 433.302 4.420 1 0 IIAFLO O=C(NCCCn1cc[nH+]c1)c1ccc(O)c2nc(-c3ccc(Cl)cc3Cl)[nH]c21 ZINC000073311712 563172292 /nfs/dbraw/zinc/17/22/92/563172292.db2.gz MYNYLDGDHJFMCR-UHFFFAOYSA-N 1 2 430.295 4.259 1 0 IIAFLO COC(=O)Oc1c(OC)cc2cc[nH+]c3c2c1-c1c(cc(OC)c(OC)c1OC)CC3 ZINC000084670518 563175232 /nfs/dbraw/zinc/17/52/32/563175232.db2.gz HPLBBICZMWSPNY-UHFFFAOYSA-N 1 2 425.437 4.180 1 0 IIAFLO CCCCc1c(C(=O)NCc2c(C)[nH+]cn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273278 563196866 /nfs/dbraw/zinc/19/68/66/563196866.db2.gz OKTLLGASRZHYJD-UHFFFAOYSA-N 1 2 449.584 4.014 1 0 IIAFLO c1ccc(-c2nn3c(c2-c2ccnc4cc(OCC[NH+]5CCOCC5)ccc42)CCC3)cc1 ZINC000096941849 563200426 /nfs/dbraw/zinc/20/04/26/563200426.db2.gz ZWUAJDSOCXSIQN-UHFFFAOYSA-N 1 2 440.547 4.423 1 0 IIAFLO Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)[nH+]1 ZINC000014970733 563016580 /nfs/dbraw/zinc/01/65/80/563016580.db2.gz CQMPFWNJLTXKTD-UHFFFAOYSA-N 1 2 439.519 4.206 1 0 IIAFLO COc1ccc([C@@H]2C=CC[N@H+](Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018189021 563022236 /nfs/dbraw/zinc/02/22/36/563022236.db2.gz QOOLCJGHOYZJRW-VWLOTQADSA-N 1 2 431.511 4.371 3 0 IIAFLO COc1ccc([C@@H]2C=CC[N@@H+](Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018189021 563022237 /nfs/dbraw/zinc/02/22/37/563022237.db2.gz QOOLCJGHOYZJRW-VWLOTQADSA-N 1 2 431.511 4.371 3 0 IIAFLO O=C(Nc1ccccn1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027331083 563041679 /nfs/dbraw/zinc/04/16/79/563041679.db2.gz OSMCTDZWSBGSAO-HSZRJFAPSA-N 1 2 433.943 4.168 1 0 IIAFLO COC(=O)CCc1c[nH+]c(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568026 563058419 /nfs/dbraw/zinc/05/84/19/563058419.db2.gz DGEBBEBLKPMGAN-UHFFFAOYSA-N 1 2 438.368 4.414 1 0 IIAFLO CC(=O)N1CC[NH+](Cc2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1 ZINC000029038340 563071717 /nfs/dbraw/zinc/07/17/17/563071717.db2.gz MHUZXPHMBFANQR-UHFFFAOYSA-N 1 2 439.610 4.405 1 0 IIAFLO C[NH+]1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)CC1 ZINC000045168898 563122704 /nfs/dbraw/zinc/12/27/04/563122704.db2.gz IKLWHGNPSFTQTL-UHFFFAOYSA-N 1 2 443.526 4.222 1 0 IIAFLO Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2C[NH+]2CC=CC2)c1 ZINC000045254161 563127040 /nfs/dbraw/zinc/12/70/40/563127040.db2.gz YNOONEZCAUUKCF-UHFFFAOYSA-N 1 2 436.293 4.069 1 0 IIAFLO COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000059103023 563146274 /nfs/dbraw/zinc/14/62/74/563146274.db2.gz OHEPEKBKAWCBHS-ZAHGZRRWSA-N 1 2 430.487 4.411 1 0 IIAFLO CC(C)c1ccc(C(=O)N(C)CC[NH+]2CCN(C(=O)c3cccc4ccoc43)CC2)cc1 ZINC000084758239 563179553 /nfs/dbraw/zinc/17/95/53/563179553.db2.gz JQNAAARTZOEQCR-UHFFFAOYSA-N 1 2 433.552 4.086 1 0 in-man IIAFLO Nc1nc2[nH]c(CCc3ccccn3)cc2c(Nc2ccc(F)c(Br)c2)[nH+]1 ZINC000095587048 563189362 /nfs/dbraw/zinc/18/93/62/563189362.db2.gz CYPPOEGHMPBJMF-UHFFFAOYSA-N 1 2 427.281 4.366 1 0 IIAFLO CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cc1c[nH+]c[nH]1)c1ccc(C(C)(C)C)cc1 ZINC000095595018 563191176 /nfs/dbraw/zinc/19/11/76/563191176.db2.gz PNYFANHFRIRPHY-HSZRJFAPSA-N 1 2 447.583 4.334 1 0 IIAFLO CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cc1c[nH]c[nH+]1)c1ccc(C(C)(C)C)cc1 ZINC000095595018 563191177 /nfs/dbraw/zinc/19/11/77/563191177.db2.gz PNYFANHFRIRPHY-HSZRJFAPSA-N 1 2 447.583 4.334 1 0 IIAFLO O=C(C1CCCCC1)N1[C@H](CO)[C@@H](c2ccccc2)C12C[NH+](Cc1cccc(Cl)c1)C2 ZINC000095794853 563194444 /nfs/dbraw/zinc/19/44/44/563194444.db2.gz ZJRQKFBPAQNBLS-DNQXCXABSA-N 1 2 438.999 4.462 1 0 IIAFLO COc1cc(C(=O)N(Cc2cc3ccc(C)cc3[nH+]c2N(C)C)C2CC2)cc(OC)c1OC ZINC000012077843 562980693 /nfs/dbraw/zinc/98/06/93/562980693.db2.gz DCWIJQZQUJTRSZ-UHFFFAOYSA-N 1 2 449.551 4.440 1 0 IIAFLO O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013529342 562991934 /nfs/dbraw/zinc/99/19/34/562991934.db2.gz YTIVERZTNMKBOY-VWLOTQADSA-N 1 2 444.575 4.064 1 0 IIAFLO CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4c[nH+]cn4C)c3)o2)c1 ZINC000013611334 562997841 /nfs/dbraw/zinc/99/78/41/562997841.db2.gz PQZKVWILKSYPCO-UHFFFAOYSA-N 1 2 438.509 4.288 1 0 IIAFLO CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1N1[NH+]=CC=CN1Cc1ccccc1 ZINC000027861442 563047467 /nfs/dbraw/zinc/04/74/67/563047467.db2.gz GCHYFMVNYYJRBS-QFIPXVFZSA-N 1 2 431.540 4.103 1 0 IIAFLO CN(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027991914 563048963 /nfs/dbraw/zinc/04/89/63/563048963.db2.gz DIKKNRCBPSWRFQ-XMMPIXPASA-N 1 2 447.970 4.192 1 0 IIAFLO CN(C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 ZINC000028006002 563049489 /nfs/dbraw/zinc/04/94/89/563049489.db2.gz NQKPDYHOHCZLJS-DEOSSOPVSA-N 1 2 447.970 4.192 1 0 IIAFLO CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccccc2)cc1 ZINC000028960560 563070660 /nfs/dbraw/zinc/07/06/60/563070660.db2.gz RROSILAJIQHZRA-UHFFFAOYSA-N 1 2 432.505 4.116 1 0 IIAFLO COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCc2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000029333662 563078185 /nfs/dbraw/zinc/07/81/85/563078185.db2.gz RALRKFAWSGCMRN-DEOSSOPVSA-N 1 2 438.524 4.259 1 0 IIAFLO CCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CC[NH+](C)CC3)ccc21 ZINC000032692406 563084274 /nfs/dbraw/zinc/08/42/74/563084274.db2.gz FJUWIWOVURBAMB-UHFFFAOYSA-N 1 2 426.611 4.018 1 0 IIAFLO Nc1nc(NCCCCCCNS(=O)(=O)c2cccc3ccccc32)[nH+]c2ccccc12 ZINC000034048109 563085483 /nfs/dbraw/zinc/08/54/83/563085483.db2.gz RAWXKZPWRXQRSI-UHFFFAOYSA-N 1 2 449.580 4.316 1 0 IIAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1cccnc1Br)CCCC3 ZINC000035086733 563089365 /nfs/dbraw/zinc/08/93/65/563089365.db2.gz FLPPJFMEXWGXBF-INIZCTEOSA-N 1 2 444.329 4.062 1 0 IIAFLO CCC[NH+]1CCN(c2nc3c(cccc3S(=O)(=O)c3cccc4ccccc43)o2)CC1 ZINC000040393383 563100198 /nfs/dbraw/zinc/10/01/98/563100198.db2.gz XYXYOPRXQGBKFK-UHFFFAOYSA-N 1 2 435.549 4.346 1 0 IIAFLO COc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000040402703 563101006 /nfs/dbraw/zinc/10/10/06/563101006.db2.gz YWHCXXIGBFLRAI-DHIUTWEWSA-N 1 2 428.916 4.369 1 0 IIAFLO CC(C)[C@@H](C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)cc[nH+]1 ZINC000040861890 563108201 /nfs/dbraw/zinc/10/82/01/563108201.db2.gz REHAUQAQYJALOK-RDTXWAMCSA-N 1 2 430.549 4.180 1 0 IIAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4)nc3)c2cc1OC ZINC000040900334 563110907 /nfs/dbraw/zinc/11/09/07/563110907.db2.gz SNBQVLOBDRCPCE-UHFFFAOYSA-N 1 2 444.447 4.401 1 0 IIAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245395 563126504 /nfs/dbraw/zinc/12/65/04/563126504.db2.gz AWLLLUUZEDOUOR-CTNGQTDRSA-N 1 2 440.551 4.097 1 0 IIAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)C[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000045368352 563133240 /nfs/dbraw/zinc/13/32/40/563133240.db2.gz DFKKHBULJWHSQL-BWKNWUBXSA-N 1 2 446.522 4.004 1 0 IIAFLO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)C[N@H+]1CC(c1ccccc1)c1ccccc1 ZINC000045368352 563133241 /nfs/dbraw/zinc/13/32/41/563133241.db2.gz DFKKHBULJWHSQL-BWKNWUBXSA-N 1 2 446.522 4.004 1 0 IIAFLO CCn1nc(C)c2c1CC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F ZINC000058511704 563143766 /nfs/dbraw/zinc/14/37/66/563143766.db2.gz DWHCERFYSXMJLW-RCZVLFRGSA-N 1 2 434.559 4.370 1 0 IIAFLO CCn1nc(C)c2c1CC[N@@H+]([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F ZINC000058511704 563143767 /nfs/dbraw/zinc/14/37/67/563143767.db2.gz DWHCERFYSXMJLW-RCZVLFRGSA-N 1 2 434.559 4.370 1 0 IIAFLO COc1ccccc1N1CC[NH+](C[C@@H]2OCC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000064521326 563154327 /nfs/dbraw/zinc/15/43/27/563154327.db2.gz XRKSDOUDYWUZPR-AREMUKBSSA-N 1 2 430.548 4.134 1 0 IIAFLO COc1cc(Nc2nc(COC3CCCC3)c3c(n2)CCOC3)ccc1-n1c[nH+]c(C)c1 ZINC000068206374 563161261 /nfs/dbraw/zinc/16/12/61/563161261.db2.gz RMRFSIAFQBYBSN-UHFFFAOYSA-N 1 2 435.528 4.255 1 0 in-vitro IIAFLO COc1ccc([C@@H]([NH2+]CCNc2cc[nH+]c3cc(Cl)ccc23)SCC(=O)[O-])cc1O ZINC000072106378 563163049 /nfs/dbraw/zinc/16/30/49/563163049.db2.gz VRFDINLMVRGEEV-NRFANRHFSA-N 1 2 447.944 4.121 1 0 IIAFLO CC[N@@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3ccc(OC)cc23)C1 ZINC000072176720 563165794 /nfs/dbraw/zinc/16/57/94/563165794.db2.gz NWDWLNYZDDXJFF-UHFFFAOYSA-N 1 2 446.956 4.181 1 0 IIAFLO CC[N@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3ccc(OC)cc23)C1 ZINC000072176720 563165796 /nfs/dbraw/zinc/16/57/96/563165796.db2.gz NWDWLNYZDDXJFF-UHFFFAOYSA-N 1 2 446.956 4.181 1 0 IIAFLO O=C(NC1CC[NH+]([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccc(F)cc1 ZINC000072184872 563167873 /nfs/dbraw/zinc/16/78/73/563167873.db2.gz NXMOJJFAOXKJGH-JOCHJYFZSA-N 1 2 442.897 4.392 1 0 IIAFLO O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(C[NH+]3CCC3)c(F)c2)c(F)c1 ZINC000095580748 563187376 /nfs/dbraw/zinc/18/73/76/563187376.db2.gz REYYVASSGPMTKV-UHFFFAOYSA-N 1 2 437.493 4.220 1 0 IIAFLO C[C@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000138536013 581094863 /nfs/dbraw/zinc/09/48/63/581094863.db2.gz SUODWKMMJQIJQB-NQERJWCQSA-N 1 2 431.945 4.065 1 0 IIAFLO C[C@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000138536122 581094907 /nfs/dbraw/zinc/09/49/07/581094907.db2.gz SUODWKMMJQIJQB-GQWLDOHISA-N 1 2 431.945 4.065 1 0 IIAFLO O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000013782627 563006893 /nfs/dbraw/zinc/00/68/93/563006893.db2.gz RDQVQURVQZZGLH-UHFFFAOYSA-N 1 2 435.527 4.008 1 0 IIAFLO O=C(Nc1cccnc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027330676 563041691 /nfs/dbraw/zinc/04/16/91/563041691.db2.gz UYAWMLCIDQNGSJ-QHCPKHFHSA-N 1 2 433.943 4.168 1 0 IIAFLO CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3cc[nH+]c(Nc4ccc(F)cc4)c3)ccn2)C1 ZINC000028571436 563059271 /nfs/dbraw/zinc/05/92/71/563059271.db2.gz GLWXMYOBTQMICW-LJQANCHMSA-N 1 2 433.487 4.223 1 0 IIAFLO COc1ccc(C[NH+]2CCN([C@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000039238997 563098914 /nfs/dbraw/zinc/09/89/14/563098914.db2.gz LEMLVVIAHJNKGQ-SXOMAYOGSA-N 1 2 432.564 4.296 1 0 IIAFLO O=C1OC2(CN1c1ccccc1)CCN(c1[nH]c3ccc(OC(F)(F)F)cc3[nH+]1)CC2 ZINC000064559783 563156140 /nfs/dbraw/zinc/15/61/40/563156140.db2.gz RFQNPTRZWGFVHE-UHFFFAOYSA-N 1 2 432.402 4.457 1 0 IIAFLO COc1cc(-c2nnc3n2CCCN3CCc2ccc(F)cc2)ccc1-n1c[nH+]c(C)c1 ZINC000066111531 563158832 /nfs/dbraw/zinc/15/88/32/563158832.db2.gz KKTAJILEAWFNEV-UHFFFAOYSA-N 1 2 432.503 4.040 1 0 IIAFLO COc1cc(C=Cc2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1c[nH+]c(C)c1 ZINC000066252803 563160259 /nfs/dbraw/zinc/16/02/59/563160259.db2.gz HHYUQSPZQKWQSF-XBXARRHUSA-N 1 2 437.297 4.359 1 0 IIAFLO C[C@@H]1C[N@@H+](Cc2nnc(-c3cc(-c4cccc5[nH]ccc54)cc4n[nH]cc43)o2)C[C@H](C)O1 ZINC000095564469 563183174 /nfs/dbraw/zinc/18/31/74/563183174.db2.gz XIVPHQUBCBYMGT-GASCZTMLSA-N 1 2 428.496 4.370 1 0 IIAFLO C[C@@H]1C[N@H+](Cc2nnc(-c3cc(-c4cccc5[nH]ccc54)cc4n[nH]cc43)o2)C[C@H](C)O1 ZINC000095564469 563183175 /nfs/dbraw/zinc/18/31/75/563183175.db2.gz XIVPHQUBCBYMGT-GASCZTMLSA-N 1 2 428.496 4.370 1 0 IIAFLO CCCCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)c3cccn3C)CC2)cc1 ZINC000013444615 562986852 /nfs/dbraw/zinc/98/68/52/562986852.db2.gz CJXQVUBYAQWRHD-UHFFFAOYSA-N 1 2 425.573 4.015 1 0 IIAFLO CN1Cc2ccccc2[C@@H](c2ccccc2)[NH+]=C1OCc1ccc(NS(C)(=O)=O)cc1 ZINC000013741980 563003333 /nfs/dbraw/zinc/00/33/33/563003333.db2.gz VFUWIUMIQOHXBB-HSZRJFAPSA-N 1 2 435.549 4.166 1 0 IIAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813367 563009013 /nfs/dbraw/zinc/00/90/13/563009013.db2.gz MESCZZRDZFQCFT-OAQYLSRUSA-N 1 2 439.357 4.152 1 0 IIAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000013813367 563009014 /nfs/dbraw/zinc/00/90/14/563009014.db2.gz MESCZZRDZFQCFT-OAQYLSRUSA-N 1 2 439.357 4.152 1 0 IIAFLO C[C@@H](O)c1cnc(N2CCN(c3[nH]c4ccc(C(F)(F)F)cc4[nH+]3)CC2)c(Cl)c1 ZINC000034642399 563086691 /nfs/dbraw/zinc/08/66/91/563086691.db2.gz DQGYMDLWMZMJJV-LLVKDONJSA-N 1 2 425.842 4.010 1 0 IIAFLO CCn1c2cc[nH+]cc2c2cc(S(=O)(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000040936400 563112825 /nfs/dbraw/zinc/11/28/25/563112825.db2.gz YIEVRCSEYNQJTR-UHFFFAOYSA-N 1 2 441.509 4.036 1 0 IIAFLO CCCC[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 ZINC000040954963 563114588 /nfs/dbraw/zinc/11/45/88/563114588.db2.gz BVPCSUOXZMCYMH-JOXZBDCSSA-N 1 2 432.693 4.147 1 0 IIAFLO Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CC[NH+](CCO)CC5)cc4)cc3)nc21 ZINC000045228477 563125721 /nfs/dbraw/zinc/12/57/21/563125721.db2.gz BFPDAOYQEPYJOP-UHFFFAOYSA-N 1 2 426.564 4.315 1 0 IIAFLO C[C@@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 ZINC000045255051 563127224 /nfs/dbraw/zinc/12/72/24/563127224.db2.gz FVOQLVBIUBXWJR-RTBURBONSA-N 1 2 447.587 4.370 1 0 IIAFLO Nc1[nH+]cc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000072315812 563168352 /nfs/dbraw/zinc/16/83/52/563168352.db2.gz SOEIQDGWTONCHH-UHFFFAOYSA-N 1 2 427.426 4.489 1 0 IIAFLO Cc1cccc(N2CC[NH+](C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C ZINC000084688860 563176079 /nfs/dbraw/zinc/17/60/79/563176079.db2.gz MGPNVGWVWYINQN-DEOSSOPVSA-N 1 2 444.575 4.096 1 0 IIAFLO COC(=O)C(C)(C)[C@H](c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1cc[nH+]c1 ZINC000095562829 563182749 /nfs/dbraw/zinc/18/27/49/563182749.db2.gz SFBZZBVJJZCPGW-QFIPXVFZSA-N 1 2 439.512 4.441 1 0 IIAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH+]1CC2(CCO2)C1 ZINC000096935092 563199497 /nfs/dbraw/zinc/19/94/97/563199497.db2.gz FXIDWCQHUGMYAY-UHFFFAOYSA-N 1 2 444.894 4.028 1 0 IIAFLO O=C(OCc1ccccc1)N1CCC[C@@H](CNc2nc(-n3cnc4ccccc43)cc[nH+]2)C1 ZINC000003994962 562940589 /nfs/dbraw/zinc/94/05/89/562940589.db2.gz FIYKLHHUTOUPRW-FQEVSTJZSA-N 1 2 442.523 4.276 1 0 IIAFLO O=C(NCc1ccco1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000008671899 562960990 /nfs/dbraw/zinc/96/09/90/562960990.db2.gz ZJDFTCKBNOJBEZ-UHFFFAOYSA-N 1 2 432.499 4.350 3 0 IIAFLO CC(C)C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022941287 563026797 /nfs/dbraw/zinc/02/67/97/563026797.db2.gz NPOJZRKINKCVTE-QHCPKHFHSA-N 1 2 426.004 4.462 1 0 IIAFLO CC(C)C[C@H]1Cc2ccccc2N1C(=O)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022941287 563026798 /nfs/dbraw/zinc/02/67/98/563026798.db2.gz NPOJZRKINKCVTE-QHCPKHFHSA-N 1 2 426.004 4.462 1 0 IIAFLO O=C([C@H](c1ccccc1)C1CCCC1)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@@H]1CO ZINC000026980040 563038518 /nfs/dbraw/zinc/03/85/18/563038518.db2.gz NVFZUNWPVQAWLB-ZEQKJWHPSA-N 1 2 429.564 4.151 1 0 IIAFLO COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(NCCCn3cc[nH+]c3)n2)c1 ZINC000028565115 563057971 /nfs/dbraw/zinc/05/79/71/563057971.db2.gz XWNPZAWPFADIQP-UHFFFAOYSA-N 1 2 431.496 4.232 1 0 IIAFLO COc1cc(OC)c(OC)cc1CCc1cn(Cc2ccccc2)c2nc(N)[nH+]c(C)c12 ZINC000034875810 563088313 /nfs/dbraw/zinc/08/83/13/563088313.db2.gz OWNGEEWYGFANOW-UHFFFAOYSA-N 1 2 432.524 4.181 1 0 IIAFLO COc1cccc(Nc2c(C(N)=O)c[nH+]c3ccc(-c4ccc([S@@](C)=O)cc4)cc32)c1 ZINC000045186866 563122812 /nfs/dbraw/zinc/12/28/12/563122812.db2.gz KUTJSXALNHHPCB-HKBQPEDESA-N 1 2 431.517 4.490 1 0 IIAFLO Cc1cccc2nc(-c3ccc(-c4ccc(NC(=O)CN5CC[NH+](C)CC5)cc4)cc3)[nH]c21 ZINC000045335302 563131249 /nfs/dbraw/zinc/13/12/49/563131249.db2.gz AMIPVNAMAMGGED-UHFFFAOYSA-N 1 2 439.563 4.391 1 0 IIAFLO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccccc1F ZINC000049034115 563136078 /nfs/dbraw/zinc/13/60/78/563136078.db2.gz DWHCERFYSXMJLW-DHLKQENFSA-N 1 2 434.559 4.370 1 0 IIAFLO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccccc1F ZINC000049034115 563136079 /nfs/dbraw/zinc/13/60/79/563136079.db2.gz DWHCERFYSXMJLW-DHLKQENFSA-N 1 2 434.559 4.370 1 0 IIAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2cc(C(=O)N3CCCCC3)cs2)CC1 ZINC000053045773 563140945 /nfs/dbraw/zinc/14/09/45/563140945.db2.gz IDMGFFRFALKXDG-UHFFFAOYSA-N 1 2 427.614 4.484 1 0 IIAFLO C[C@@]1(C(=O)NCc2ccccc2Br)CC[N@@H+]1Cc1ccccc1OC(F)F ZINC000061908742 563149037 /nfs/dbraw/zinc/14/90/37/563149037.db2.gz PBQRCVNKJPSLPH-FQEVSTJZSA-N 1 2 439.300 4.331 3 0 IIAFLO C[C@@]1(C(=O)NCc2ccccc2Br)CC[N@H+]1Cc1ccccc1OC(F)F ZINC000061908742 563149038 /nfs/dbraw/zinc/14/90/38/563149038.db2.gz PBQRCVNKJPSLPH-FQEVSTJZSA-N 1 2 439.300 4.331 3 0 IIAFLO CC[N@@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(OC)cc23)C1 ZINC000072175775 563165528 /nfs/dbraw/zinc/16/55/28/563165528.db2.gz BDYJNWYUMBMVFE-UHFFFAOYSA-N 1 2 434.920 4.311 1 0 IIAFLO CC[N@H+]1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(OC)cc23)C1 ZINC000072175775 563165530 /nfs/dbraw/zinc/16/55/30/563165530.db2.gz BDYJNWYUMBMVFE-UHFFFAOYSA-N 1 2 434.920 4.311 1 0 IIAFLO COc1cc(/C=C2\CCCN3C[C@@H](COc4ccccc4)ON=C23)ccc1-n1c[nH+]c(C)c1 ZINC000095580332 563187298 /nfs/dbraw/zinc/18/72/98/563187298.db2.gz GFRAZNIPEBVVEG-RQLGBQGVSA-N 1 2 444.535 4.460 1 0 IIAFLO COc1ccc(Br)cc1-c1nc(C[NH+]2CCN(c3ccccc3)CC2)co1 ZINC000096299787 563197345 /nfs/dbraw/zinc/19/73/45/563197345.db2.gz TYIIYIRHCHVCLI-UHFFFAOYSA-N 1 2 428.330 4.435 1 0 IIAFLO Cc1cccc2nc(CNC(=O)C[N@H+]3Cc4ccccc4O[C@H](c4ccccc4F)C3)cn21 ZINC000011966249 562980002 /nfs/dbraw/zinc/98/00/02/562980002.db2.gz LTLVEGDYESRZFF-DEOSSOPVSA-N 1 2 444.510 4.034 1 0 IIAFLO Cc1cccc2nc(CNC(=O)C[N@@H+]3Cc4ccccc4O[C@H](c4ccccc4F)C3)cn21 ZINC000011966249 562980003 /nfs/dbraw/zinc/98/00/03/562980003.db2.gz LTLVEGDYESRZFF-DEOSSOPVSA-N 1 2 444.510 4.034 1 0 IIAFLO Fc1ccc2c(c1)nc(N1CC[NH+](Cc3ccc(Br)o3)CC1)c1cccn12 ZINC000013801528 563007872 /nfs/dbraw/zinc/00/78/72/563007872.db2.gz IIRHSIRKAUPOFI-UHFFFAOYSA-N 1 2 429.293 4.304 1 0 IIAFLO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)[nH+]c(C)n2)s1 ZINC000014952212 563015703 /nfs/dbraw/zinc/01/57/03/563015703.db2.gz JXKNOTHMBHBSTI-UHFFFAOYSA-N 1 2 444.948 4.036 1 0 IIAFLO COc1ccc(CN(CCN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925680 563025969 /nfs/dbraw/zinc/02/59/69/563025969.db2.gz MHMSJQGEVKUFEQ-JXMROGBWSA-N 1 2 442.607 4.428 1 0 IIAFLO COC(C)(OC)c1ccc([C@@](O)(Cn2cc[nH+]c2)c2ccc(-c3ccncc3)cc2)cc1 ZINC000026942382 563037996 /nfs/dbraw/zinc/03/79/96/563037996.db2.gz GXPPTSNVTRLUQE-AREMUKBSSA-N 1 2 429.520 4.347 1 0 IIAFLO COc1cc(CN(CCCn2cc[nH+]c2)C(=O)c2cc3sccc3n2C)cc(OC)c1 ZINC000028968388 563071058 /nfs/dbraw/zinc/07/10/58/563071058.db2.gz LGQCPPJLNWHRMN-UHFFFAOYSA-N 1 2 438.553 4.186 1 0 IIAFLO CN(CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)cc2)C1=N)C(=O)c1ccccc1 ZINC000029125552 563074373 /nfs/dbraw/zinc/07/43/73/563074373.db2.gz IRRXLNPEVFVCTK-UHFFFAOYSA-N 1 2 446.938 4.231 1 0 IIAFLO CN(CCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)cc2)C1=N)C(=O)c1ccccc1 ZINC000029125552 563074374 /nfs/dbraw/zinc/07/43/74/563074374.db2.gz IRRXLNPEVFVCTK-UHFFFAOYSA-N 1 2 446.938 4.231 1 0 IIAFLO CN(c1[nH]c2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH+]1)[C@@H]1CCOC1 ZINC000040937558 563113061 /nfs/dbraw/zinc/11/30/61/563113061.db2.gz SERMJUONYNLZRA-QGZVFWFLSA-N 1 2 432.446 4.378 1 0 IIAFLO C[C@H](Nc1nc(-n2cnc3ccccc32)cc[nH+]1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000045245394 563126467 /nfs/dbraw/zinc/12/64/67/563126467.db2.gz AWLLLUUZEDOUOR-FPOVZHCZSA-N 1 2 440.551 4.097 1 0 IIAFLO Cc1ccc(C2=C(c3ccccc3)[NH2+]N(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)o1 ZINC000064521346 563154340 /nfs/dbraw/zinc/15/43/40/563154340.db2.gz XMAAEPWCNIZGLB-HXUWFJFHSA-N 1 2 430.460 4.171 1 0 IIAFLO CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4c[nH+]c(C)c4)c(OC)c3)nc(N)c2c1C ZINC000066263441 563160901 /nfs/dbraw/zinc/16/09/01/563160901.db2.gz DCEQBIIVSVFVIF-VQHVLOKHSA-N 1 2 449.536 4.432 1 0 IIAFLO O=C(NC1CC[NH+]([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1 ZINC000072184541 563167752 /nfs/dbraw/zinc/16/77/52/563167752.db2.gz QRQNVSQURDEWOA-JOCHJYFZSA-N 1 2 442.897 4.392 1 0 IIAFLO Nc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cc[nH+]1 ZINC000084691032 563176578 /nfs/dbraw/zinc/17/65/78/563176578.db2.gz OLWPDQUBMRWMIJ-QFIPXVFZSA-N 1 2 429.549 4.127 1 0 IIAFLO Cc1cccc(C)c1-n1nnnc1[C@@H](C1CC1)[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000095599760 563192492 /nfs/dbraw/zinc/19/24/92/563192492.db2.gz SPRWVFOQCMUQGO-HSZRJFAPSA-N 1 2 443.555 4.123 3 0 IIAFLO C[C@@H](C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 ZINC000027988757 563048872 /nfs/dbraw/zinc/04/88/72/563048872.db2.gz LHCCKAKNHQFTRO-CJAUYULYSA-N 1 2 446.982 4.266 1 0 IIAFLO CN(C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 ZINC000028005998 563049444 /nfs/dbraw/zinc/04/94/44/563049444.db2.gz NQKPDYHOHCZLJS-XMMPIXPASA-N 1 2 447.970 4.192 1 0 IIAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+](C)[C@H](C)C(=O)N(C)C ZINC000034800047 563087276 /nfs/dbraw/zinc/08/72/76/563087276.db2.gz QANFVYUCQKENPQ-CYBMUJFWSA-N 1 2 445.926 4.083 1 0 IIAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+](C)[C@H](C)C(=O)N(C)C ZINC000034800047 563087277 /nfs/dbraw/zinc/08/72/77/563087277.db2.gz QANFVYUCQKENPQ-CYBMUJFWSA-N 1 2 445.926 4.083 1 0 IIAFLO C[C@@H]1C[N@H+](Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000040901520 563111023 /nfs/dbraw/zinc/11/10/23/563111023.db2.gz VEOGALWAYZUFRM-LJQANCHMSA-N 1 2 437.609 4.427 1 0 IIAFLO C[C@@H]1C[N@@H+](Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000040901520 563111024 /nfs/dbraw/zinc/11/10/24/563111024.db2.gz VEOGALWAYZUFRM-LJQANCHMSA-N 1 2 437.609 4.427 1 0 IIAFLO CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(CO)cc2[nH+]1 ZINC000045259571 563127678 /nfs/dbraw/zinc/12/76/78/563127678.db2.gz JXOBVBGRETYJJP-UHFFFAOYSA-N 1 2 445.498 4.192 1 0 IIAFLO COc1cccc(CCN2Cc3ccc(C(=O)NC(C)C)cc3[NH+]=C2c2cccnc2)c1 ZINC000045371708 563133449 /nfs/dbraw/zinc/13/34/49/563133449.db2.gz GZHDUNJDWQLNBK-UHFFFAOYSA-N 1 2 428.536 4.365 1 0 IIAFLO O=C1OC2(CN1c1ccccc1)CCN(c1[nH]c3ccc(Br)cc3[nH+]1)CC2 ZINC000064750300 563156791 /nfs/dbraw/zinc/15/67/91/563156791.db2.gz VNMDTHYZNXLTIK-UHFFFAOYSA-N 1 2 427.302 4.321 1 0 IIAFLO FC(F)(F)c1ccc(-c2nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)co2)cc1 ZINC000072181991 563167304 /nfs/dbraw/zinc/16/73/04/563167304.db2.gz QIAFPQLFPUQVIR-UHFFFAOYSA-N 1 2 445.441 4.407 1 0 IIAFLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1Cl)NC12CC3CC(CC(C3)C1)C2 ZINC000084669935 563175123 /nfs/dbraw/zinc/17/51/23/563175123.db2.gz GTXFIFLDRQIBPI-UHFFFAOYSA-N 1 2 433.980 4.141 1 0 IIAFLO Cc1cccc2nc(CNC(=O)C[N@H+]3Cc4ccccc4O[C@@H](c4ccccc4F)C3)cn21 ZINC000011966251 562979984 /nfs/dbraw/zinc/97/99/84/562979984.db2.gz LTLVEGDYESRZFF-XMMPIXPASA-N 1 2 444.510 4.034 1 0 IIAFLO Cc1cccc2nc(CNC(=O)C[N@@H+]3Cc4ccccc4O[C@@H](c4ccccc4F)C3)cn21 ZINC000011966251 562979985 /nfs/dbraw/zinc/97/99/85/562979985.db2.gz LTLVEGDYESRZFF-XMMPIXPASA-N 1 2 444.510 4.034 1 0 IIAFLO Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn32)[nH+]1 ZINC000012302621 562981025 /nfs/dbraw/zinc/98/10/25/562981025.db2.gz YJCYJXXFSULQCF-UHFFFAOYSA-N 1 2 428.968 4.058 3 0 IIAFLO O=C([C@@H](c1ccccc1)C1CCCC1)N1Cc2[nH+]cn(Cc3ccccc3)c2C[C@H]1CO ZINC000013446937 562987060 /nfs/dbraw/zinc/98/70/60/562987060.db2.gz NVFZUNWPVQAWLB-OZXSUGGESA-N 1 2 429.564 4.151 1 0 IIAFLO CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CC[N@@H+](Cc4ccc(F)cc4)C[C@H]3C)[nH]c21 ZINC000028530666 563057539 /nfs/dbraw/zinc/05/75/39/563057539.db2.gz XRBMEVHKZWOUBG-CQSZACIVSA-N 1 2 442.922 4.265 1 0 IIAFLO CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CC[N@H+](Cc4ccc(F)cc4)C[C@H]3C)[nH]c21 ZINC000028530666 563057540 /nfs/dbraw/zinc/05/75/40/563057540.db2.gz XRBMEVHKZWOUBG-CQSZACIVSA-N 1 2 442.922 4.265 1 0 IIAFLO CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3cc[nH+]c(Nc4ccc(F)cc4)c3)ccn2)C1 ZINC000028571437 563059322 /nfs/dbraw/zinc/05/93/22/563059322.db2.gz GLWXMYOBTQMICW-IBGZPJMESA-N 1 2 433.487 4.223 1 0 IIAFLO COc1ccc(C[NH+]2CCN([C@@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 ZINC000039238994 563098924 /nfs/dbraw/zinc/09/89/24/563098924.db2.gz LEMLVVIAHJNKGQ-RRPNLBNLSA-N 1 2 432.564 4.296 1 0 IIAFLO O=C(Nc1cccc2ccccc21)N1Cc2ccccc2N(CC[NH+]2CCOCC2)C1=O ZINC000040429718 563103226 /nfs/dbraw/zinc/10/32/26/563103226.db2.gz HJLBLBURTOHNHG-UHFFFAOYSA-N 1 2 430.508 4.146 1 0 IIAFLO CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2ccncc2)[nH+]1 ZINC000040763215 563106428 /nfs/dbraw/zinc/10/64/28/563106428.db2.gz BRATTWZIZIVAAP-NRFANRHFSA-N 1 2 427.593 4.251 1 0 IIAFLO CC(C)Cc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3c[nH+]ccc3N)cc2)ccc1C(=O)[O-] ZINC000040901515 563111042 /nfs/dbraw/zinc/11/10/42/563111042.db2.gz LCAAUXMMXJQKOH-VWLOTQADSA-N 1 2 433.552 4.093 1 0 IIAFLO FC(F)(F)c1nc2c(cccc2N2CC[NH+](Cc3cccc4[nH]c(=S)[nH]c43)CC2)[nH]1 ZINC000042920190 563116154 /nfs/dbraw/zinc/11/61/54/563116154.db2.gz LQBROJKIGRWRDQ-UHFFFAOYSA-N 1 2 432.475 4.443 1 0 IIAFLO CC[C@H]1Nc2[nH+]cnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Cl)cc2)C1=O ZINC000061959493 563152016 /nfs/dbraw/zinc/15/20/16/563152016.db2.gz AKXVBFUEWPWXEE-HXUWFJFHSA-N 1 2 433.943 4.430 3 0 IIAFLO O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000072172317 563165098 /nfs/dbraw/zinc/16/50/98/563165098.db2.gz OCLXFGLODKGRRE-UHFFFAOYSA-N 1 2 446.378 4.048 1 0 IIAFLO COc1ccccc1N1CC[NH+](Cc2coc(-c3ccccc3Br)n2)CC1 ZINC000072181170 563167127 /nfs/dbraw/zinc/16/71/27/563167127.db2.gz HIHPUHTXRSSROG-UHFFFAOYSA-N 1 2 428.330 4.435 1 0 IIAFLO CC[C@H](CO)[NH+](Cc1cc2c(cc1Cl)OCO2)Cc1cc2c(cc1Cl)OCO2 ZINC000073223769 563170940 /nfs/dbraw/zinc/17/09/40/563170940.db2.gz RFUYWORZQHSPKK-CQSZACIVSA-N 1 2 426.296 4.224 1 0 IIAFLO COc1cc2c(c3c1OCO3)-c1c3c(c(OC)cc1C[NH+](CCc1ccccc1)C2)OCO3 ZINC000084604853 563174205 /nfs/dbraw/zinc/17/42/05/563174205.db2.gz LTDFOLOHMQTICY-UHFFFAOYSA-N 1 2 447.487 4.387 1 0 IIAFLO C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c2nc[nH+]c3Nc2ccccc2)[C@H](O)[C@@H]1O ZINC000013809500 563008888 /nfs/dbraw/zinc/00/88/88/563008888.db2.gz CWAQUMZWZGTFON-HYYMDVBZSA-N 1 2 436.899 4.134 1 0 IIAFLO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccn3)CC2)cc1 ZINC000021159287 563025144 /nfs/dbraw/zinc/02/51/44/563025144.db2.gz XCAUFFFZHPMYHF-UHFFFAOYSA-N 1 2 439.563 4.321 1 0 IIAFLO O=C1CC[N@@H+]([C@@H]2CCCC[C@H]2OCCc2ccc(Br)cc2Br)C1 ZINC000028653795 563061337 /nfs/dbraw/zinc/06/13/37/563061337.db2.gz OEBOLDQUYJRXFJ-QZTJIDSGSA-N 1 2 445.195 4.357 1 0 IIAFLO O=C1CC[N@H+]([C@@H]2CCCC[C@H]2OCCc2ccc(Br)cc2Br)C1 ZINC000028653795 563061339 /nfs/dbraw/zinc/06/13/39/563061339.db2.gz OEBOLDQUYJRXFJ-QZTJIDSGSA-N 1 2 445.195 4.357 1 0 IIAFLO CC(=O)NCc1ccc2c(c1)[nH+]c(Cn1c3ccccc3n(C(C)C)c1=O)n2CCC(C)C ZINC000028952216 563069728 /nfs/dbraw/zinc/06/97/28/563069728.db2.gz VZYDPHRJZRXQBW-UHFFFAOYSA-N 1 2 447.583 4.464 1 0 IIAFLO CS(=O)(=O)c1ccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccc(F)cc2)cc1 ZINC000028960671 563070698 /nfs/dbraw/zinc/07/06/98/563070698.db2.gz RTWBLNOSOIEHFD-UHFFFAOYSA-N 1 2 435.480 4.287 1 0 IIAFLO CCCOC(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2cc[nH+]c2)cc1 ZINC000029341734 563078573 /nfs/dbraw/zinc/07/85/73/563078573.db2.gz ZSCWBXSSDLNENA-XMMPIXPASA-N 1 2 438.524 4.261 1 0 IIAFLO CCOC(=O)C(C)(C)CCCCO[C@@H](COCc1ccc(OC)cc1)Cn1cc[nH+]c1 ZINC000029481827 563081131 /nfs/dbraw/zinc/08/11/31/563081131.db2.gz OBSLRKBLZYDQFS-JOCHJYFZSA-N 1 2 432.561 4.253 1 0 IIAFLO Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3c[nH+]cn3C)nc1)CC2 ZINC000029549969 563081863 /nfs/dbraw/zinc/08/18/63/563081863.db2.gz LBADZHVGVVXFCB-UHFFFAOYSA-N 1 2 431.418 4.316 1 0 IIAFLO CN(c1[nH]c2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH+]1)[C@H]1CCOC1 ZINC000040937559 563113094 /nfs/dbraw/zinc/11/30/94/563113094.db2.gz SERMJUONYNLZRA-KRWDZBQOSA-N 1 2 432.446 4.378 1 0 IIAFLO O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCCn3cc[nH+]c3)c1cc2-c1ccccc1 ZINC000042887438 563115921 /nfs/dbraw/zinc/11/59/21/563115921.db2.gz KSTJZQFBPSHFQK-UHFFFAOYSA-N 1 2 436.471 4.338 1 0 IIAFLO COc1ccccc1N1CC[NH+]([C@@H](C(=O)NCc2cccc(F)c2)c2ccc(C)cc2)CC1 ZINC000045229843 563125932 /nfs/dbraw/zinc/12/59/32/563125932.db2.gz VNUBYKVLBCXKES-AREMUKBSSA-N 1 2 447.554 4.322 1 0 IIAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@@H](C[C@@H](O)c2ccccc2)S1(=O)=O ZINC000058511849 563143775 /nfs/dbraw/zinc/14/37/75/563143775.db2.gz SUODWKMMJQIJQB-IWMITWMQSA-N 1 2 431.945 4.065 1 0 IIAFLO C[C@@H](c1ccc(Cl)cc1)N1Cc2c[nH+]cn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O ZINC000058511356 563143821 /nfs/dbraw/zinc/14/38/21/563143821.db2.gz SUODWKMMJQIJQB-ONGXBYRLSA-N 1 2 431.945 4.065 1 0 IIAFLO C[N@@H+]1CCc2nc(C(=O)NCc3ccccc3NC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065921 563156971 /nfs/dbraw/zinc/15/69/71/563156971.db2.gz OXQIEIPMAQNQEY-UHFFFAOYSA-N 1 2 446.985 4.028 1 0 IIAFLO C[N@H+]1CCc2nc(C(=O)NCc3ccccc3NC(=O)c3ccc(Cl)s3)sc2C1 ZINC000066065921 563156972 /nfs/dbraw/zinc/15/69/72/563156972.db2.gz OXQIEIPMAQNQEY-UHFFFAOYSA-N 1 2 446.985 4.028 1 0 IIAFLO [NH3+]CC[NH2+][C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2C1 ZINC000066111539 563158856 /nfs/dbraw/zinc/15/88/56/563158856.db2.gz UYZVFAAPDBHGBU-LJQANCHMSA-N 1 2 433.552 4.364 1 0 IIAFLO COc1ccc2c(c1)c(C1=C(Cl)C[N@H+](C)C1)cn2S(=O)(=O)c1cccc(Cl)c1 ZINC000072177897 563166118 /nfs/dbraw/zinc/16/61/18/563166118.db2.gz NMJMCDTYCASJJV-UHFFFAOYSA-N 1 2 437.348 4.436 1 0 IIAFLO COc1ccc2c(c1)c(C1=C(Cl)C[N@@H+](C)C1)cn2S(=O)(=O)c1cccc(Cl)c1 ZINC000072177897 563166119 /nfs/dbraw/zinc/16/61/19/563166119.db2.gz NMJMCDTYCASJJV-UHFFFAOYSA-N 1 2 437.348 4.436 1 0 IIAFLO CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3[nH+]cnc4c3ccn4C)cc2)c1 ZINC000073276960 563171686 /nfs/dbraw/zinc/17/16/86/563171686.db2.gz HENQQNHTKQZKIP-UHFFFAOYSA-N 1 2 428.496 4.418 1 0 IIAFLO CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(C)[nH+]1 ZINC000000599875 562918648 /nfs/dbraw/zinc/91/86/48/562918648.db2.gz OFWJFZFMDUHKNG-UHFFFAOYSA-N 1 2 429.480 4.165 1 0 IIAFLO CCCCc1nn2c(C)c(C)[nH+]c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825699 563010495 /nfs/dbraw/zinc/01/04/95/563010495.db2.gz IKPIQIRENDIBSZ-UHFFFAOYSA-N 1 2 426.528 4.386 1 0 IIAFLO C[N@H+]1CC=C(c2c(=O)cc(O)c3c(O)cc(-c4ccccc4Br)oc2-3)CC1 ZINC000025990296 563028072 /nfs/dbraw/zinc/02/80/72/563028072.db2.gz PSTGYBOOBIPBAU-UHFFFAOYSA-N 1 2 428.282 4.353 1 0 IIAFLO C[N@@H+]1CC=C(c2c(=O)cc(O)c3c(O)cc(-c4ccccc4Br)oc2-3)CC1 ZINC000025990296 563028073 /nfs/dbraw/zinc/02/80/73/563028073.db2.gz PSTGYBOOBIPBAU-UHFFFAOYSA-N 1 2 428.282 4.353 1 0 IIAFLO CN1CC[NH+](CCCCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 ZINC000028565859 563058205 /nfs/dbraw/zinc/05/82/05/563058205.db2.gz QBCIVMIDOWQJTE-UHFFFAOYSA-N 1 2 436.552 4.352 1 0 IIAFLO Clc1ccc(N2CC[NH+](Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl ZINC000036216611 563092141 /nfs/dbraw/zinc/09/21/41/563092141.db2.gz ACHQQXOLWIKHRK-UHFFFAOYSA-N 1 2 445.398 4.349 1 0 IIAFLO C[NH+]1CCN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccccc2)CC1 ZINC000043013843 563116665 /nfs/dbraw/zinc/11/66/65/563116665.db2.gz KDAMRQYVAHQTIS-UHFFFAOYSA-N 1 2 436.458 4.239 1 0 IIAFLO CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccccc3)CC2)[nH+]1 ZINC000073298369 563172224 /nfs/dbraw/zinc/17/22/24/563172224.db2.gz CQFKLQUZXGLPDN-UHFFFAOYSA-N 1 2 445.571 4.299 1 0 IIAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CC(OC)C1 ZINC000096935089 563199487 /nfs/dbraw/zinc/19/94/87/563199487.db2.gz PCOJXJDERCUUJF-UHFFFAOYSA-N 1 2 446.910 4.274 1 0 IIAFLO O=C1CCCCN1Cc1cc(C[NH+]2CCN(c3ccccc3Oc3ccccc3)CC2)on1 ZINC000013817425 563009592 /nfs/dbraw/zinc/00/95/92/563009592.db2.gz YEVKDYPUKCQOFQ-UHFFFAOYSA-N 1 2 446.551 4.302 1 0 IIAFLO O=C1OCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026669872 563035300 /nfs/dbraw/zinc/03/53/00/563035300.db2.gz IQYAQOBEDQHMKC-GGAORHGYSA-N 1 2 443.950 4.126 1 0 IIAFLO COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCn3cc[nH+]c3)n2)cc1OC ZINC000028530897 563057629 /nfs/dbraw/zinc/05/76/29/563057629.db2.gz PJAWFHCWRYYJTA-UHFFFAOYSA-N 1 2 431.496 4.232 1 0 IIAFLO CC(=O)c1cc(Cl)c(Cl)cc1OC[C@H](O)C[NH+]1CCN(c2ccccc2C)CC1 ZINC000028636205 563059877 /nfs/dbraw/zinc/05/98/77/563059877.db2.gz RXCACFKQTYARPO-QGZVFWFLSA-N 1 2 437.367 4.066 1 0 IIAFLO Cc1cccc(C)c1Nc1nn(CC[NH+]2CCOCC2)c2nc(Nc3ccccc3)ncc12 ZINC000034894713 563088543 /nfs/dbraw/zinc/08/85/43/563088543.db2.gz LDAWSYOWVKTXAN-UHFFFAOYSA-N 1 2 443.555 4.263 1 0 IIAFLO CC(C)[NH+]1CCN(c2nc3c(cccc3S(=O)(=O)c3cccc4ccccc43)o2)CC1 ZINC000040862369 563108325 /nfs/dbraw/zinc/10/83/25/563108325.db2.gz RZSRDRPXXPEKAN-UHFFFAOYSA-N 1 2 435.549 4.344 1 0 IIAFLO COc1cnn([C@@H](C)c2ccccc2)c(=O)c1Nc1ccc(-n2c[nH+]c(C)c2)c(OC)c1 ZINC000043203274 563119567 /nfs/dbraw/zinc/11/95/67/563119567.db2.gz GYMUSGMPWVSZNS-KRWDZBQOSA-N 1 2 431.496 4.108 1 0 IIAFLO C[C@H](CC(=O)N(C)C)CC(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045337898 563131670 /nfs/dbraw/zinc/13/16/70/563131670.db2.gz IZXYJNVWSOPVJL-CLOONOSVSA-N 1 2 442.003 4.078 1 0 IIAFLO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(F)c1 ZINC000049034121 563136083 /nfs/dbraw/zinc/13/60/83/563136083.db2.gz PPYIFDYCZNADPT-RDGATRHJSA-N 1 2 434.559 4.370 1 0 IIAFLO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(F)c1 ZINC000049034121 563136085 /nfs/dbraw/zinc/13/60/85/563136085.db2.gz PPYIFDYCZNADPT-RDGATRHJSA-N 1 2 434.559 4.370 1 0 IIAFLO FC(F)(F)c1cccc(-n2cc(C3=NO[C@@H](C[NH+]4CCOCC4)C3)c3ccccc32)c1 ZINC000066066170 563157028 /nfs/dbraw/zinc/15/70/28/563157028.db2.gz MCDXQLCWRMIIJA-GOSISDBHSA-N 1 2 429.442 4.475 1 0 IIAFLO O=C(NC1CC[NH+]([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccccc1F ZINC000072101629 563162770 /nfs/dbraw/zinc/16/27/70/563162770.db2.gz OPHROQCQNYRESS-QFIPXVFZSA-N 1 2 442.897 4.392 1 0 IIAFLO c1ccc(Cc2nc([C@@H]([NH2+]Cc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1 ZINC000072186266 563168201 /nfs/dbraw/zinc/16/82/01/563168201.db2.gz UPCNXPYTSQIKMW-DEOSSOPVSA-N 1 2 447.535 4.072 1 0 IIAFLO COc1ccc(NS(=O)(=O)c2ccc(-c3ccoc3)s2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000095598554 563192167 /nfs/dbraw/zinc/19/21/67/563192167.db2.gz CSMCPLGPWBDTMA-GASCZTMLSA-N 1 2 447.582 4.004 1 0 IIAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813364 563009031 /nfs/dbraw/zinc/00/90/31/563009031.db2.gz MESCZZRDZFQCFT-NRFANRHFSA-N 1 2 439.357 4.152 1 0 IIAFLO CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000013813364 563009032 /nfs/dbraw/zinc/00/90/32/563009032.db2.gz MESCZZRDZFQCFT-NRFANRHFSA-N 1 2 439.357 4.152 1 0 IIAFLO O=S(=O)(NCCCCCCCCCCc1c[nH]c[nH+]1)NCc1ccc(Cl)cc1 ZINC000026839360 563037458 /nfs/dbraw/zinc/03/74/58/563037458.db2.gz QPAMPWHQHSLCJY-UHFFFAOYSA-N 1 2 427.014 4.351 1 0 IIAFLO O=S(=O)(NCCCCCCCCCCc1c[nH+]c[nH]1)NCc1ccc(Cl)cc1 ZINC000026839360 563037460 /nfs/dbraw/zinc/03/74/60/563037460.db2.gz QPAMPWHQHSLCJY-UHFFFAOYSA-N 1 2 427.014 4.351 1 0 IIAFLO Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCOCC3)cc2)n2c[nH+]cc12 ZINC000028642458 563060542 /nfs/dbraw/zinc/06/05/42/563060542.db2.gz RCDKTEIYEZIQCO-UHFFFAOYSA-N 1 2 443.551 4.468 1 0 IIAFLO CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)[nH+]cc(C(N)=O)c3Nc2ccccc2)cc1 ZINC000028960619 563070752 /nfs/dbraw/zinc/07/07/52/563070752.db2.gz ZBEVQJRSRISOPD-UHFFFAOYSA-N 1 2 431.517 4.289 1 0 IIAFLO O=C(Nc1cccnc1C(=O)NCC1CCC1)c1ccc(Cn2cc[nH+]c2)c2ccccc12 ZINC000038239994 563097121 /nfs/dbraw/zinc/09/71/21/563097121.db2.gz WPWIYVXRDZNMPU-UHFFFAOYSA-N 1 2 439.519 4.262 1 0 IIAFLO Cc1cc(Oc2cc[nH+]c(Nc3ccc(S(N)(=O)=O)cc3)c2)c(-c2ccccn2)nc1C ZINC000045298738 563128956 /nfs/dbraw/zinc/12/89/56/563128956.db2.gz MOALCIOHALXUMT-UHFFFAOYSA-N 1 2 447.520 4.339 1 0 IIAFLO CC(=O)Cc1cc(O)cc2oc(C[C@]3(C)Cc4[nH+]c(C)cc5cc(O)cc(c54)O3)cc(=O)c12 ZINC000049018974 563135491 /nfs/dbraw/zinc/13/54/91/563135491.db2.gz HZJJDGVISZWXLO-AREMUKBSSA-N 1 2 445.471 4.129 1 0 IIAFLO CC(C)n1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH+](C)CC3)ccc21 ZINC000064447106 563153122 /nfs/dbraw/zinc/15/31/22/563153122.db2.gz SKALLUGUIYFQTL-UHFFFAOYSA-N 1 2 448.592 4.355 1 0 IIAFLO Oc1ccc2nc(C[NH+]3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1 ZINC000064528012 563154654 /nfs/dbraw/zinc/15/46/54/563154654.db2.gz SAFXWXOHINAWTK-UHFFFAOYSA-N 1 2 447.320 4.328 1 0 IIAFLO COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000066103797 563158653 /nfs/dbraw/zinc/15/86/53/563158653.db2.gz FYZJHRCTIXBLSV-UHFFFAOYSA-N 1 2 436.466 4.136 1 0 IIAFLO COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2cc[nH+]c2)cc1 ZINC000071329718 563162372 /nfs/dbraw/zinc/16/23/72/563162372.db2.gz BAKWTAHNLSSCMX-WBYKHBECSA-N 1 2 447.535 4.066 1 0 IIAFLO CN(C)c1[nH+]cccc1[C@@H](OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 ZINC000073279806 563171825 /nfs/dbraw/zinc/17/18/25/563171825.db2.gz ZDGLZBVBKYHHGT-NRFANRHFSA-N 1 2 428.964 4.197 1 0 IIAFLO COc1cc2nncc(-c3c[nH+]c(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1N(C)C ZINC000095574964 563185535 /nfs/dbraw/zinc/18/55/35/563185535.db2.gz AONRQEAUKPBSCN-UHFFFAOYSA-N 1 2 435.572 4.062 1 0 IIAFLO