smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CCc1cn[nH]c1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011873084 562979613 /nfs/dbraw/zinc/97/96/13/562979613.db2.gz FVSLTJWPLHNWBI-HSZRJFAPSA-N 1 2 447.539 2.594 3 0 IFAFLO CN(CCc1cn[nH]c1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011873084 562979615 /nfs/dbraw/zinc/97/96/15/562979615.db2.gz FVSLTJWPLHNWBI-HSZRJFAPSA-N 1 2 447.539 2.594 3 0 IFAFLO O=C(CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012303151 562981063 /nfs/dbraw/zinc/98/10/63/562981063.db2.gz HKVRXIQMBXMMQI-SFHVURJKSA-N 1 2 436.560 2.663 3 0 IFAFLO COc1ccc(Br)c(O)c1C(=O)NCC[NH+]1CCN(c2ccccc2)CC1 ZINC000013761256 563005117 /nfs/dbraw/zinc/00/51/17/563005117.db2.gz UTRNBIMBKRRKDH-UHFFFAOYSA-N 1 2 434.334 2.715 1 0 IFAFLO O=C(Cc1ccc[n+]([O-])c1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027993652 563048995 /nfs/dbraw/zinc/04/89/95/563048995.db2.gz FWNUTUFWZCIFLW-RUZDIDTESA-N 1 2 448.954 2.943 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(O)c3c(=O)cc(O)c([C@@H]4CC[N@@H+](C)C[C@H]4O)c-3o2)n1 ZINC000058601955 563145778 /nfs/dbraw/zinc/14/57/78/563145778.db2.gz SVSLKZGKLLNZJL-MLGOLLRUSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(O)c3c(=O)cc(O)c([C@@H]4CC[N@H+](C)C[C@H]4O)c-3o2)n1 ZINC000058601955 563145779 /nfs/dbraw/zinc/14/57/79/563145779.db2.gz SVSLKZGKLLNZJL-MLGOLLRUSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@@H]4CC[N@@H+](C)C[C@H]4O)c3o2)n1 ZINC000058601955 563145780 /nfs/dbraw/zinc/14/57/80/563145780.db2.gz SVSLKZGKLLNZJL-MLGOLLRUSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@@H]4CC[N@H+](C)C[C@H]4O)c3o2)n1 ZINC000058601955 563145781 /nfs/dbraw/zinc/14/57/81/563145781.db2.gz SVSLKZGKLLNZJL-MLGOLLRUSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(F)c2)C1 ZINC000059545799 563146652 /nfs/dbraw/zinc/14/66/52/563146652.db2.gz VVAJTIPBZKRLDC-GDXASINISA-N 1 2 436.509 2.694 1 0 IFAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccccc2)C[C@@H](COC(C)=O)O1 ZINC000061926898 563150047 /nfs/dbraw/zinc/15/00/47/563150047.db2.gz AULMCZFLKRYLIJ-VQTJNVASSA-N 1 2 438.532 2.635 3 0 IFAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H](COC(C)=O)O1 ZINC000061926898 563150048 /nfs/dbraw/zinc/15/00/48/563150048.db2.gz AULMCZFLKRYLIJ-VQTJNVASSA-N 1 2 438.532 2.635 3 0 IFAFLO C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)[nH+]c(N)n2)C1 ZINC000064746497 563156807 /nfs/dbraw/zinc/15/68/07/563156807.db2.gz YEIVLMDWYXFKHN-TZMCWYRMSA-N 1 2 438.536 2.924 1 0 in-vitro IFAFLO O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2cccc[nH+]2)CC1 ZINC000084689761 563176204 /nfs/dbraw/zinc/17/62/04/563176204.db2.gz ZPDQGDNBLYIOEK-UHFFFAOYSA-N 1 2 447.514 2.736 1 0 IFAFLO O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1 ZINC000095580920 563187372 /nfs/dbraw/zinc/18/73/72/563187372.db2.gz OEIKZGLPKJMFJC-UHFFFAOYSA-N 1 2 425.573 2.759 1 0 IFAFLO CCCS(=O)(=O)N1CC[NH+](C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1 ZINC000095585430 563188952 /nfs/dbraw/zinc/18/89/52/563188952.db2.gz WGPUIGYRHWZLQD-UHFFFAOYSA-N 1 2 439.597 2.924 1 0 IFAFLO CCCCC[C@H](C[C@@H](OC(=O)C[NH2+]C)[C@H](CO)Cc1ccc(O)c(OC)c1)OC(C)=O ZINC000085596862 291342022 /nfs/dbraw/zinc/34/20/22/291342022.db2.gz QUVKZXOHJYWDNE-QKNQBKEWSA-N 1 2 439.549 2.585 1 0 biogenic,in-vitro IFAFLO COc1cccc(CCc2nnc(CCC(=O)N3CC[NH+](Cc4ccccn4)CC3)o2)c1 ZINC000013636596 562998327 /nfs/dbraw/zinc/99/83/27/562998327.db2.gz ZIKRFNKUTURKDC-UHFFFAOYSA-N 1 2 435.528 2.535 3 0 IFAFLO C[N@H+](Cc1ccccc1)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979461 563017287 /nfs/dbraw/zinc/01/72/87/563017287.db2.gz SAUVKIVZRRWJCU-LJQANCHMSA-N 1 2 436.487 2.985 1 0 IFAFLO C[N@@H+](Cc1ccccc1)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979461 563017288 /nfs/dbraw/zinc/01/72/88/563017288.db2.gz SAUVKIVZRRWJCU-LJQANCHMSA-N 1 2 436.487 2.985 1 0 IFAFLO O=C(CCc1nnc(-c2ccsc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020255786 563024226 /nfs/dbraw/zinc/02/42/26/563024226.db2.gz CROTXLYXDBOMHD-UHFFFAOYSA-N 1 2 426.498 2.804 3 0 IFAFLO O=C1NCCN1CCN1CC[NH+]([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 ZINC000022463657 563025737 /nfs/dbraw/zinc/02/57/37/563025737.db2.gz NPJJUFNUABZHLO-GOSISDBHSA-N 1 2 431.993 2.990 1 0 IFAFLO CCOC(=O)[C@@]1(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)Cc2ccccc2NC1=O ZINC000026265848 563030346 /nfs/dbraw/zinc/03/03/46/563030346.db2.gz ONVXPMIEVKKVER-HSZRJFAPSA-N 1 2 427.932 2.954 1 0 IFAFLO O=C(Cc1ccc[n+]([O-])c1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028000407 563049178 /nfs/dbraw/zinc/04/91/78/563049178.db2.gz FWNUTUFWZCIFLW-VWLOTQADSA-N 1 2 448.954 2.943 1 0 IFAFLO O=C(CNC(=O)c1cc2cc(Cl)ccc2[nH]1)N(CC[NH+]1CCOCC1)C1CCCC1 ZINC000028126310 563051222 /nfs/dbraw/zinc/05/12/22/563051222.db2.gz IWLKHNNMZIAIGM-UHFFFAOYSA-N 1 2 432.952 2.655 1 0 IFAFLO Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4cc[nH+]c4)nc4ccccc43)CC2)cc1 ZINC000036382541 563094011 /nfs/dbraw/zinc/09/40/11/563094011.db2.gz QAKUHBCAVCIBEX-UHFFFAOYSA-N 1 2 434.525 2.635 1 0 IFAFLO C[C@@H](Nc1nc(N2CCC(C[C@H]([NH3+])C(=O)[O-])CC2)nc(N)[nH+]1)c1ccc2ccccc2c1 ZINC000040862487 563108307 /nfs/dbraw/zinc/10/83/07/563108307.db2.gz KMPMSVUDMRYDRC-KUHUBIRLSA-N 1 2 435.532 2.799 1 0 IFAFLO C[C@@H](Nc1nc(N)[nH+]c(N2CCC(C[C@H]([NH3+])C(=O)[O-])CC2)n1)c1ccc2ccccc2c1 ZINC000040862487 563108308 /nfs/dbraw/zinc/10/83/08/563108308.db2.gz KMPMSVUDMRYDRC-KUHUBIRLSA-N 1 2 435.532 2.799 1 0 IFAFLO C[C@@H](Nc1nc(N)nc(N2CCC(C[C@H]([NH3+])C(=O)[O-])CC2)[nH+]1)c1ccc2ccccc2c1 ZINC000040862487 563108310 /nfs/dbraw/zinc/10/83/10/563108310.db2.gz KMPMSVUDMRYDRC-KUHUBIRLSA-N 1 2 435.532 2.799 1 0 IFAFLO C[NH+]1CCN(CCOc2cc(O)c3c(=O)cc(-c4ccc5c(c4)OCCO5)oc3c2)CC1 ZINC000040950691 563113935 /nfs/dbraw/zinc/11/39/35/563113935.db2.gz BUEXULWVTDEUQH-UHFFFAOYSA-N 1 2 438.480 2.563 1 0 IFAFLO CC(=O)N1CC[NH+](C[C@H](C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1 ZINC000045357440 563132723 /nfs/dbraw/zinc/13/27/23/563132723.db2.gz HXEWFZXRPYVCFM-INIZCTEOSA-N 1 2 439.585 2.893 1 0 IFAFLO Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CC[NH+]1CCOCC1)CCC2 ZINC000064454146 563153572 /nfs/dbraw/zinc/15/35/72/563153572.db2.gz GRDPLDYSIKQSRC-JXAWBTAJSA-N 1 2 438.503 2.676 1 0 IFAFLO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612490 562998055 /nfs/dbraw/zinc/99/80/55/562998055.db2.gz NQVUXEIPELMACW-LLVKDONJSA-N 1 2 444.421 2.855 1 0 IFAFLO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612490 562998056 /nfs/dbraw/zinc/99/80/56/562998056.db2.gz NQVUXEIPELMACW-LLVKDONJSA-N 1 2 444.421 2.855 1 0 IFAFLO Cc1c(C(=O)NCC(C)(C)[NH+]2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000020255088 563024222 /nfs/dbraw/zinc/02/42/22/563024222.db2.gz XXKOHLFLHUEADK-UHFFFAOYSA-N 1 2 446.555 2.577 1 0 IFAFLO O=C(N[C@@H](Cc1ccccc1)C[NH+]1CCN(c2nsnc2Cl)CC1)c1ccccn1 ZINC000026012545 563028458 /nfs/dbraw/zinc/02/84/58/563028458.db2.gz ZHPWXFYDIKHBRN-KRWDZBQOSA-N 1 2 442.976 2.750 1 0 IFAFLO CC(C)(C)c1nc2c(nnn2Cc2ccccc2Cl)c(NCC[NH+]2CCOCC2)n1 ZINC000026417235 563031930 /nfs/dbraw/zinc/03/19/30/563031930.db2.gz VHTFUJCCGOFUFU-UHFFFAOYSA-N 1 2 429.956 2.965 3 0 IFAFLO CCS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(C2CC2)c1=O ZINC000028820891 563065315 /nfs/dbraw/zinc/06/53/15/563065315.db2.gz NXXXNNQCMNNNRX-UHFFFAOYSA-N 1 2 439.541 2.756 1 0 IFAFLO COc1cc(N)c(Br)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029213036 563076598 /nfs/dbraw/zinc/07/65/98/563076598.db2.gz PJQUWSVFXOLCMD-HNNXBMFYSA-N 1 2 434.334 2.671 1 0 IFAFLO COc1cc(N)c(Br)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029213036 563076599 /nfs/dbraw/zinc/07/65/99/563076599.db2.gz PJQUWSVFXOLCMD-HNNXBMFYSA-N 1 2 434.334 2.671 1 0 IFAFLO Cc1cc(N2CCCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2cc[nH+]c2)n1 ZINC000035272709 563089698 /nfs/dbraw/zinc/08/96/98/563089698.db2.gz SAKNCIOIYNBASO-GOSISDBHSA-N 1 2 434.500 2.765 1 0 IFAFLO CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(S(=O)(=O)N(C)C)c1=O ZINC000038142851 563096174 /nfs/dbraw/zinc/09/61/74/563096174.db2.gz KFNGMMAPJNGNHU-UHFFFAOYSA-N 1 2 441.557 2.902 1 0 IFAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C ZINC000038994180 563098729 /nfs/dbraw/zinc/09/87/29/563098729.db2.gz PVTKDXZNSUHUMO-UHFFFAOYSA-N 1 2 435.532 2.614 1 0 in-vivo IFAFLO Nc1nc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c2ccsc2[nH+]1 ZINC000045364694 563132985 /nfs/dbraw/zinc/13/29/85/563132985.db2.gz BCYUTHQKAUBIKD-UHFFFAOYSA-N 1 2 448.346 2.764 1 0 IFAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2o1 ZINC000045368093 563133237 /nfs/dbraw/zinc/13/32/37/563133237.db2.gz NHHOPGGRIJFZHR-KRWDZBQOSA-N 1 2 445.527 2.564 1 0 IFAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(F)c2)C1 ZINC000059545800 563146645 /nfs/dbraw/zinc/14/66/45/563146645.db2.gz VVAJTIPBZKRLDC-SLZMIMFISA-N 1 2 436.509 2.694 1 0 IFAFLO CCS(=O)(=O)NC1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141453 563164740 /nfs/dbraw/zinc/16/47/40/563164740.db2.gz MUFFADVTDULLBO-GOSISDBHSA-N 1 2 428.480 2.989 1 0 IFAFLO CCOCc1c(C(=O)NCc2c[nH+]cn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273277 563196839 /nfs/dbraw/zinc/19/68/39/563196839.db2.gz SLNXXLUEPYIGAG-UHFFFAOYSA-N 1 2 437.529 2.899 1 0 IFAFLO Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000009686091 132325861 /nfs/dbraw/zinc/32/58/61/132325861.db2.gz DLYMJERVZCZJJX-UHFFFAOYSA-N 1 2 440.507 2.506 1 0 IFAFLO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 ZINC000011817567 562979411 /nfs/dbraw/zinc/97/94/11/562979411.db2.gz LQQLMWMWYVSGLT-XMMPIXPASA-N 1 2 444.535 2.923 3 0 IFAFLO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 ZINC000011817567 562979413 /nfs/dbraw/zinc/97/94/13/562979413.db2.gz LQQLMWMWYVSGLT-XMMPIXPASA-N 1 2 444.535 2.923 3 0 IFAFLO NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(C4=[NH+]CCN4)c3)n2)c1 ZINC000012355224 562981274 /nfs/dbraw/zinc/98/12/74/562981274.db2.gz KDDSLUYCOZXRQI-UHFFFAOYSA-N 1 2 433.424 2.704 1 0 IFAFLO Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)on1 ZINC000012372926 562981902 /nfs/dbraw/zinc/98/19/02/562981902.db2.gz KJAPSDYIKFIXCC-HSZRJFAPSA-N 1 2 432.524 2.999 3 0 IFAFLO Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)on1 ZINC000012372926 562981903 /nfs/dbraw/zinc/98/19/03/562981903.db2.gz KJAPSDYIKFIXCC-HSZRJFAPSA-N 1 2 432.524 2.999 3 0 IFAFLO OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000013528442 562991911 /nfs/dbraw/zinc/99/19/11/562991911.db2.gz WEPJBRSBEXYEES-JEBQKTDQSA-N 1 2 436.443 2.593 1 0 IFAFLO CC(C)c1c(C(=O)NCC[NH+]2CCOCC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000020999504 563025188 /nfs/dbraw/zinc/02/51/88/563025188.db2.gz HGIAPQIBLMOGIQ-UHFFFAOYSA-N 1 2 426.546 2.576 1 0 IFAFLO O=C(Cc1cc[n+]([O-])cc1)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028000402 563049193 /nfs/dbraw/zinc/04/91/93/563049193.db2.gz JRJBZNREZCJQCS-RUZDIDTESA-N 1 2 448.954 2.943 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)cc3c2=O)CC1 ZINC000028567585 563058386 /nfs/dbraw/zinc/05/83/86/563058386.db2.gz ILABPHCYHIWJGY-UHFFFAOYSA-N 1 2 445.523 2.928 1 0 IFAFLO Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NCC[NH+]4CCOCC4)cc32)cc1 ZINC000033362352 563084419 /nfs/dbraw/zinc/08/44/19/563084419.db2.gz DHFYLEUKASUXFY-UHFFFAOYSA-N 1 2 425.554 2.696 3 0 IFAFLO COc1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1OC ZINC000035271144 563089728 /nfs/dbraw/zinc/08/97/28/563089728.db2.gz XBKKUUPXEKAGJX-SFHVURJKSA-N 1 2 436.516 2.745 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040937700 563113032 /nfs/dbraw/zinc/11/30/32/563113032.db2.gz JRTYMGUXHKIIRB-LEWJYISDSA-N 1 2 438.553 2.585 1 0 IFAFLO COCCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CC[NH2+]C3)c2cc1OC ZINC000066113734 563159160 /nfs/dbraw/zinc/15/91/60/563159160.db2.gz YGSLRVBZRCPLON-AWEZNQCLSA-N 1 2 428.464 2.949 1 0 IFAFLO CCc1[nH]nc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1C ZINC000011935772 562979870 /nfs/dbraw/zinc/97/98/70/562979870.db2.gz KZSQRBNZSZNIGB-IBGZPJMESA-N 1 2 438.576 2.657 3 0 IFAFLO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 ZINC000012449024 562982198 /nfs/dbraw/zinc/98/21/98/562982198.db2.gz GBFBXWIZYNCBMI-XMMPIXPASA-N 1 2 444.535 2.634 3 0 IFAFLO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 ZINC000012449024 562982199 /nfs/dbraw/zinc/98/21/99/562982199.db2.gz GBFBXWIZYNCBMI-XMMPIXPASA-N 1 2 444.535 2.634 3 0 IFAFLO COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CC[NH+](Cc2c[nH]cn2)CC1 ZINC000013472198 562987867 /nfs/dbraw/zinc/98/78/67/562987867.db2.gz OCIJDRQRGWQUAT-FQEVSTJZSA-N 1 2 430.574 2.811 1 0 IFAFLO COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CC[NH+](Cc2cnc[nH]2)CC1 ZINC000013472198 562987868 /nfs/dbraw/zinc/98/78/68/562987868.db2.gz OCIJDRQRGWQUAT-FQEVSTJZSA-N 1 2 430.574 2.811 1 0 IFAFLO O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCCCn1cc[nH+]c1 ZINC000013527414 562991807 /nfs/dbraw/zinc/99/18/07/562991807.db2.gz NBDPWGFQTIQGHE-UHFFFAOYSA-N 1 2 448.495 2.852 1 0 IFAFLO CN1CCC=C(c2nsnc2OCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523783 563043018 /nfs/dbraw/zinc/04/30/18/563043018.db2.gz OKNSKIGDRJKLIR-UHFFFAOYSA-N 1 2 434.591 2.675 1 0 IFAFLO CN1CCC=C(c2nsnc2OCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523783 563043019 /nfs/dbraw/zinc/04/30/19/563043019.db2.gz OKNSKIGDRJKLIR-UHFFFAOYSA-N 1 2 434.591 2.675 1 0 IFAFLO C[C@H](c1nc2ccccc2c(=O)n1N1CC[NH+](C)CC1)N(C)C(=O)Nc1ccc(F)cc1 ZINC000028368842 563053689 /nfs/dbraw/zinc/05/36/89/563053689.db2.gz LKRUNXUJUFCVMX-MRXNPFEDSA-N 1 2 438.507 2.644 1 0 IFAFLO C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCC[NH+]2CCOCC2)N1C(=O)c1ccccc1 ZINC000033913750 563085056 /nfs/dbraw/zinc/08/50/56/563085056.db2.gz IMGQSBWUHXRAII-RLWLMLJZSA-N 1 2 433.552 2.517 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1 ZINC000040916079 563111363 /nfs/dbraw/zinc/11/13/63/563111363.db2.gz HFBMMSGCHIAIHB-QFIPXVFZSA-N 1 2 442.604 2.505 1 0 in-vitro IFAFLO Fc1ccc(Cn2nnc3ncc(-c4cccc(OCC[NH+]5CCOCC5)c4)nc32)cc1 ZINC000043082730 563118588 /nfs/dbraw/zinc/11/85/88/563118588.db2.gz LBRSJIRWKUSQCA-UHFFFAOYSA-N 1 2 434.475 2.787 1 0 IFAFLO COc1cc(/C=c2\[nH]c3n(c2=O)[C@H](c2ccc(F)cc2)CCCN=3)ccc1-n1c[nH+]c(C)c1 ZINC000058592490 563145604 /nfs/dbraw/zinc/14/56/04/563145604.db2.gz DXWQSSGEGUJTAI-OCBOALCKSA-N 1 2 445.498 2.650 1 0 IFAFLO CCCCCn1cc(C[N@H+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064394281 563152776 /nfs/dbraw/zinc/15/27/76/563152776.db2.gz PAAREALBFARKGJ-JOCHJYFZSA-N 1 2 445.518 2.890 1 0 IFAFLO CCCCCn1cc(C[N@@H+](C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064394281 563152778 /nfs/dbraw/zinc/15/27/78/563152778.db2.gz PAAREALBFARKGJ-JOCHJYFZSA-N 1 2 445.518 2.890 1 0 IFAFLO CNc1nc2sc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1COC(C)(C)C2 ZINC000064538980 563155002 /nfs/dbraw/zinc/15/50/02/563155002.db2.gz XFOVLZCCWBZMHW-UHFFFAOYSA-N 1 2 428.562 2.877 1 0 IFAFLO Cc1cc(Nc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)[nH+]n3cccc23)n[nH]1 ZINC000066104430 563158642 /nfs/dbraw/zinc/15/86/42/563158642.db2.gz CJPGWGLZKUWPFH-UHFFFAOYSA-N 1 2 430.516 2.786 1 0 IFAFLO CCS(=O)(=O)NC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141452 563164672 /nfs/dbraw/zinc/16/46/72/563164672.db2.gz MUFFADVTDULLBO-SFHVURJKSA-N 1 2 428.480 2.989 1 0 IFAFLO COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2C[NH+]2CCOCC2)c1 ZINC000073170040 563169865 /nfs/dbraw/zinc/16/98/65/563169865.db2.gz CZYVRBPRTGDQLG-UHFFFAOYSA-N 1 2 446.511 2.724 1 0 IFAFLO COc1ccc([C@H](CC(=O)[O-])N2CC[N@H+](CCCc3ccc4c([nH+]3)NCCC4)C2)cn1 ZINC000084758150 563179505 /nfs/dbraw/zinc/17/95/05/563179505.db2.gz LSAHZFHCOBEICB-FQEVSTJZSA-N 1 2 425.533 2.567 1 0 IFAFLO COc1ccc([C@H](CC(=O)[O-])N2CC[N@@H+](CCCc3ccc4c([nH+]3)NCCC4)C2)cn1 ZINC000084758150 563179508 /nfs/dbraw/zinc/17/95/08/563179508.db2.gz LSAHZFHCOBEICB-FQEVSTJZSA-N 1 2 425.533 2.567 1 0 IFAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc(C(C)C)c(C)c(=O)[nH]1 ZINC000095571587 563184567 /nfs/dbraw/zinc/18/45/67/563184567.db2.gz JJCOQCZLTSYGNR-UHFFFAOYSA-N 1 2 448.589 2.594 1 0 IFAFLO CCc1[nH]nc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)c1C ZINC000011935773 562979894 /nfs/dbraw/zinc/97/98/94/562979894.db2.gz KZSQRBNZSZNIGB-LJQANCHMSA-N 1 2 438.576 2.657 3 0 IFAFLO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@@H+](Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980894 /nfs/dbraw/zinc/98/08/94/562980894.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 1 2 438.524 2.990 1 0 IFAFLO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@H+](Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980896 /nfs/dbraw/zinc/98/08/96/562980896.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 1 2 438.524 2.990 1 0 IFAFLO Brc1cccc(Nc2ncnc3cnc(NCC[NH+]4CCOCC4)nc32)c1 ZINC000021289117 563025330 /nfs/dbraw/zinc/02/53/30/563025330.db2.gz FBSRQIPWINDALQ-UHFFFAOYSA-N 1 2 430.310 2.670 1 0 IFAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4ccccc4)CC3)ccc2s1 ZINC000022932336 563026231 /nfs/dbraw/zinc/02/62/31/563026231.db2.gz WUQDJFFOJOMEIG-LJQANCHMSA-N 1 2 440.569 2.601 1 0 IFAFLO O=C(Cc1cc[n+]([O-])cc1)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027999801 563049154 /nfs/dbraw/zinc/04/91/54/563049154.db2.gz JRJBZNREZCJQCS-VWLOTQADSA-N 1 2 448.954 2.943 1 0 IFAFLO O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)ccc2-c1c[nH]c[nH+]1 ZINC000032086719 563084095 /nfs/dbraw/zinc/08/40/95/563084095.db2.gz XXDORTCOSDAKCY-UHFFFAOYSA-N 1 2 445.454 2.864 1 0 IFAFLO COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCOCC4)c32)cc1 ZINC000036382450 563094017 /nfs/dbraw/zinc/09/40/17/563094017.db2.gz IMRWGSMJDRWFMR-OAQYLSRUSA-N 1 2 445.523 2.892 3 0 IFAFLO Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)[NH2+]CNC3=O)nc1 ZINC000040892866 563110183 /nfs/dbraw/zinc/11/01/83/563110183.db2.gz MBPWBRLIXYHMKP-UHFFFAOYSA-N 1 2 448.552 2.661 1 0 IFAFLO COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3c[nH+]c(C)n3C3CC3)n2)cc1 ZINC000040939255 563113250 /nfs/dbraw/zinc/11/32/50/563113250.db2.gz CHCQXFQJHTYEHC-UHFFFAOYSA-N 1 2 442.545 2.994 1 0 IFAFLO COc1cc(C=Cc2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1c[nH+]c(C)c1 ZINC000043197799 563119387 /nfs/dbraw/zinc/11/93/87/563119387.db2.gz SLQNIMARUVGRPV-WEVVVXLNSA-N 1 2 436.493 3.000 1 0 IFAFLO O=C(NC[C@@H]1CCCO1)c1cnc(NCCCn2cc[nH+]c2)nc1NCCc1ccccc1 ZINC000045322238 563130372 /nfs/dbraw/zinc/13/03/72/563130372.db2.gz HSXXBCKLZUJMDT-FQEVSTJZSA-N 1 2 449.559 2.739 1 0 IFAFLO CC(=O)N1CC[NH+](C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1 ZINC000045357437 563132740 /nfs/dbraw/zinc/13/27/40/563132740.db2.gz WLMBSKSEPQCRJV-OAHLLOKOSA-N 1 2 425.558 2.584 1 0 IFAFLO OC[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061902454 563147766 /nfs/dbraw/zinc/14/77/66/563147766.db2.gz CQSLUZCPISDDTE-RBUKOAKNSA-N 1 2 426.496 2.712 3 0 IFAFLO OC[C@@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061902454 563147767 /nfs/dbraw/zinc/14/77/67/563147767.db2.gz CQSLUZCPISDDTE-RBUKOAKNSA-N 1 2 426.496 2.712 3 0 IFAFLO COc1cccc(C[N@@H+]2CC[C@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC ZINC000061906132 563148465 /nfs/dbraw/zinc/14/84/65/563148465.db2.gz CXLGZOSKMBRZAJ-OAQYLSRUSA-N 1 2 433.530 2.678 3 0 IFAFLO COc1cccc(C[N@H+]2CC[C@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC ZINC000061906132 563148466 /nfs/dbraw/zinc/14/84/66/563148466.db2.gz CXLGZOSKMBRZAJ-OAQYLSRUSA-N 1 2 433.530 2.678 3 0 IFAFLO NC(=O)c1c2c(sc1NC(=O)Cn1cc(C[NH+]3CCC3)c(C(F)(F)F)n1)CCCC2 ZINC000064539423 563155088 /nfs/dbraw/zinc/15/50/88/563155088.db2.gz CFTGBZNNRAGCKX-UHFFFAOYSA-N 1 2 441.479 2.786 1 0 IFAFLO CCCS(=O)(=O)N1CC[NH+](C2(CNC(=O)c3c(F)cccc3F)CCCCC2)CC1 ZINC000095584066 563188544 /nfs/dbraw/zinc/18/85/44/563188544.db2.gz SULYANFVOINRHV-UHFFFAOYSA-N 1 2 443.560 2.755 1 0 IFAFLO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 ZINC000013636777 562998348 /nfs/dbraw/zinc/99/83/48/562998348.db2.gz NNKTWRSHPASACV-DEOSSOPVSA-N 1 2 428.536 2.798 3 0 IFAFLO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 ZINC000013636777 562998349 /nfs/dbraw/zinc/99/83/49/562998349.db2.gz NNKTWRSHPASACV-DEOSSOPVSA-N 1 2 428.536 2.798 3 0 IFAFLO CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CC[NH+](C)CC2)cc1 ZINC000022927709 563026197 /nfs/dbraw/zinc/02/61/97/563026197.db2.gz CFHPOEFRHPSTGX-UHFFFAOYSA-N 1 2 444.539 2.540 1 0 IFAFLO CCOC(=O)[C@]1(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)Cc2ccccc2NC1=O ZINC000026265854 563030328 /nfs/dbraw/zinc/03/03/28/563030328.db2.gz ONVXPMIEVKKVER-QHCPKHFHSA-N 1 2 427.932 2.954 1 0 IFAFLO COc1cc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC ZINC000026751088 563036589 /nfs/dbraw/zinc/03/65/89/563036589.db2.gz UTEIUZMKZCJZGB-INIZCTEOSA-N 1 2 436.936 2.928 1 0 IFAFLO Nc1nc(-c2ccc(C(=O)NCCCn3cc[nH+]c3)cc2)cn2nc(-c3ccco3)nc12 ZINC000028526367 563056964 /nfs/dbraw/zinc/05/69/64/563056964.db2.gz QZKKYKXEYFOFCX-UHFFFAOYSA-N 1 2 428.456 2.650 1 0 IFAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948621 563069333 /nfs/dbraw/zinc/06/93/33/563069333.db2.gz IBKSUPDBSPALDK-HUUCEWRRSA-N 1 2 443.960 2.957 1 0 IFAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948621 563069334 /nfs/dbraw/zinc/06/93/34/563069334.db2.gz IBKSUPDBSPALDK-HUUCEWRRSA-N 1 2 443.960 2.957 1 0 IFAFLO C[C@]1(C(=O)NCC[NH+]2CCOCC2)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1 ZINC000033913743 563084948 /nfs/dbraw/zinc/08/49/48/563084948.db2.gz XEQRHXSMUCULAI-JYFHCDHNSA-N 1 2 433.552 2.517 3 0 IFAFLO O=C(C[C@H]1CCCCCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035273925 563089717 /nfs/dbraw/zinc/08/97/17/563089717.db2.gz AVNPCOQLNCMCEC-GOSISDBHSA-N 1 2 434.500 2.847 1 0 IFAFLO O=C(NCc1cccc(-c2cccc(C[N@@H+]3CCNC(=O)C3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040956697 563114759 /nfs/dbraw/zinc/11/47/59/563114759.db2.gz CLOOIRUHUDOLQM-UHFFFAOYSA-N 1 2 443.503 2.944 1 0 IFAFLO O=C(NCc1cccc(-c2cccc(C[N@H+]3CCNC(=O)C3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040956697 563114760 /nfs/dbraw/zinc/11/47/60/563114760.db2.gz CLOOIRUHUDOLQM-UHFFFAOYSA-N 1 2 443.503 2.944 1 0 IFAFLO COc1ccc(-c2coc3cc(OC[C@H](O)C[NH+]4CCOCC4)ccc3c2=O)cc1OC ZINC000049052077 563136956 /nfs/dbraw/zinc/13/69/56/563136956.db2.gz VISBHTIPWUVXBX-QGZVFWFLSA-N 1 2 441.480 2.549 1 0 IFAFLO OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)O1 ZINC000061896615 563147424 /nfs/dbraw/zinc/14/74/24/563147424.db2.gz PASSMLJOOKHDOR-LEWJYISDSA-N 1 2 448.502 2.969 3 0 IFAFLO OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)O1 ZINC000061896615 563147425 /nfs/dbraw/zinc/14/74/25/563147425.db2.gz PASSMLJOOKHDOR-LEWJYISDSA-N 1 2 448.502 2.969 3 0 IFAFLO COc1c(C)nc(C)nc1C(=O)NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000064527090 563154517 /nfs/dbraw/zinc/15/45/17/563154517.db2.gz CLZVMJZVHPVNNR-UHFFFAOYSA-N 1 2 438.359 2.961 1 0 IFAFLO O=C(CN1CCCC1)Nc1ccc(C(=O)c2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 ZINC000066065963 563156984 /nfs/dbraw/zinc/15/69/84/563156984.db2.gz XTACCUFWMPDPED-UHFFFAOYSA-N 1 2 434.540 2.986 1 0 IFAFLO O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCC[NH+]6CCOCC6)c5)cc34)c21 ZINC000072112356 563163450 /nfs/dbraw/zinc/16/34/50/563163450.db2.gz BEYORXSIIKUPCA-UHFFFAOYSA-N 1 2 429.480 2.733 1 0 IFAFLO CC(C)(C)NC(=O)NCC[NH+]1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000095591989 563190469 /nfs/dbraw/zinc/19/04/69/563190469.db2.gz WEMURJPABSANLY-UHFFFAOYSA-N 1 2 430.380 2.647 1 0 IFAFLO CCc1nnc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(OC)cc2)s1 ZINC000008829354 562964645 /nfs/dbraw/zinc/96/46/45/562964645.db2.gz SNMDECQQGXWLIV-UHFFFAOYSA-N 1 2 427.515 2.969 3 0 IFAFLO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 ZINC000011817566 562979399 /nfs/dbraw/zinc/97/93/99/562979399.db2.gz LQQLMWMWYVSGLT-DEOSSOPVSA-N 1 2 444.535 2.923 3 0 IFAFLO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 ZINC000011817566 562979400 /nfs/dbraw/zinc/97/94/00/562979400.db2.gz LQQLMWMWYVSGLT-DEOSSOPVSA-N 1 2 444.535 2.923 3 0 IFAFLO 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ZINC000033363596 563084422 /nfs/dbraw/zinc/08/44/22/563084422.db2.gz GXDXWJCPGYSRHI-UHFFFAOYSA-N 1 2 429.517 2.527 3 0 IFAFLO O=C(C[C@@H]1CCCCCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035273918 563089753 /nfs/dbraw/zinc/08/97/53/563089753.db2.gz AVNPCOQLNCMCEC-SFHVURJKSA-N 1 2 434.500 2.847 1 0 IFAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H]1O ZINC000040934108 563112277 /nfs/dbraw/zinc/11/22/77/563112277.db2.gz NVNAWNZGRGJAAA-ATNYBXOESA-N 1 2 442.324 2.642 1 0 IFAFLO C[C@@]1(C(=O)Nc2cnccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2[nH+]1 ZINC000045300508 563129103 /nfs/dbraw/zinc/12/91/03/563129103.db2.gz YSRFTZRNFJRVPH-QFIPXVFZSA-N 1 2 444.503 2.861 1 0 IFAFLO COc1c(N2CC[C@@H](C3([NH3+])CCC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c21 ZINC000045358785 563132890 /nfs/dbraw/zinc/13/28/90/563132890.db2.gz JPWSYLDCKLDHIC-DIOULYMOSA-N 1 2 433.455 2.838 1 0 IFAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000045367793 563133145 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ZOCRGATXFHOLND-VQTJNVASSA-N 1 2 436.516 2.753 3 0 IFAFLO Cc1ccc(N2C(=O)C(Cl)=C(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000064715083 563156692 /nfs/dbraw/zinc/15/66/92/563156692.db2.gz JBWZZCPXNIRDAJ-UHFFFAOYSA-N 1 2 439.899 2.865 1 0 IFAFLO O=C(NCC[NH+]1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072180869 563167063 /nfs/dbraw/zinc/16/70/63/563167063.db2.gz JXTHWYAJDHDFKC-UHFFFAOYSA-N 1 2 436.516 2.506 1 0 IFAFLO COc1cc(N2CCNC(=O)C2)ccc1-c1nc2c(C)[nH+]n(C3CCCCC3)c(O)c-2n1 ZINC000095556231 563181470 /nfs/dbraw/zinc/18/14/70/563181470.db2.gz FUGCHDYJBSEBEZ-UHFFFAOYSA-N 1 2 436.516 2.545 1 0 IFAFLO COc1ccc(-c2ccc3c(n2)nc(-n2cc[nH+]c2)nc3N2CCOC[C@@H]2C)cc1CO ZINC000095591369 563190300 /nfs/dbraw/zinc/19/03/00/563190300.db2.gz BMOBPUAXMGRSJZ-HNNXBMFYSA-N 1 2 432.484 2.604 1 0 IFAFLO O=C(CC[C@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012303154 562981081 /nfs/dbraw/zinc/98/10/81/562981081.db2.gz HKVRXIQMBXMMQI-GOSISDBHSA-N 1 2 436.560 2.663 3 0 IFAFLO Cc1[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)cc2[nH+]1 ZINC000013818856 563009760 /nfs/dbraw/zinc/00/97/60/563009760.db2.gz RMOLGGGFOCOFKL-UHFFFAOYSA-N 1 2 430.512 2.707 1 0 IFAFLO Cc1[nH]c2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH+]1 ZINC000013818856 563009761 /nfs/dbraw/zinc/00/97/61/563009761.db2.gz RMOLGGGFOCOFKL-UHFFFAOYSA-N 1 2 430.512 2.707 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(O)c3c(=O)cc(O)c([C@H]4CC[N@@H+](C)C[C@@H]4O)c-3o2)n1 ZINC000014945073 563015202 /nfs/dbraw/zinc/01/52/02/563015202.db2.gz SVSLKZGKLLNZJL-LRDDRELGSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(O)c3c(=O)cc(O)c([C@H]4CC[N@H+](C)C[C@@H]4O)c-3o2)n1 ZINC000014945073 563015203 /nfs/dbraw/zinc/01/52/03/563015203.db2.gz SVSLKZGKLLNZJL-LRDDRELGSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@H]4CC[N@@H+](C)C[C@@H]4O)c3o2)n1 ZINC000014945073 563015204 /nfs/dbraw/zinc/01/52/04/563015204.db2.gz SVSLKZGKLLNZJL-LRDDRELGSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@H]4CC[N@H+](C)C[C@@H]4O)c3o2)n1 ZINC000014945073 563015205 /nfs/dbraw/zinc/01/52/05/563015205.db2.gz SVSLKZGKLLNZJL-LRDDRELGSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)n2c(Br)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2n1 ZINC000023153926 563027118 /nfs/dbraw/zinc/02/71/18/563027118.db2.gz DGURRWRWPDALSQ-CABCVRRESA-N 1 2 428.334 2.890 3 0 IFAFLO Cc1cc(C)n2c(Br)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2n1 ZINC000023153926 563027120 /nfs/dbraw/zinc/02/71/20/563027120.db2.gz DGURRWRWPDALSQ-CABCVRRESA-N 1 2 428.334 2.890 3 0 IFAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948613 563069342 /nfs/dbraw/zinc/06/93/42/563069342.db2.gz UHUYUJQWGJTBKA-LSDHHAIUSA-N 1 2 429.933 2.566 1 0 IFAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948613 563069343 /nfs/dbraw/zinc/06/93/43/563069343.db2.gz UHUYUJQWGJTBKA-LSDHHAIUSA-N 1 2 429.933 2.566 1 0 IFAFLO CCCCn1c2ccsc2c(=O)n(CC[NH+]2CCN(c3ccccc3OC)CC2)c1=O ZINC000029481271 563081146 /nfs/dbraw/zinc/08/11/46/563081146.db2.gz DRFNFNJDXSTXEK-UHFFFAOYSA-N 1 2 442.585 2.856 1 0 IFAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](C/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 ZINC000040566795 563104972 /nfs/dbraw/zinc/10/49/72/563104972.db2.gz OBHAEWRAFLWHQM-ZFDYTMOGSA-N 1 2 442.491 2.715 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3c4ccccc4sc3c2=O)CC1 ZINC000040576960 563105387 /nfs/dbraw/zinc/10/53/87/563105387.db2.gz NFPVLBNNIZXLMJ-UHFFFAOYSA-N 1 2 436.537 2.735 1 0 IFAFLO O=S(=O)(Nc1cc(Br)ccc1OCC[NH+]1CCOCC1)c1ccccc1 ZINC000040834363 563107136 /nfs/dbraw/zinc/10/71/36/563107136.db2.gz LYNUFILUPRZRBL-UHFFFAOYSA-N 1 2 441.347 2.961 1 0 IFAFLO O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)(Oc3ccccc3)Oc3cc[nH+]cc3)O2)c(=O)[nH]1 ZINC000043020405 563117173 /nfs/dbraw/zinc/11/71/73/563117173.db2.gz BXHVBXTXTTYMQJ-DDZAJARCSA-N 1 2 445.368 2.892 1 0 IFAFLO Cc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(N4CCOCC4)cc3)c2cc1S(C)(=O)=O ZINC000045167812 563122450 /nfs/dbraw/zinc/12/24/50/563122450.db2.gz AVFSYGZWWOEIDA-UHFFFAOYSA-N 1 2 440.525 2.626 1 0 IFAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2o1 ZINC000045368096 563133217 /nfs/dbraw/zinc/13/32/17/563133217.db2.gz NHHOPGGRIJFZHR-QGZVFWFLSA-N 1 2 445.527 2.564 1 0 IFAFLO COc1ccc(-c2coc3cc(OC[C@@H](O)C[NH+]4CCOCC4)ccc3c2=O)cc1OC ZINC000049052081 563136933 /nfs/dbraw/zinc/13/69/33/563136933.db2.gz VISBHTIPWUVXBX-KRWDZBQOSA-N 1 2 441.480 2.549 1 0 IFAFLO COc1ccccc1C(=O)c1c[nH+]c(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1N ZINC000072175595 563165429 /nfs/dbraw/zinc/16/54/29/563165429.db2.gz UBHDIMYWOYBHOB-UHFFFAOYSA-N 1 2 445.523 2.944 1 0 IFAFLO COc1ccccc1C(=O)c1c[nH+]c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1N ZINC000072176953 563165753 /nfs/dbraw/zinc/16/57/53/563165753.db2.gz LKFCUYWUDZVYQC-UHFFFAOYSA-N 1 2 432.484 2.653 1 0 IFAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(F)cc1F ZINC000084804838 563179876 /nfs/dbraw/zinc/17/98/76/563179876.db2.gz DYWWDCSPEYVCIX-JOCHJYFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O[C@@](Cn1cncn1)(CN1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc(F)cc1F ZINC000084804838 563179878 /nfs/dbraw/zinc/17/98/78/563179878.db2.gz DYWWDCSPEYVCIX-JOCHJYFZSA-N 1 2 447.917 2.915 1 0 IFAFLO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cccn1-c1ncccn1)CCO2 ZINC000095602332 563193116 /nfs/dbraw/zinc/19/31/16/563193116.db2.gz NYBIHSAWMPFPQL-QFIPXVFZSA-N 1 2 447.539 2.799 1 0 IFAFLO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@H+](Cc1cccn1-c1ncccn1)CCO2 ZINC000095602332 563193118 /nfs/dbraw/zinc/19/31/18/563193118.db2.gz NYBIHSAWMPFPQL-QFIPXVFZSA-N 1 2 447.539 2.799 1 0 IFAFLO O=S(=O)(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1cccc2cccnc21 ZINC000004787634 562943540 /nfs/dbraw/zinc/94/35/40/562943540.db2.gz QXQLIYVEURRKHO-UHFFFAOYSA-N 1 2 428.533 2.865 3 0 IFAFLO COc1cc2c[nH+]cc(Cc3nc4c([nH]3)n(CC(C)(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000008566316 562949613 /nfs/dbraw/zinc/94/96/13/562949613.db2.gz JRWLXSPESACIOZ-UHFFFAOYSA-N 1 2 437.500 2.626 1 0 IFAFLO CN(CCc1cn[nH]c1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011873085 562979582 /nfs/dbraw/zinc/97/95/82/562979582.db2.gz FVSLTJWPLHNWBI-QHCPKHFHSA-N 1 2 447.539 2.594 3 0 IFAFLO CN(CCc1cn[nH]c1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000011873085 562979585 /nfs/dbraw/zinc/97/95/85/562979585.db2.gz FVSLTJWPLHNWBI-QHCPKHFHSA-N 1 2 447.539 2.594 3 0 IFAFLO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N1CCCCCC1 ZINC000013544589 562992734 /nfs/dbraw/zinc/99/27/34/562992734.db2.gz AUQSHKUNFZCVLH-UHFFFAOYSA-N 1 2 438.663 2.550 3 0 IFAFLO COc1ccccc1N1CC[NH+](CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1 ZINC000013558467 562993599 /nfs/dbraw/zinc/99/35/99/562993599.db2.gz HPKLBVVRBBCHTN-UHFFFAOYSA-N 1 2 447.539 2.526 1 0 IFAFLO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612486 562998100 /nfs/dbraw/zinc/99/81/00/562998100.db2.gz JLEKGSPJUIXPIU-GFCCVEGCSA-N 1 2 444.421 2.855 1 0 IFAFLO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612486 562998102 /nfs/dbraw/zinc/99/81/02/562998102.db2.gz JLEKGSPJUIXPIU-GFCCVEGCSA-N 1 2 444.421 2.855 1 0 IFAFLO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2c(F)cc(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612494 562998131 /nfs/dbraw/zinc/99/81/31/562998131.db2.gz ZHCSPKNWHTYBEP-GFCCVEGCSA-N 1 2 444.421 2.855 1 0 IFAFLO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2c(F)cc(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612494 562998133 /nfs/dbraw/zinc/99/81/33/562998133.db2.gz ZHCSPKNWHTYBEP-GFCCVEGCSA-N 1 2 444.421 2.855 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(O)c3c(=O)cc(O)c([C@H]4CC[N@@H+](C)C[C@H]4O)c-3o2)n1 ZINC000013834666 563012083 /nfs/dbraw/zinc/01/20/83/563012083.db2.gz SVSLKZGKLLNZJL-BLLLJJGKSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(O)c3c(=O)cc(O)c([C@H]4CC[N@H+](C)C[C@H]4O)c-3o2)n1 ZINC000013834666 563012084 /nfs/dbraw/zinc/01/20/84/563012084.db2.gz SVSLKZGKLLNZJL-BLLLJJGKSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@H]4CC[N@@H+](C)C[C@H]4O)c3o2)n1 ZINC000013834666 563012085 /nfs/dbraw/zinc/01/20/85/563012085.db2.gz SVSLKZGKLLNZJL-BLLLJJGKSA-N 1 2 429.498 2.542 1 0 IFAFLO Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@H]4CC[N@H+](C)C[C@H]4O)c3o2)n1 ZINC000013834666 563012086 /nfs/dbraw/zinc/01/20/86/563012086.db2.gz SVSLKZGKLLNZJL-BLLLJJGKSA-N 1 2 429.498 2.542 1 0 IFAFLO O=C1NCCN1CCN1CC[NH+]([C@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 ZINC000022463651 563025714 /nfs/dbraw/zinc/02/57/14/563025714.db2.gz NPJJUFNUABZHLO-SFHVURJKSA-N 1 2 431.993 2.990 1 0 IFAFLO CC(C)n1c2ccccc2n(C(=O)NCC[NH+]2CCN(Cc3ccc(F)cc3)CC2)c1=O ZINC000022939338 563026737 /nfs/dbraw/zinc/02/67/37/563026737.db2.gz XXBHJFMTVZFUCA-UHFFFAOYSA-N 1 2 439.535 2.899 1 0 IFAFLO CC(C)Oc1ccccc1N1CC[NH+](Cc2cc(CN3CCCCC3=O)nc(N)n2)CC1 ZINC000026400967 563031830 /nfs/dbraw/zinc/03/18/30/563031830.db2.gz BFLQALILHDTZOK-UHFFFAOYSA-N 1 2 438.576 2.681 1 0 IFAFLO O=c1ccc(Cl)nn1CCN1CC[NH+](C[C@@H](O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026637086 563034270 /nfs/dbraw/zinc/03/42/70/563034270.db2.gz MUMDNGAQWBHVJP-MRXNPFEDSA-N 1 2 431.751 2.555 1 0 IFAFLO CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc[nH+]4)CC3)c(F)c2)C(=O)O1 ZINC000028367871 563053667 /nfs/dbraw/zinc/05/36/67/563053667.db2.gz QGBFWDJJCXCRSW-KRWDZBQOSA-N 1 2 445.520 2.693 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040937697 563113028 /nfs/dbraw/zinc/11/30/28/563113028.db2.gz JRTYMGUXHKIIRB-NHCUHLMSSA-N 1 2 438.553 2.585 1 0 IFAFLO CC(C)Nc1[nH+]c2cc3cc(Cl)c(Cl)cc3cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049018458 563135535 /nfs/dbraw/zinc/13/55/35/563135535.db2.gz FDNUGRXVUFPIMX-TVFCKZIOSA-N 1 2 426.300 2.928 1 0 IFAFLO CNc1nc(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)nc(C)[nH+]1 ZINC000059255388 563146426 /nfs/dbraw/zinc/14/64/26/563146426.db2.gz TZYZYEHSCMXUFK-UHFFFAOYSA-N 1 2 438.454 2.782 1 0 IFAFLO CNc1nc(C)[nH+]c(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)n1 ZINC000059255388 563146427 /nfs/dbraw/zinc/14/64/27/563146427.db2.gz TZYZYEHSCMXUFK-UHFFFAOYSA-N 1 2 438.454 2.782 1 0 IFAFLO CNc1nc(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)nc(C)[nH+]1 ZINC000059255390 563146450 /nfs/dbraw/zinc/14/64/50/563146450.db2.gz VOMILUPVYJHBMC-UHFFFAOYSA-N 1 2 426.418 2.912 1 0 IFAFLO CNc1nc(C)[nH+]c(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)n1 ZINC000059255390 563146451 /nfs/dbraw/zinc/14/64/51/563146451.db2.gz VOMILUPVYJHBMC-UHFFFAOYSA-N 1 2 426.418 2.912 1 0 IFAFLO C[C@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC[N@@H+]1Cc1ccccc1OC(F)F ZINC000061930318 563150614 /nfs/dbraw/zinc/15/06/14/563150614.db2.gz GEZMNBFGRNCPBY-JOCHJYFZSA-N 1 2 433.455 2.830 3 0 IFAFLO C[C@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC[N@H+]1Cc1ccccc1OC(F)F ZINC000061930318 563150616 /nfs/dbraw/zinc/15/06/16/563150616.db2.gz GEZMNBFGRNCPBY-JOCHJYFZSA-N 1 2 433.455 2.830 3 0 IFAFLO CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4cccc[nH+]4)CC3)c(N)cc2c1=O ZINC000064540678 563155323 /nfs/dbraw/zinc/15/53/23/563155323.db2.gz QQIARWJNVJMLPH-UHFFFAOYSA-N 1 2 433.512 2.817 1 0 IFAFLO Cc1cccc(N2C(=O)C(Cl)=C(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000064693584 563156665 /nfs/dbraw/zinc/15/66/65/563156665.db2.gz MOSOSXSFXKOVLS-UHFFFAOYSA-N 1 2 439.899 2.865 1 0 IFAFLO Cn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)[NH2+]Cc3cscn3)c2)cn1 ZINC000084713823 563177898 /nfs/dbraw/zinc/17/78/98/563177898.db2.gz YQNXDEQPYRYJGP-IBGZPJMESA-N 1 2 434.525 2.572 1 0 IFAFLO CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1 ZINC000009132853 132306232 /nfs/dbraw/zinc/30/62/32/132306232.db2.gz MBDWCRQJINDTHQ-LLVKDONJSA-N 1 2 430.505 2.737 1 0 IFAFLO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 ZINC000012449023 562982118 /nfs/dbraw/zinc/98/21/18/562982118.db2.gz GBFBXWIZYNCBMI-DEOSSOPVSA-N 1 2 444.535 2.634 3 0 IFAFLO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 ZINC000012449023 562982119 /nfs/dbraw/zinc/98/21/19/562982119.db2.gz GBFBXWIZYNCBMI-DEOSSOPVSA-N 1 2 444.535 2.634 3 0 IFAFLO NC(=O)C1CC[NH+](CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1 ZINC000013492177 562990592 /nfs/dbraw/zinc/99/05/92/562990592.db2.gz SJTMBARMWBHQAM-UHFFFAOYSA-N 1 2 435.528 2.805 1 0 IFAFLO CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)C[NH+]2CCC(O)CC2)cc1 ZINC000013492160 562990682 /nfs/dbraw/zinc/99/06/82/562990682.db2.gz ITGHQSNMEJUHKF-UHFFFAOYSA-N 1 2 445.523 2.749 1 0 IFAFLO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)[nH+]c2)n1 ZINC000013527791 562991832 /nfs/dbraw/zinc/99/18/32/562991832.db2.gz OHDSMQQIKBOXTD-UHFFFAOYSA-N 1 2 448.508 2.725 1 0 IFAFLO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 ZINC000013636781 562998335 /nfs/dbraw/zinc/99/83/35/562998335.db2.gz NNKTWRSHPASACV-XMMPIXPASA-N 1 2 428.536 2.798 3 0 IFAFLO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 ZINC000013636781 562998336 /nfs/dbraw/zinc/99/83/36/562998336.db2.gz NNKTWRSHPASACV-XMMPIXPASA-N 1 2 428.536 2.798 3 0 IFAFLO O[C@@H]1CO[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc3c(c2)OCCO3)[C@@H]1O ZINC000013674245 563000299 /nfs/dbraw/zinc/00/02/99/563000299.db2.gz DOZXAOAJOARXES-NYQDVAGCSA-N 1 2 446.463 2.864 1 0 IFAFLO CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3[nH+]ccn3C)nc2c(=O)[nH]1 ZINC000014955552 563015787 /nfs/dbraw/zinc/01/57/87/563015787.db2.gz SKPWBUIUFSHXIX-UHFFFAOYSA-N 1 2 435.488 2.930 1 0 IFAFLO O=c1ccc(Cl)nn1CCN1CC[NH+](C[C@H](O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026637080 563034268 /nfs/dbraw/zinc/03/42/68/563034268.db2.gz MUMDNGAQWBHVJP-INIZCTEOSA-N 1 2 431.751 2.555 1 0 IFAFLO C[NH+]1CCN(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)CC1 ZINC000028528605 563057147 /nfs/dbraw/zinc/05/71/47/563057147.db2.gz RKHKHZBNBPXUKB-AIFZUELHSA-N 1 2 449.599 2.620 1 0 IFAFLO CCS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(C(F)F)c1=O ZINC000028821039 563065381 /nfs/dbraw/zinc/06/53/81/563065381.db2.gz KYVJJNZSKNTRLX-UHFFFAOYSA-N 1 2 449.483 2.816 1 0 IFAFLO CC(C)Nc1[nH+]c2cc3cc(Cl)c(Cl)cc3cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000032138687 563084123 /nfs/dbraw/zinc/08/41/23/563084123.db2.gz FDNUGRXVUFPIMX-BRSBDYLESA-N 1 2 426.300 2.928 1 0 IFAFLO CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CC[N@H+](C)C2 ZINC000049053859 563137123 /nfs/dbraw/zinc/13/71/23/563137123.db2.gz VOWQPTGGVHBWHJ-UHFFFAOYSA-N 1 2 442.585 2.673 1 0 IFAFLO CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CC[N@@H+](C)C2 ZINC000049053859 563137125 /nfs/dbraw/zinc/13/71/25/563137125.db2.gz VOWQPTGGVHBWHJ-UHFFFAOYSA-N 1 2 442.585 2.673 1 0 IFAFLO COc1cccc(C[N@@H+]2CC[C@@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC ZINC000061906133 563148484 /nfs/dbraw/zinc/14/84/84/563148484.db2.gz CXLGZOSKMBRZAJ-NRFANRHFSA-N 1 2 433.530 2.678 3 0 IFAFLO COc1cccc(C[N@H+]2CC[C@@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC ZINC000061906133 563148485 /nfs/dbraw/zinc/14/84/85/563148485.db2.gz CXLGZOSKMBRZAJ-NRFANRHFSA-N 1 2 433.530 2.678 3 0 IFAFLO CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[NH+]2CCCCCC2)cc1 ZINC000064251831 563152439 /nfs/dbraw/zinc/15/24/39/563152439.db2.gz NEXATCSBJBFXDV-NRFANRHFSA-N 1 2 436.599 2.986 1 0 IFAFLO CCCCCn1cc(C[N@H+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064394282 563152810 /nfs/dbraw/zinc/15/28/10/563152810.db2.gz PAAREALBFARKGJ-QFIPXVFZSA-N 1 2 445.518 2.890 1 0 IFAFLO CCCCCn1cc(C[N@@H+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064394282 563152811 /nfs/dbraw/zinc/15/28/11/563152811.db2.gz PAAREALBFARKGJ-QFIPXVFZSA-N 1 2 445.518 2.890 1 0 IFAFLO CN(C)c1nc2sc3c(ncnc3NCC[NH+]3CCOCC3)c2c2c1COC(C)(C)C2 ZINC000064540184 563155247 /nfs/dbraw/zinc/15/52/47/563155247.db2.gz DITHSWKFXOPMHH-UHFFFAOYSA-N 1 2 442.589 2.901 1 0 IFAFLO COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)o1 ZINC000006577591 562947737 /nfs/dbraw/zinc/94/77/37/562947737.db2.gz BWFOEVJBINVQOD-UHFFFAOYSA-N 1 2 441.509 2.620 3 0 aggregator IFAFLO COCCn1nnnc1C[N@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000008582639 562949682 /nfs/dbraw/zinc/94/96/82/562949682.db2.gz RIZVYWAVIONQML-UHFFFAOYSA-N 1 2 442.520 2.535 3 0 IFAFLO COCCn1nnnc1C[N@@H+](Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000008582639 562949683 /nfs/dbraw/zinc/94/96/83/562949683.db2.gz RIZVYWAVIONQML-UHFFFAOYSA-N 1 2 442.520 2.535 3 0 IFAFLO Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)on1 ZINC000012372925 562981809 /nfs/dbraw/zinc/98/18/09/562981809.db2.gz KJAPSDYIKFIXCC-QHCPKHFHSA-N 1 2 432.524 2.999 3 0 IFAFLO Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)on1 ZINC000012372925 562981811 /nfs/dbraw/zinc/98/18/11/562981811.db2.gz KJAPSDYIKFIXCC-QHCPKHFHSA-N 1 2 432.524 2.999 3 0 IFAFLO COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)C[NH+]2CCC(CO)CC2)cc1 ZINC000013492136 562990633 /nfs/dbraw/zinc/99/06/33/562990633.db2.gz XLXZTAYYSLKIHA-UHFFFAOYSA-N 1 2 446.507 2.940 1 0 IFAFLO COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CC[NH+](C)CC2)cc1 ZINC000013492145 562990676 /nfs/dbraw/zinc/99/06/76/562990676.db2.gz ZBSWOVCMSGDLDX-UHFFFAOYSA-N 1 2 432.484 2.581 1 0 IFAFLO O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1 ZINC000020415123 563024712 /nfs/dbraw/zinc/02/47/12/563024712.db2.gz KOHWNGMMGLSWMT-UHFFFAOYSA-N 1 2 443.548 2.648 3 0 IFAFLO COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022454056 563025562 /nfs/dbraw/zinc/02/55/62/563025562.db2.gz FZEKBTQTBQVMTK-NRFANRHFSA-N 1 2 427.932 2.589 1 0 IFAFLO O=S(=O)(c1ccc(N2CCOCC2)cc1)N(CCc1ccccc1F)Cc1c[nH+]c[nH]1 ZINC000026661039 563035025 /nfs/dbraw/zinc/03/50/25/563035025.db2.gz SSPOEJNIXCJANS-UHFFFAOYSA-N 1 2 444.532 2.819 1 0 IFAFLO O=S(=O)(c1ccc(N2CCOCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]c[nH+]1 ZINC000026661039 563035026 /nfs/dbraw/zinc/03/50/26/563035026.db2.gz SSPOEJNIXCJANS-UHFFFAOYSA-N 1 2 444.532 2.819 1 0 IFAFLO O=C(NCCCn1cc[nH+]c1)OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028816477 563064534 /nfs/dbraw/zinc/06/45/34/563064534.db2.gz OHFJICWVVWUTLZ-KRWDZBQOSA-N 1 2 440.953 2.896 1 0 IFAFLO COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3[nH+]cnc(N4CCOCC4)c32)cc1 ZINC000036382451 563094041 /nfs/dbraw/zinc/09/40/41/563094041.db2.gz IMRWGSMJDRWFMR-NRFANRHFSA-N 1 2 445.523 2.892 3 0 IFAFLO Cc1c(N2C[C@H]3[C@@H](C2)CC[C@H]2C[C@]23[NH3+])c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000038941060 563098648 /nfs/dbraw/zinc/09/86/48/563098648.db2.gz MQSJWSMNALARNP-YXKLKYLKSA-N 1 2 444.482 2.576 1 0 IFAFLO CN(C)c1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905407 563148313 /nfs/dbraw/zinc/14/83/13/563148313.db2.gz PCKCHCKKJZSMFE-FCHUYYIVSA-N 1 2 444.539 2.951 3 0 IFAFLO CN(C)c1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905407 563148314 /nfs/dbraw/zinc/14/83/14/563148314.db2.gz PCKCHCKKJZSMFE-FCHUYYIVSA-N 1 2 444.539 2.951 3 0 IFAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCC(C)C)O1 ZINC000061930984 563150648 /nfs/dbraw/zinc/15/06/48/563150648.db2.gz ICRGILHCWKQVHE-VQTJNVASSA-N 1 2 438.532 2.857 3 0 IFAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCC(C)C)O1 ZINC000061930984 563150650 /nfs/dbraw/zinc/15/06/50/563150650.db2.gz ICRGILHCWKQVHE-VQTJNVASSA-N 1 2 438.532 2.857 3 0 IFAFLO CC(C)(C)n1nnnc1[C@@H](c1ccccc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567879 563183826 /nfs/dbraw/zinc/18/38/26/563183826.db2.gz SSLMGAAYPQHRDQ-OAQYLSRUSA-N 1 2 445.571 2.946 3 0 IFAFLO CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1 ZINC000003782330 132268077 /nfs/dbraw/zinc/26/80/77/132268077.db2.gz MBDWCRQJINDTHQ-NSHDSACASA-N 1 2 430.505 2.737 1 0 IFAFLO O=C(Cn1cc[nH+]c1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 ZINC000009132941 562967671 /nfs/dbraw/zinc/96/76/71/562967671.db2.gz OPZCLJWDQNPUHB-KRWDZBQOSA-N 1 2 447.430 2.584 1 0 IFAFLO Nc1nc(N2CC[NH+](Cc3c(Cl)cccc3Cl)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581756 562994706 /nfs/dbraw/zinc/99/47/06/562994706.db2.gz FXSJZDLVCLGPJW-UHFFFAOYSA-N 1 2 445.314 2.991 1 0 IFAFLO COc1cccc(C(=O)N(C)CCCN(C)c2nc3cc(OC)c(OC)cc3c(N)[nH+]2)c1 ZINC000026504439 563032900 /nfs/dbraw/zinc/03/29/00/563032900.db2.gz JKMTXZUZHSBERW-UHFFFAOYSA-N 1 2 439.516 2.836 1 0 IFAFLO C[C@@H](c1nc2ccccc2c(=O)n1N1CC[NH+](C)CC1)N(C)C(=O)Nc1ccc(F)cc1 ZINC000028368849 563053677 /nfs/dbraw/zinc/05/36/77/563053677.db2.gz LKRUNXUJUFCVMX-INIZCTEOSA-N 1 2 438.507 2.644 1 0 IFAFLO CS(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(C2CCC2)c1=O ZINC000028820889 563065379 /nfs/dbraw/zinc/06/53/79/563065379.db2.gz XUEDTVQOUIYROS-UHFFFAOYSA-N 1 2 439.541 2.756 1 0 IFAFLO COc1cc2c[nH+]cc([C@H](C)c3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000028881939 563067797 /nfs/dbraw/zinc/06/77/97/563067797.db2.gz JCTTXTFNXRWTHE-ZDUSSCGKSA-N 1 2 437.500 2.797 1 0 IFAFLO Cc1cc(-n2cc[nH+]c2)cc2nc(-c3c(N[C@H](CO)Cc4ccccn4)cc[nH]c3=O)[nH]c21 ZINC000028893896 563068586 /nfs/dbraw/zinc/06/85/86/563068586.db2.gz JZXNAQZSGJVBNO-KRWDZBQOSA-N 1 2 441.495 2.823 1 0 IFAFLO Cc1cc(N2CCCC[C@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2cc[nH+]c2)n1 ZINC000035272715 563089726 /nfs/dbraw/zinc/08/97/26/563089726.db2.gz SAKNCIOIYNBASO-SFHVURJKSA-N 1 2 434.500 2.765 1 0 IFAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NCC(=O)N(C)C)nc3)c2cc1OC ZINC000035919822 563090356 /nfs/dbraw/zinc/09/03/56/563090356.db2.gz OGLHSNZESNVNTL-UHFFFAOYSA-N 1 2 425.445 2.649 1 0 IFAFLO O=C(C[NH+]1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2 ZINC000036372508 563093516 /nfs/dbraw/zinc/09/35/16/563093516.db2.gz WQNRABNOJWBXPJ-UHFFFAOYSA-N 1 2 436.537 2.977 3 0 IFAFLO Cc1cc(C(=O)N2CCN(c3ncnc4c3C[N@H+](Cc3ccccc3)CC4)CC2)c(C)n1C ZINC000039267432 563099080 /nfs/dbraw/zinc/09/90/80/563099080.db2.gz BQSJOMIHRYFMRV-UHFFFAOYSA-N 1 2 444.583 2.953 1 0 IFAFLO Cc1cc(C(=O)N2CCN(c3ncnc4c3C[N@@H+](Cc3ccccc3)CC4)CC2)c(C)n1C ZINC000039267432 563099081 /nfs/dbraw/zinc/09/90/81/563099081.db2.gz BQSJOMIHRYFMRV-UHFFFAOYSA-N 1 2 444.583 2.953 1 0 IFAFLO OC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3SCc2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000040934968 563112576 /nfs/dbraw/zinc/11/25/76/563112576.db2.gz SVGDRRULRBIIRH-ATNYBXOESA-N 1 2 442.324 2.642 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040937698 563113083 /nfs/dbraw/zinc/11/30/83/563113083.db2.gz JRTYMGUXHKIIRB-SFTDATJTSA-N 1 2 438.553 2.585 1 0 IFAFLO Cc1ccc(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)o1 ZINC000042922755 563116198 /nfs/dbraw/zinc/11/61/98/563116198.db2.gz XULIMTZCNBPRKD-IBGZPJMESA-N 1 2 440.479 2.666 1 0 IFAFLO CC(=O)N1CC[NH+](C[C@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1 ZINC000045357434 563132744 /nfs/dbraw/zinc/13/27/44/563132744.db2.gz WLMBSKSEPQCRJV-HNNXBMFYSA-N 1 2 425.558 2.584 1 0 IFAFLO CC[NH+]1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1 ZINC000049114667 563138659 /nfs/dbraw/zinc/13/86/59/563138659.db2.gz LOSSCOJTSWWTQO-UHFFFAOYSA-N 1 2 431.471 2.854 1 0 IFAFLO COc1cc(/C=c2\[nH]c3n(c2=O)[C@@H](c2ccc(F)cc2)CCCN=3)ccc1-n1c[nH+]c(C)c1 ZINC000064361649 563152637 /nfs/dbraw/zinc/15/26/37/563152637.db2.gz DXWQSSGEGUJTAI-GUBQRQEFSA-N 1 2 445.498 2.650 1 0 IFAFLO Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N(C)Cc2ccc(C[NH+](C)C)cc2)nc1 ZINC000073280661 563171834 /nfs/dbraw/zinc/17/18/34/563171834.db2.gz JHCHRYZKNSMXII-UHFFFAOYSA-N 1 2 442.589 2.931 1 0 IFAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(F)cc1F ZINC000084804840 563179885 /nfs/dbraw/zinc/17/98/85/563179885.db2.gz DYWWDCSPEYVCIX-QFIPXVFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O[C@](Cn1cncn1)(CN1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc(F)cc1F ZINC000084804840 563179886 /nfs/dbraw/zinc/17/98/86/563179886.db2.gz DYWWDCSPEYVCIX-QFIPXVFZSA-N 1 2 447.917 2.915 1 0 IFAFLO CC(C)(C)NC(=O)NCC[N@@H+]1CCO[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095590038 563189823 /nfs/dbraw/zinc/18/98/23/563189823.db2.gz VJRFWUNVUAFEDP-MRXNPFEDSA-N 1 2 431.364 2.522 1 0 IFAFLO CC(C)(C)NC(=O)NCC[N@H+]1CCO[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095590038 563189824 /nfs/dbraw/zinc/18/98/24/563189824.db2.gz VJRFWUNVUAFEDP-MRXNPFEDSA-N 1 2 431.364 2.522 1 0 IFAFLO Cc1nc(C)c(-c2n[nH]c3c2C(=O)c2c-3cccc2NC(=O)NN2CC[NH+](C)CC2)s1 ZINC000000595002 562918425 /nfs/dbraw/zinc/91/84/25/562918425.db2.gz KRKQVGZXTNLQSV-UHFFFAOYSA-N 1 2 437.529 2.645 1 0 in-vivo IFAFLO Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CC[NH+](C)CC2)s1 ZINC000000595002 562918427 /nfs/dbraw/zinc/91/84/27/562918427.db2.gz KRKQVGZXTNLQSV-UHFFFAOYSA-N 1 2 437.529 2.645 1 0 in-vivo IFAFLO COc1ccc(Cc2cn(Cc3ccc(OC)cc3)c(NC3=NC(=O)N(C)C3=O)[nH+]2)cc1 ZINC000013555906 562993147 /nfs/dbraw/zinc/99/31/47/562993147.db2.gz USFHMQUNULPGAQ-UHFFFAOYSA-N 1 2 433.468 2.942 3 0 IFAFLO CCCCSc1[nH+]cnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013809473 563008862 /nfs/dbraw/zinc/00/88/62/563008862.db2.gz LQQNUTDNTDAZFF-PMXXHBEXSA-N 1 2 449.314 2.567 1 0 IFAFLO COCC[NH+]1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1 ZINC000014979391 563017260 /nfs/dbraw/zinc/01/72/60/563017260.db2.gz MKBXYVIVKHASKA-UHFFFAOYSA-N 1 2 439.512 2.840 3 0 IFAFLO COc1cc(OC[C@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC ZINC000026751093 563036644 /nfs/dbraw/zinc/03/66/44/563036644.db2.gz UTEIUZMKZCJZGB-MRXNPFEDSA-N 1 2 436.936 2.928 1 0 IFAFLO Cc1c(N2C[C@H]3[C@@H](C2)CCC[C@H]3[NH3+])c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 ZINC000028389953 563054343 /nfs/dbraw/zinc/05/43/43/563054343.db2.gz SXRKWXPUDGZSID-ZVJHWVFESA-N 1 2 432.471 2.576 1 0 IFAFLO CC1CCC(NC(=O)c2cn(CC[NH+]3CCOCC3)c3nc(Cl)ccc3c2=O)CC1 ZINC000035050274 563089092 /nfs/dbraw/zinc/08/90/92/563089092.db2.gz PAFOFDRTWYLLEW-UHFFFAOYSA-N 1 2 432.952 2.691 1 0 IFAFLO CCc1cc(N2CCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2cc[nH+]c2)n1 ZINC000035273343 563089764 /nfs/dbraw/zinc/08/97/64/563089764.db2.gz QZMBUROFNSSUCP-GOSISDBHSA-N 1 2 434.500 2.629 1 0 IFAFLO COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCC[N@@H+]3C)c(Br)cc1Br ZINC000036445370 563095288 /nfs/dbraw/zinc/09/52/88/563095288.db2.gz XPXNSHHFRHGAHC-LZWOXQAQSA-N 1 2 448.155 2.559 1 0 IFAFLO COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCC[N@H+]3C)c(Br)cc1Br ZINC000036445370 563095289 /nfs/dbraw/zinc/09/52/89/563095289.db2.gz XPXNSHHFRHGAHC-LZWOXQAQSA-N 1 2 448.155 2.559 1 0 IFAFLO COc1ccc2c(=O)cc(C(=O)N[C@H]3CCC[N@H+](Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000040810620 563106857 /nfs/dbraw/zinc/10/68/57/563106857.db2.gz DWQFUFCYKVFGPY-INIZCTEOSA-N 1 2 436.464 2.925 1 0 IFAFLO COc1ccc2c(=O)cc(C(=O)N[C@H]3CCC[N@@H+](Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000040810620 563106858 /nfs/dbraw/zinc/10/68/58/563106858.db2.gz DWQFUFCYKVFGPY-INIZCTEOSA-N 1 2 436.464 2.925 1 0 IFAFLO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc(C(F)(F)F)cc[nH+]3)CC1)C(=O)C2 ZINC000040874000 563109287 /nfs/dbraw/zinc/10/92/87/563109287.db2.gz NFEGXFQTMLGKTQ-AUUYWEPGSA-N 1 2 445.507 2.948 1 0 IFAFLO CC(C)(C)c1ccc(CSc2[nH+]cnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000040919139 563112037 /nfs/dbraw/zinc/11/20/37/563112037.db2.gz MZUBWQKPLLCRFU-NEYJZJCJSA-N 1 2 429.542 2.633 1 0 IFAFLO COc1c(C)c(OC)c(OC)c2c1C[C@H]1C[N@H+](C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000040938617 563113208 /nfs/dbraw/zinc/11/32/08/563113208.db2.gz PHTRCYKJPVIUAJ-ICSRJNTNSA-N 1 2 440.540 2.977 1 0 IFAFLO COc1c(C)c(OC)c(OC)c2c1C[C@H]1C[N@@H+](C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000040938617 563113209 /nfs/dbraw/zinc/11/32/09/563113209.db2.gz PHTRCYKJPVIUAJ-ICSRJNTNSA-N 1 2 440.540 2.977 1 0 IFAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1 ZINC000049694026 563139049 /nfs/dbraw/zinc/13/90/49/563139049.db2.gz PPZYXLPJPZNQIS-MBQAQYTJSA-N 1 2 438.594 2.611 3 0 IFAFLO C[C@@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC[N@@H+]1Cc1ccccc1OC(F)F ZINC000061930320 563150593 /nfs/dbraw/zinc/15/05/93/563150593.db2.gz GEZMNBFGRNCPBY-QFIPXVFZSA-N 1 2 433.455 2.830 3 0 IFAFLO C[C@@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC[N@H+]1Cc1ccccc1OC(F)F ZINC000061930320 563150594 /nfs/dbraw/zinc/15/05/94/563150594.db2.gz GEZMNBFGRNCPBY-QFIPXVFZSA-N 1 2 433.455 2.830 3 0 IFAFLO COC(=O)[C@H](Cc1ccccc1)[NH2+]CCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1 ZINC000061936015 563150849 /nfs/dbraw/zinc/15/08/49/563150849.db2.gz DCYQLNNCMLZOTP-NRFANRHFSA-N 1 2 435.528 2.911 3 0 IFAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1F ZINC000084804822 563179855 /nfs/dbraw/zinc/17/98/55/563179855.db2.gz OMTHNKRPXKPCLN-QFIPXVFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O[C@](Cn1cncn1)(CN1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(F)cc1F ZINC000084804822 563179857 /nfs/dbraw/zinc/17/98/57/563179857.db2.gz OMTHNKRPXKPCLN-QFIPXVFZSA-N 1 2 447.917 2.915 1 0 IFAFLO Cc1c(C[NH+]2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565849 563183384 /nfs/dbraw/zinc/18/33/84/563183384.db2.gz RVYLLAJXRMSDEG-UHFFFAOYSA-N 1 2 445.922 2.995 1 0 IFAFLO CC[C@@H](c1nnnn1-c1ccc(OC)cc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095566490 563183562 /nfs/dbraw/zinc/18/35/62/563183562.db2.gz NTVFAWKMTKCBAH-NRFANRHFSA-N 1 2 447.543 2.551 3 0 IFAFLO Fc1ccc2[nH]ccc2c1-c1nc2ccc(C[NH+]3CCOCC3)nc2c(N2CCOCC2)n1 ZINC000095577203 563186218 /nfs/dbraw/zinc/18/62/18/563186218.db2.gz WWKWKMNWCVHWGF-UHFFFAOYSA-N 1 2 448.502 2.981 1 0 IFAFLO CC(C)(C)NC(=O)NCC[N@@H+]1CCO[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095590039 563189804 /nfs/dbraw/zinc/18/98/04/563189804.db2.gz VJRFWUNVUAFEDP-INIZCTEOSA-N 1 2 431.364 2.522 1 0 IFAFLO CC(C)(C)NC(=O)NCC[N@H+]1CCO[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095590039 563189805 /nfs/dbraw/zinc/18/98/05/563189805.db2.gz VJRFWUNVUAFEDP-INIZCTEOSA-N 1 2 431.364 2.522 1 0 IFAFLO COc1cccc(C[N@@H+]2[C@@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 ZINC000095667593 563194352 /nfs/dbraw/zinc/19/43/52/563194352.db2.gz KZESWFZLPBKHKH-ZEQRLZLVSA-N 1 2 436.552 2.663 1 0 IFAFLO COc1cccc(C[N@H+]2[C@@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 ZINC000095667593 563194353 /nfs/dbraw/zinc/19/43/53/563194353.db2.gz KZESWFZLPBKHKH-ZEQRLZLVSA-N 1 2 436.552 2.663 1 0 IFAFLO C[N@H+](Cc1ccccc1)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979464 563017249 /nfs/dbraw/zinc/01/72/49/563017249.db2.gz SAUVKIVZRRWJCU-IBGZPJMESA-N 1 2 436.487 2.985 1 0 IFAFLO C[N@@H+](Cc1ccccc1)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979464 563017250 /nfs/dbraw/zinc/01/72/50/563017250.db2.gz SAUVKIVZRRWJCU-IBGZPJMESA-N 1 2 436.487 2.985 1 0 IFAFLO C[NH+]1CCN(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)CC1 ZINC000028528603 563057181 /nfs/dbraw/zinc/05/71/81/563057181.db2.gz RKHKHZBNBPXUKB-GDLBMTQOSA-N 1 2 449.599 2.620 1 0 IFAFLO COc1cc2c[nH+]cc([C@@H](C)c3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000028881933 563067820 /nfs/dbraw/zinc/06/78/20/563067820.db2.gz JCTTXTFNXRWTHE-CYBMUJFWSA-N 1 2 437.500 2.797 1 0 IFAFLO Cc1csc2c1ncnc2N[C@@H](C)C[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000029126986 563074756 /nfs/dbraw/zinc/07/47/56/563074756.db2.gz YRDZGZDBPOVNRI-KRWDZBQOSA-N 1 2 445.614 2.948 1 0 IFAFLO COc1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3cc[nH+]c3)n2)cc1OC ZINC000035271149 563089736 /nfs/dbraw/zinc/08/97/36/563089736.db2.gz XBKKUUPXEKAGJX-GOSISDBHSA-N 1 2 436.516 2.745 1 0 IFAFLO CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(OC)c(O)c2)c2ccccc2[nH+]1 ZINC000040465834 563103829 /nfs/dbraw/zinc/10/38/29/563103829.db2.gz MZNPZYOWWZMZBT-UHFFFAOYSA-N 1 2 425.489 2.738 1 0 IFAFLO COc1ccc2c(=O)cc(C(=O)N[C@@H]3CCC[N@H+](Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000040810619 563106893 /nfs/dbraw/zinc/10/68/93/563106893.db2.gz DWQFUFCYKVFGPY-MRXNPFEDSA-N 1 2 436.464 2.925 1 0 IFAFLO COc1ccc2c(=O)cc(C(=O)N[C@@H]3CCC[N@@H+](Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000040810619 563106895 /nfs/dbraw/zinc/10/68/95/563106895.db2.gz DWQFUFCYKVFGPY-MRXNPFEDSA-N 1 2 436.464 2.925 1 0 IFAFLO COc1ccccc1N1CC[NH+](CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040937695 563113016 /nfs/dbraw/zinc/11/30/16/563113016.db2.gz JRTYMGUXHKIIRB-RTWAWAEBSA-N 1 2 438.553 2.585 1 0 IFAFLO O=c1ccn([C@H]2CC[C@@H](CO[P@](=O)(Oc3ccccc3)Oc3cc[nH+]cc3)O2)c(=O)[nH]1 ZINC000043020402 563117099 /nfs/dbraw/zinc/11/70/99/563117099.db2.gz BXHVBXTXTTYMQJ-VRKJNYRMSA-N 1 2 445.368 2.892 1 0 IFAFLO Fc1ccc(Cn2nnc3ncc(-c4ccc(OCC[NH+]5CCOCC5)cc4)nc32)cc1 ZINC000043082731 563118582 /nfs/dbraw/zinc/11/85/82/563118582.db2.gz QSQIRXILSAGPRP-UHFFFAOYSA-N 1 2 434.475 2.787 1 0 IFAFLO O=C(NC[C@H]1CCCO1)c1cnc(NCCCn2cc[nH+]c2)nc1NCCc1ccccc1 ZINC000045322242 563130490 /nfs/dbraw/zinc/13/04/90/563130490.db2.gz HSXXBCKLZUJMDT-HXUWFJFHSA-N 1 2 449.559 2.739 1 0 IFAFLO CC(=O)N1CC[NH+](C[C@@H](C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1 ZINC000045357442 563132757 /nfs/dbraw/zinc/13/27/57/563132757.db2.gz HXEWFZXRPYVCFM-MRXNPFEDSA-N 1 2 439.585 2.893 1 0 IFAFLO COc1cc(C=C2NC(=N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058581905 563145069 /nfs/dbraw/zinc/14/50/69/563145069.db2.gz CZNFTZRVADOGMD-BFHGZXLWSA-N 1 2 435.459 2.769 1 0 IFAFLO CNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061907754 563148873 /nfs/dbraw/zinc/14/88/73/563148873.db2.gz XSZSRPDOYQUVHW-LEWJYISDSA-N 1 2 430.512 2.927 3 0 IFAFLO CNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061907754 563148874 /nfs/dbraw/zinc/14/88/74/563148874.db2.gz XSZSRPDOYQUVHW-LEWJYISDSA-N 1 2 430.512 2.927 3 0 IFAFLO Cn1cncc1-c1nnc(NC(=O)[C@H](Cc2ccccc2)[NH2+]Cc2cscn2)s1 ZINC000095552149 563180878 /nfs/dbraw/zinc/18/08/78/563180878.db2.gz ALDSBCKBDPTGFE-HNNXBMFYSA-N 1 2 425.543 2.735 1 0 IFAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000096902336 563197514 /nfs/dbraw/zinc/19/75/14/563197514.db2.gz GDFXWNXJSIRPJH-QFIPXVFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O[C@](Cn1cncn1)(CN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000096902336 563197516 /nfs/dbraw/zinc/19/75/16/563197516.db2.gz GDFXWNXJSIRPJH-QFIPXVFZSA-N 1 2 447.917 2.915 1 0 IFAFLO COC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)CC1 ZINC000002630837 562928840 /nfs/dbraw/zinc/92/88/40/562928840.db2.gz DLAYCIWDDTYUCS-UHFFFAOYSA-N 1 2 425.485 2.771 3 0 IFAFLO COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3)n2)cc1 ZINC000003007404 562931572 /nfs/dbraw/zinc/93/15/72/562931572.db2.gz LXAYWXHBTYQZBJ-UHFFFAOYSA-N 1 2 448.527 2.705 3 0 IFAFLO CC[N@H+](CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1 ZINC000004057625 562941352 /nfs/dbraw/zinc/94/13/52/562941352.db2.gz SXTNWSISJGURIM-UHFFFAOYSA-N 1 2 434.540 2.541 3 0 IFAFLO CC[N@@H+](CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1 ZINC000004057625 562941353 /nfs/dbraw/zinc/94/13/53/562941353.db2.gz SXTNWSISJGURIM-UHFFFAOYSA-N 1 2 434.540 2.541 3 0 IFAFLO CNC(=O)c1cc2c(cncc2Oc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)s1 ZINC000013864439 563013617 /nfs/dbraw/zinc/01/36/17/563013617.db2.gz DVPVDMKZGKPWDE-UHFFFAOYSA-N 1 2 440.525 2.510 1 0 IFAFLO Cn1c(=O)oc2cc(C(=O)CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(Cl)cc21 ZINC000019367578 563022693 /nfs/dbraw/zinc/02/26/93/563022693.db2.gz FOBSUYQVPNGGJB-UHFFFAOYSA-N 1 2 443.887 2.514 1 0 IFAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000026647957 563034598 /nfs/dbraw/zinc/03/45/98/563034598.db2.gz AZQVUHNTWGVLBF-UHFFFAOYSA-N 1 2 445.523 2.908 1 0 IFAFLO O=C(NCCCn1cc[nH+]c1)OC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028816475 563064495 /nfs/dbraw/zinc/06/44/95/563064495.db2.gz OHFJICWVVWUTLZ-QGZVFWFLSA-N 1 2 440.953 2.896 1 0 IFAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948619 563069321 /nfs/dbraw/zinc/06/93/21/563069321.db2.gz IBKSUPDBSPALDK-LSDHHAIUSA-N 1 2 443.960 2.957 1 0 IFAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948619 563069323 /nfs/dbraw/zinc/06/93/23/563069323.db2.gz IBKSUPDBSPALDK-LSDHHAIUSA-N 1 2 443.960 2.957 1 0 IFAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948617 563069330 /nfs/dbraw/zinc/06/93/30/563069330.db2.gz UHUYUJQWGJTBKA-HUUCEWRRSA-N 1 2 429.933 2.566 1 0 IFAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948617 563069331 /nfs/dbraw/zinc/06/93/31/563069331.db2.gz UHUYUJQWGJTBKA-HUUCEWRRSA-N 1 2 429.933 2.566 1 0 IFAFLO CCn1c[nH+]c(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)c1 ZINC000029040915 563072059 /nfs/dbraw/zinc/07/20/59/563072059.db2.gz XPTGLYUBKGLQML-UHFFFAOYSA-N 1 2 447.543 2.934 1 0 IFAFLO CCn1c[nH+]c(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1 ZINC000029040915 563072061 /nfs/dbraw/zinc/07/20/61/563072061.db2.gz XPTGLYUBKGLQML-UHFFFAOYSA-N 1 2 447.543 2.934 1 0 IFAFLO O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000040429760 563103256 /nfs/dbraw/zinc/10/32/56/563103256.db2.gz KTPOWDHTPBPVFM-UHFFFAOYSA-N 1 2 425.492 2.871 1 0 IFAFLO COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH+]c(C)n3CC(C)C)n2)cc1 ZINC000040938213 563113166 /nfs/dbraw/zinc/11/31/66/563113166.db2.gz DHWHLFAGRRCACI-UHFFFAOYSA-N 1 2 444.561 2.973 1 0 IFAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NCCO)nc2N)cc1I ZINC000040950525 563113884 /nfs/dbraw/zinc/11/38/84/563113884.db2.gz QEDZJVBTAIIIKK-UHFFFAOYSA-N 1 2 444.273 2.992 1 0 IFAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(C(=O)NC)CC1 ZINC000045385918 563133850 /nfs/dbraw/zinc/13/38/50/563133850.db2.gz CWPCNIVHZRCJAE-OAHLLOKOSA-N 1 2 431.512 2.509 1 0 IFAFLO O=C(Cc1n[nH]c(-c2ccccc2)n1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000049035006 563136247 /nfs/dbraw/zinc/13/62/47/563136247.db2.gz HVYNHYHXIQXJLN-QFIPXVFZSA-N 1 2 442.523 2.914 1 0 IFAFLO OC[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061902840 563147846 /nfs/dbraw/zinc/14/78/46/563147846.db2.gz WZJXIXDSHRBQEE-RBUKOAKNSA-N 1 2 438.463 2.562 3 0 IFAFLO OC[C@@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061902840 563147847 /nfs/dbraw/zinc/14/78/47/563147847.db2.gz WZJXIXDSHRBQEE-RBUKOAKNSA-N 1 2 438.463 2.562 3 0 IFAFLO O=C(NCc1ccccc1)[C@H]1C[NH2+]CC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1 ZINC000082150951 563173272 /nfs/dbraw/zinc/17/32/72/563173272.db2.gz VGFDQNBTXOZDTJ-HSZRJFAPSA-N 1 2 443.503 2.665 1 0 IFAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1F ZINC000084804820 563179846 /nfs/dbraw/zinc/17/98/46/563179846.db2.gz OMTHNKRPXKPCLN-JOCHJYFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O[C@@](Cn1cncn1)(CN1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(F)cc1F ZINC000084804820 563179847 /nfs/dbraw/zinc/17/98/47/563179847.db2.gz OMTHNKRPXKPCLN-JOCHJYFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095555986 563181424 /nfs/dbraw/zinc/18/14/24/563181424.db2.gz ODDAZTKYEFUEQO-ZHZULCJRSA-N 1 2 427.501 2.973 1 0 IFAFLO CC[C@H](c1nnnn1-c1ccc(OC)cc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095566491 563183575 /nfs/dbraw/zinc/18/35/75/563183575.db2.gz NTVFAWKMTKCBAH-OAQYLSRUSA-N 1 2 447.543 2.551 3 0 IFAFLO CC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567880 563183840 /nfs/dbraw/zinc/18/38/40/563183840.db2.gz SSLMGAAYPQHRDQ-NRFANRHFSA-N 1 2 445.571 2.946 3 0 IFAFLO O=C(c1cccc(C[NH+]2CCN(C(=O)n3nnc4ccccc43)CC2)c1)N1CCCCC1 ZINC000095576771 563185997 /nfs/dbraw/zinc/18/59/97/563185997.db2.gz XCIPQKNYTRLMII-UHFFFAOYSA-N 1 2 432.528 2.843 1 0 IFAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000096902335 563197496 /nfs/dbraw/zinc/19/74/96/563197496.db2.gz GDFXWNXJSIRPJH-JOCHJYFZSA-N 1 2 447.917 2.915 1 0 IFAFLO O[C@@](Cn1cncn1)(CN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000096902335 563197498 /nfs/dbraw/zinc/19/74/98/563197498.db2.gz GDFXWNXJSIRPJH-JOCHJYFZSA-N 1 2 447.917 2.915 1 0 IFAFLO