smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)N2CC[NH+](C)CC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 ZINC000020756288 525582951 /nfs/dbraw/zinc/58/29/51/525582951.db2.gz QJGMTCLATCZRSB-CQSZACIVSA-N 1 2 431.562 1.555 1 0 IDAFLO Cn1c2ccccc2[nH+]c1N1CCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)CC1 ZINC000000604414 562918754 /nfs/dbraw/zinc/91/87/54/562918754.db2.gz GMVNSIGUIMBQFX-UHFFFAOYSA-N 1 2 449.558 1.456 1 0 IDAFLO COc1cc2nc(N(C)CCCN(C)C(=O)c3nnc(SC)o3)[nH+]c(N)c2cc1OC ZINC000026502296 563032774 /nfs/dbraw/zinc/03/27/74/563032774.db2.gz UXIDIZOXJQNGFI-UHFFFAOYSA-N 1 2 447.521 1.933 1 0 IDAFLO CN(C)S(=O)(=O)n1cnc([C@H]2c3c([nH+]cn3Cc3ccccc3)C[C@H]3COC(=O)[C@@H]32)c1 ZINC000036387958 563094747 /nfs/dbraw/zinc/09/47/47/563094747.db2.gz FOHFDVCNHCWUSY-ZYSHUDEJSA-N 1 2 441.513 1.260 3 0 IDAFLO O=C(N[C@@H]1c2ccccc2CC[C@H]1O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O ZINC000040956565 563114747 /nfs/dbraw/zinc/11/47/47/563114747.db2.gz CNYUCQIDCSCYGQ-FGZHOGPDSA-N 1 2 436.512 1.741 1 0 IDAFLO CCN(C[C@H]1[NH2+][C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000061947225 563151375 /nfs/dbraw/zinc/15/13/75/563151375.db2.gz SJIKJNAPOHNDRY-NDBKNAECSA-N 1 2 443.544 1.581 3 0 IDAFLO CCNC(=O)N(CC)C[C@H]1[NH2+][C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947100 563151382 /nfs/dbraw/zinc/15/13/82/563151382.db2.gz VQUDFPYCBUWFGB-OIMFZILRSA-N 1 2 444.532 1.133 3 0 IDAFLO C[NH+]1CCN(S(=O)(=O)c2ccc(-c3cncc(C(=O)Nc4cccnc4)n3)cc2)CC1 ZINC000095572809 563184875 /nfs/dbraw/zinc/18/48/75/563184875.db2.gz ASRIFPXMVVOYPY-UHFFFAOYSA-N 1 2 438.513 1.727 1 0 IDAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(c(=O)[nH]1)CCC2 ZINC000095575674 563185723 /nfs/dbraw/zinc/18/57/23/563185723.db2.gz GVJMOYXLONOQAI-UHFFFAOYSA-N 1 2 432.546 1.651 1 0 in-vitro IDAFLO C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(S(C)(=O)=O)c3)c3c2nc[nH+]c3N)C1 ZINC000095575791 563185841 /nfs/dbraw/zinc/18/58/41/563185841.db2.gz MWEDOQAZWAIPIK-CQSZACIVSA-N 1 2 426.502 1.829 1 0 IDAFLO CC(C)[N@@H+]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]21 ZINC000095593909 563190832 /nfs/dbraw/zinc/19/08/32/563190832.db2.gz FEJZSXFKTBNPQX-KRWDZBQOSA-N 1 2 428.464 1.519 1 0 IDAFLO CC(C)[N@H+]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]21 ZINC000095593909 563190834 /nfs/dbraw/zinc/19/08/34/563190834.db2.gz FEJZSXFKTBNPQX-KRWDZBQOSA-N 1 2 428.464 1.519 1 0 IDAFLO CCc1c2c(nc3cnc(C(=[NH2+])NO)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000003936463 562939493 /nfs/dbraw/zinc/93/94/93/562939493.db2.gz RQAACCZFQYKFMY-QFIPXVFZSA-N 1 2 435.440 1.341 1 0 IDAFLO CCOC(=O)c1c2c(sc1NC(=O)OCC[NH+]1CCOCC1)CN(C(C)=O)CC2 ZINC000013443721 562986777 /nfs/dbraw/zinc/98/67/77/562986777.db2.gz JECBOHXXDCLONJ-UHFFFAOYSA-N 1 2 425.507 1.710 1 0 IDAFLO C[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)N3C(=O)CN(c4ccccc4)C3=O)cc2)CC1 ZINC000013763610 563005517 /nfs/dbraw/zinc/00/55/17/563005517.db2.gz UCEDOYMXRBWHTD-UHFFFAOYSA-N 1 2 442.497 1.232 1 0 IDAFLO COc1ccccc1N1CC[NH+](C[C@@H]2CN=C3Nc4ccccc4S(=O)(=O)N32)CC1 ZINC000013780702 563006495 /nfs/dbraw/zinc/00/64/95/563006495.db2.gz TZJPDCMORKSJDF-INIZCTEOSA-N 1 2 427.530 1.672 1 0 IDAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(N)=O ZINC000013833384 563011747 /nfs/dbraw/zinc/01/17/47/563011747.db2.gz FHJRDQOWYRRIAG-XQBPLPMBSA-N 1 2 440.569 1.325 1 0 IDAFLO CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(C[NH+]4CCCC4)n3)[C@@H]21 ZINC000027304890 563041221 /nfs/dbraw/zinc/04/12/21/563041221.db2.gz NQYHLMBEIZXPMN-PVAVHDDUSA-N 1 2 440.591 1.396 1 0 IDAFLO CN(CCNc1[nH+]c2ccccc2n1C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000027846035 563047266 /nfs/dbraw/zinc/04/72/66/563047266.db2.gz GTPQYVBOJKZLLL-UHFFFAOYSA-N 1 2 437.547 1.677 1 0 IDAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 ZINC000028527091 563057076 /nfs/dbraw/zinc/05/70/76/563057076.db2.gz KKCVFRZVIBHRCH-IBGZPJMESA-N 1 2 446.479 1.695 1 0 IDAFLO O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000028705014 563061919 /nfs/dbraw/zinc/06/19/19/563061919.db2.gz PDKSAGCXKILJKZ-UHFFFAOYSA-N 1 2 442.516 1.997 1 0 IDAFLO NS(=O)(=O)c1ccc(Nc2nc(NCc3ccccc3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000028713148 563063082 /nfs/dbraw/zinc/06/30/82/563063082.db2.gz HOJZWKKFMHDBIK-UHFFFAOYSA-N 1 2 441.517 1.711 1 0 IDAFLO CC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NC[C@@H]([NH3+])C(=O)c1ccccc1 ZINC000038143000 563096160 /nfs/dbraw/zinc/09/61/60/563096160.db2.gz CBBNLOCLXFHSML-OLZOCXBDSA-N 1 2 443.372 1.756 1 0 IDAFLO Nc1nc(N2CCOCC2)cc(N2CCC(C(=O)NCCc3ccc(O)cc3)CC2)[nH+]1 ZINC000039267609 563099107 /nfs/dbraw/zinc/09/91/07/563099107.db2.gz WBXGMFOPOGVHDK-UHFFFAOYSA-N 1 2 426.521 1.176 1 0 IDAFLO Nc1nc(N2CCC(C(=O)NCCc3ccc(O)cc3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000039267609 563099108 /nfs/dbraw/zinc/09/91/08/563099108.db2.gz WBXGMFOPOGVHDK-UHFFFAOYSA-N 1 2 426.521 1.176 1 0 IDAFLO COc1ccc(-n2cc(C(=O)NCC[NH+]3CCN(c4ccccc4OC)CC3)nn2)cc1 ZINC000045287994 563128560 /nfs/dbraw/zinc/12/85/60/563128560.db2.gz FVZGFGNJGOFMLD-UHFFFAOYSA-N 1 2 436.516 1.837 1 0 IDAFLO OC[C@H]1O[C@H](n2ncc3c2nc[nH+]c3SC/C=C/c2ccc(Cl)cc2)[C@H](O)[C@@H]1O ZINC000049125233 563138845 /nfs/dbraw/zinc/13/88/45/563138845.db2.gz RQJKVJLBVKCGSW-YSSIFNGJSA-N 1 2 434.905 1.897 1 0 IDAFLO CCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCn1c(C)[nH+]c2ccccc21)C(C)C ZINC000058584082 563145368 /nfs/dbraw/zinc/14/53/68/563145368.db2.gz MPEBATMSAGYWEI-CEXJFXJFSA-N 1 2 444.532 1.918 1 0 IDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCNC1=O)[P@@](=O)([O-])O ZINC000003800920 562938230 /nfs/dbraw/zinc/93/82/30/562938230.db2.gz RQNKISSEPZPZDA-OKZBNKHCSA-N 1 2 448.545 1.449 1 0 IDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@H]1CCCC[NH2+]CCCCCNC1=O)[P@](=O)([O-])O ZINC000003800920 562938231 /nfs/dbraw/zinc/93/82/31/562938231.db2.gz RQNKISSEPZPZDA-OKZBNKHCSA-N 1 2 448.545 1.449 1 0 IDAFLO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000013473143 562988227 /nfs/dbraw/zinc/98/82/27/562988227.db2.gz CYQXLGKLNFOSNA-UHFFFAOYSA-N 1 2 425.485 1.831 1 0 IDAFLO COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCC[NH+](C)C)s3)[nH]c2=O)cc1 ZINC000026576870 563033838 /nfs/dbraw/zinc/03/38/38/563033838.db2.gz MPDQBVHCWHAWDM-MZGHLJKDSA-N 1 2 429.567 1.445 1 0 IDAFLO CNc1[nH+]c2ccccc2n1CCN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000027765682 563047110 /nfs/dbraw/zinc/04/71/10/563047110.db2.gz YWQPVMNMDIQIJE-UHFFFAOYSA-N 1 2 437.547 1.770 1 0 IDAFLO COc1nsnc1OCCOCCOCCOc1nsnc1C1=CCC[N@H+](C)C1 ZINC000028604408 563059761 /nfs/dbraw/zinc/05/97/61/563059761.db2.gz DMFXETUOWLUQID-UHFFFAOYSA-N 1 2 443.551 1.608 1 0 IDAFLO COc1nsnc1OCCOCCOCCOc1nsnc1C1=CCC[N@@H+](C)C1 ZINC000028604408 563059762 /nfs/dbraw/zinc/05/97/62/563059762.db2.gz DMFXETUOWLUQID-UHFFFAOYSA-N 1 2 443.551 1.608 1 0 IDAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c(C2CCCCC2)[nH]1)NC(=O)[C@H]1CCC(=O)C1 ZINC000028641106 563060250 /nfs/dbraw/zinc/06/02/50/563060250.db2.gz WDSXKLORUSKPMN-SNRMKQJTSA-N 1 2 443.548 1.330 1 0 IDAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)[nH+]1)NC(=O)[C@H]1CCC(=O)C1 ZINC000028641106 563060251 /nfs/dbraw/zinc/06/02/51/563060251.db2.gz WDSXKLORUSKPMN-SNRMKQJTSA-N 1 2 443.548 1.330 1 0 IDAFLO COc1ccc(/C=C/CSc2[nH+]cnc3c2cnn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000049124884 563138850 /nfs/dbraw/zinc/13/88/50/563138850.db2.gz MOYRXWLXGXLDGF-TVRVRHRKSA-N 1 2 430.486 1.252 1 0 IDAFLO OC[C@@H]1C[N@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3N2CCOCC2)O1 ZINC000061907825 563148904 /nfs/dbraw/zinc/14/89/04/563148904.db2.gz WQYHJJXBYGFWLB-ZWKOTPCHSA-N 1 2 428.468 1.194 3 0 IDAFLO OC[C@@H]1C[N@@H+](Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3N2CCOCC2)O1 ZINC000061907825 563148905 /nfs/dbraw/zinc/14/89/05/563148905.db2.gz WQYHJJXBYGFWLB-ZWKOTPCHSA-N 1 2 428.468 1.194 3 0 IDAFLO Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CC[NH+](C(C)C)CC2)nc1 ZINC000073293101 563171924 /nfs/dbraw/zinc/17/19/24/563171924.db2.gz GPACLUXKWVKLOA-UHFFFAOYSA-N 1 2 435.598 1.671 1 0 IDAFLO OC[C@@H](O)COCn1cc(Cn2ncc3c2nc[nH+]c3SCc2ccccc2)nn1 ZINC000001656913 562924039 /nfs/dbraw/zinc/92/40/39/562924039.db2.gz GRWMWZSGWDZHSZ-MRXNPFEDSA-N 1 2 427.490 1.086 1 0 IDAFLO COc1ccccc1N1CC[NH+](C[C@H]2CN=C3Nc4ccccc4S(=O)(=O)N32)CC1 ZINC000013780703 563006486 /nfs/dbraw/zinc/00/64/86/563006486.db2.gz TZJPDCMORKSJDF-MRXNPFEDSA-N 1 2 427.530 1.672 1 0 IDAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(C(C)C)c2=O)CC1 ZINC000026385339 563031556 /nfs/dbraw/zinc/03/15/56/563031556.db2.gz BODXWLXOLVOYFJ-UHFFFAOYSA-N 1 2 444.536 1.472 1 0 IDAFLO COC(=O)CNC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028249995 563052283 /nfs/dbraw/zinc/05/22/83/563052283.db2.gz PBLXFTABFWTAHD-OXJNMPFZSA-N 1 2 439.468 1.784 1 0 IDAFLO CN(C)c1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CC[NH+]3CCOCC3)c2n1 ZINC000028962198 563070827 /nfs/dbraw/zinc/07/08/27/563070827.db2.gz IYGBYFCBJQWYSO-UHFFFAOYSA-N 1 2 427.549 1.857 1 0 IDAFLO Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC[C@@H](N3CC[NH2+]CC3)C2)nc1 ZINC000073273912 563171576 /nfs/dbraw/zinc/17/15/76/563171576.db2.gz DYBVVKGMMMWRHW-QGZVFWFLSA-N 1 2 433.582 1.107 1 0 IDAFLO COc1ccc2[nH]c(=O)c(-c3nc4c([nH]3)CN(C(=O)CN3CC[NH+](C)CC3)CC4)cc2c1 ZINC000084596894 563174091 /nfs/dbraw/zinc/17/40/91/563174091.db2.gz MGMQJDRQKSPJAX-UHFFFAOYSA-N 1 2 436.516 1.059 1 0 IDAFLO CC(C)[N@@H+]1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)C1 ZINC000095584628 563188601 /nfs/dbraw/zinc/18/86/01/563188601.db2.gz UGELPIJYNZMNGL-ICSRJNTNSA-N 1 2 438.484 1.884 1 0 IDAFLO CC(C)[N@H+]1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C(=O)C1 ZINC000095584628 563188602 /nfs/dbraw/zinc/18/86/02/563188602.db2.gz UGELPIJYNZMNGL-ICSRJNTNSA-N 1 2 438.484 1.884 1 0 IDAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(C3CC3)c2=O)CC1 ZINC000026389901 563031642 /nfs/dbraw/zinc/03/16/42/563031642.db2.gz VTDUFSWYSMPMSC-UHFFFAOYSA-N 1 2 442.520 1.226 1 0 IDAFLO NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026508961 563033095 /nfs/dbraw/zinc/03/30/95/563033095.db2.gz YEEILQVFWQCOPU-WOJBJXKFSA-N 1 2 435.484 1.460 1 0 IDAFLO NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026508961 563033097 /nfs/dbraw/zinc/03/30/97/563033097.db2.gz YEEILQVFWQCOPU-WOJBJXKFSA-N 1 2 435.484 1.460 1 0 IDAFLO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)[nH+]c1 ZINC000027881065 563047839 /nfs/dbraw/zinc/04/78/39/563047839.db2.gz ZIKXKQMAXTVOAG-UHFFFAOYSA-N 1 2 441.513 1.392 1 0 IDAFLO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC=Cc1c[nH]c[nH+]1 ZINC000028563755 563057738 /nfs/dbraw/zinc/05/77/38/563057738.db2.gz MKORXOACFPFQHY-VMPITWQZSA-N 1 2 441.513 1.651 1 0 IDAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3cscc3n(C(C)=O)c2=O)CC1 ZINC000029470236 563080604 /nfs/dbraw/zinc/08/06/04/563080604.db2.gz PRVKDSDTGRZROY-UHFFFAOYSA-N 1 2 428.514 1.716 1 0 IDAFLO CC(=O)N[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NC[C@H]([NH3+])C(=O)c1ccccc1 ZINC000038142999 563096184 /nfs/dbraw/zinc/09/61/84/563096184.db2.gz CBBNLOCLXFHSML-QWHCGFSZSA-N 1 2 443.372 1.756 1 0 IDAFLO CS(=O)(=O)CCNc1nc(NCCc2ccncc2)[nH+]cc1-c1nnc(C2CC2)o1 ZINC000040893732 563110239 /nfs/dbraw/zinc/11/02/39/563110239.db2.gz GXLDTWFOOJYTQA-UHFFFAOYSA-N 1 2 429.506 1.910 1 0 IDAFLO O=C(N[C@H]1c2ccccc2CC[C@@H]1O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O ZINC000040956568 563114751 /nfs/dbraw/zinc/11/47/51/563114751.db2.gz CNYUCQIDCSCYGQ-VXKWHMMOSA-N 1 2 436.512 1.741 1 0 IDAFLO COc1ccc(C[N@H+]2C[C@H](n3cnc4c3ncnc4NCCCO)O[C@H](CO)C2)cc1 ZINC000061908354 563148987 /nfs/dbraw/zinc/14/89/87/563148987.db2.gz PCBISLZAIXFAES-ZWKOTPCHSA-N 1 2 428.493 1.021 3 0 IDAFLO COc1ccc(C[N@@H+]2C[C@H](n3cnc4c3ncnc4NCCCO)O[C@H](CO)C2)cc1 ZINC000061908354 563148988 /nfs/dbraw/zinc/14/89/88/563148988.db2.gz PCBISLZAIXFAES-ZWKOTPCHSA-N 1 2 428.493 1.021 3 0 IDAFLO Cc1ccc[nH+]c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1 ZINC000071282473 563161547 /nfs/dbraw/zinc/16/15/47/563161547.db2.gz IBSGSCYXBWXQDW-UHFFFAOYSA-N 1 2 425.551 1.761 1 0 IDAFLO O=C(CN1CC[NH+](Cc2cccc(F)c2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 ZINC000084705085 563176716 /nfs/dbraw/zinc/17/67/16/563176716.db2.gz YJMRXYVIEWCPLI-UHFFFAOYSA-N 1 2 436.491 1.555 1 0 IDAFLO CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020531893 520934630 /nfs/dbraw/zinc/93/46/30/520934630.db2.gz FEASVURUCZRVBQ-UHFFFAOYSA-N 1 2 428.489 1.595 1 0 IDAFLO CN(CCN1CCn2c3ccccc3[nH+]c21)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000000604417 562918772 /nfs/dbraw/zinc/91/87/72/562918772.db2.gz HXRLOFWFSFUTCT-UHFFFAOYSA-N 1 2 449.558 1.549 1 0 IDAFLO CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000020688287 563025082 /nfs/dbraw/zinc/02/50/82/563025082.db2.gz CMESMMCRWDAVDD-UHFFFAOYSA-N 1 2 432.631 1.006 3 0 IDAFLO O=C1c2ccccc2S(=O)(=O)N1CC[NH+]1CCN(c2cccc3c2OCCO3)CC1 ZINC000026490456 563032460 /nfs/dbraw/zinc/03/24/60/563032460.db2.gz UDLXKQIXEQMPBZ-UHFFFAOYSA-N 1 2 429.498 1.425 1 0 IDAFLO Nc1nc(NCC[NH+]2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn21 ZINC000028382298 563054037 /nfs/dbraw/zinc/05/40/37/563054037.db2.gz NJQVZARFMYPNOT-UHFFFAOYSA-N 1 2 441.446 1.874 1 0 in-vitro IDAFLO O=C(Cn1cnc2c1ncnc2NC(=O)OCc1ccccc1)NCC[NH+]1CCOCC1 ZINC000036389493 563095058 /nfs/dbraw/zinc/09/50/58/563095058.db2.gz WMOULZFOSNUPQO-UHFFFAOYSA-N 1 2 439.476 1.023 3 0 IDAFLO COC(=O)[C@]1(C)[NH2+][C@H](CN(C)C(=O)c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947235 563151340 /nfs/dbraw/zinc/15/13/40/563151340.db2.gz WTWKPOICXKXOKX-XZWCOCNFSA-N 1 2 449.507 1.464 3 0 IDAFLO NS(=O)(=O)OC[C@@H]1C[C@@H](N2CCc3c2nc[nH+]c3N[C@H]2CCc3ccccc32)C[C@@H]1O ZINC000095583831 563188420 /nfs/dbraw/zinc/18/84/20/563188420.db2.gz AQGFWBQRVLPCIX-QXGSTGNESA-N 1 2 445.545 1.298 1 0 IDAFLO NS(=O)(=O)OC[C@@H]1C[C@@H](N2CCc3c2[nH+]cnc3N[C@H]2CCc3ccccc32)C[C@@H]1O ZINC000095583831 563188422 /nfs/dbraw/zinc/18/84/22/563188422.db2.gz AQGFWBQRVLPCIX-QXGSTGNESA-N 1 2 445.545 1.298 1 0 IDAFLO COc1ccc(CNC(=O)N2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000096913762 563197918 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/nfs/dbraw/zinc/15/13/56/563151356.db2.gz APPDJTZGDGSICY-MPWIWIEXSA-N 1 2 430.505 1.373 3 0 IDAFLO COc1ccc(CNC(=O)N2C[C@@H](O)[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000096913761 563197929 /nfs/dbraw/zinc/19/79/29/563197929.db2.gz JCVAWNBXRPZXEI-FGZHOGPDSA-N 1 2 428.508 1.911 1 0 IDAFLO OC[C@@H](O)COCn1nncc1Cn1ncc2c1nc[nH+]c2SCc1ccccc1 ZINC000001656914 562924066 /nfs/dbraw/zinc/92/40/66/562924066.db2.gz WHWAKZREZVVHIE-MRXNPFEDSA-N 1 2 427.490 1.086 1 0 IDAFLO NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCc1ccccc1 ZINC000013685282 563001153 /nfs/dbraw/zinc/00/11/53/563001153.db2.gz KSZIQWXYUXMXOA-OALUTQOASA-N 1 2 439.541 1.344 1 0 IDAFLO NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCc1ccccc1 ZINC000013685282 563001154 /nfs/dbraw/zinc/00/11/54/563001154.db2.gz KSZIQWXYUXMXOA-OALUTQOASA-N 1 2 439.541 1.344 1 0 IDAFLO COc1ccc(C[C@@H](C)Nc2nc3cc(OC)c(OC)cc3c(N)[nH+]2)cc1S(N)(=O)=O ZINC000013782865 563006959 /nfs/dbraw/zinc/00/69/59/563006959.db2.gz QIIBGPIFAIVPTJ-LLVKDONJSA-N 1 2 447.517 1.928 1 0 IDAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(C)no4)CC3)c(F)c2)C(=O)O1 ZINC000026639215 563034262 /nfs/dbraw/zinc/03/42/62/563034262.db2.gz NQEDDEJCJDTQCS-SFHVURJKSA-N 1 2 431.468 1.906 1 0 IDAFLO C[NH2+][C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@H]1[NH2+]C ZINC000027563066 563044349 /nfs/dbraw/zinc/04/43/49/563044349.db2.gz YSDZYDURIUBPFA-QZTJIDSGSA-N 1 2 428.439 1.963 1 0 IDAFLO C[NH2+][C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccccc2F)C[C@H]1[NH2+]C ZINC000027621715 563044495 /nfs/dbraw/zinc/04/44/95/563044495.db2.gz YWICFGCLWAVPQX-IAGOWNOFSA-N 1 2 428.439 1.963 1 0 IDAFLO CN(C)C(=O)[C@@H](NC(=O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O)C(C)(C)C ZINC000040429460 563103247 /nfs/dbraw/zinc/10/32/47/563103247.db2.gz YFIBTPCBIAMZLW-GOSISDBHSA-N 1 2 431.537 1.196 1 0 IDAFLO C[C@H]1COc2c(NCCCn3cc[nH+]c3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23 ZINC000043203724 563119555 /nfs/dbraw/zinc/11/95/55/563119555.db2.gz PGGOXLGRXYEHIB-JTQLQIEISA-N 1 2 425.428 1.555 1 0 IDAFLO CCCc1[nH+]c(C)c2c(N(S(C)(=O)=O)S(C)(=O)=O)nc3ccc(OC)nc3n12 ZINC000049109302 563138129 /nfs/dbraw/zinc/13/81/29/563138129.db2.gz BBXLNMHPPGLPDM-UHFFFAOYSA-N 1 2 427.508 1.273 1 0 IDAFLO CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)Nc2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947121 563151367 /nfs/dbraw/zinc/15/13/67/563151367.db2.gz WFTYNTKFLHFPAO-IGMJJTELSA-N 1 2 436.896 1.328 3 0 IDAFLO CNc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000073138398 563168721 /nfs/dbraw/zinc/16/87/21/563168721.db2.gz FUMVKPPEEZKCEA-UHFFFAOYSA-N 1 2 446.462 1.863 1 0 IDAFLO Nc1nn(CC(=O)N2CC[NH+](CCO)CC2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000096934520 563199314 /nfs/dbraw/zinc/19/93/14/563199314.db2.gz UMYUNOZSCFNZKV-UHFFFAOYSA-N 1 2 448.449 1.836 1 0 IDAFLO O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH+]c[nH]1 ZINC000004827717 562943661 /nfs/dbraw/zinc/94/36/61/562943661.db2.gz LRPLQYNOKKKROO-MOPGFXCFSA-N 1 2 433.553 1.463 1 0 IDAFLO O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]c[nH+]1 ZINC000004827717 562943662 /nfs/dbraw/zinc/94/36/62/562943662.db2.gz LRPLQYNOKKKROO-MOPGFXCFSA-N 1 2 433.553 1.463 1 0 IDAFLO CN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000008680471 562961549 /nfs/dbraw/zinc/96/15/49/562961549.db2.gz XEERWURTYJPWSU-UHFFFAOYSA-N 1 2 432.531 1.056 3 0 IDAFLO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2cn3ccccc3[nH+]2)c1OC ZINC000012301304 562981042 /nfs/dbraw/zinc/98/10/42/562981042.db2.gz WXXGSCQGASBEKQ-GOSISDBHSA-N 1 2 437.500 1.358 3 0 IDAFLO CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CCS(=O)(=O)C1 ZINC000014947818 563015474 /nfs/dbraw/zinc/01/54/74/563015474.db2.gz SCNYUSHJIIGMAU-OALUTQOASA-N 1 2 433.505 1.206 1 0 IDAFLO CCCn1nnn(CC[NH+]2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c1=O ZINC000026379285 563031338 /nfs/dbraw/zinc/03/13/38/563031338.db2.gz BVFMVFMRQYRCKQ-UHFFFAOYSA-N 1 2 444.536 1.301 1 0 IDAFLO CN(CCNS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)c1[nH+]c2ccccc2n1C ZINC000027766426 563047116 /nfs/dbraw/zinc/04/71/16/563047116.db2.gz BLZHJRLHFQMUCM-UHFFFAOYSA-N 1 2 437.547 1.360 1 0 IDAFLO O=C(c1ccccc1)N1CC[NH+](C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000040564807 563104693 /nfs/dbraw/zinc/10/46/93/563104693.db2.gz KXVZZRJBUAWXEI-QFIPXVFZSA-N 1 2 427.455 1.902 1 0 IDAFLO Nc1ccc(C(=O)N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040564830 563104776 /nfs/dbraw/zinc/10/47/76/563104776.db2.gz JKUOTKLNHNGECJ-QFIPXVFZSA-N 1 2 442.470 1.484 1 0 IDAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)[NH2+]CCOc2ccccc2/C=C/CNC1=O ZINC000040810757 563106933 /nfs/dbraw/zinc/10/69/33/563106933.db2.gz ZVFAGNKUXGGANI-OCFNDUIGSA-N 1 2 444.576 1.612 1 0 IDAFLO CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)N1CC[NH+](CCO)CC1 ZINC000045392086 563134137 /nfs/dbraw/zinc/13/41/37/563134137.db2.gz BOYUIYWAXWEOCT-UHFFFAOYSA-N 1 2 430.484 1.582 1 0 IDAFLO Cn1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2oc1=O ZINC000058052327 563143315 /nfs/dbraw/zinc/14/33/15/563143315.db2.gz UISNAMBSGHBSJM-UHFFFAOYSA-N 1 2 434.493 1.371 3 0 IDAFLO O=C1C(Cl)=C(N2CC[NH+](CCOCCO)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000064622687 563156596 /nfs/dbraw/zinc/15/65/96/563156596.db2.gz ANPYGAXKTCRRDY-UHFFFAOYSA-N 1 2 447.841 1.656 1 0 IDAFLO Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC[C@H](N3CC[NH2+]CC3)C2)nc1 ZINC000073273909 563171541 /nfs/dbraw/zinc/17/15/41/563171541.db2.gz DYBVVKGMMMWRHW-KRWDZBQOSA-N 1 2 433.582 1.107 1 0 IDAFLO CCOC(=O)[C@@H]1CCC[N@H+](Cc2cn(C[C@H](O)COC(=O)NCc3ccccc3)nn2)C1 ZINC000082155431 563173557 /nfs/dbraw/zinc/17/35/57/563173557.db2.gz DCLBPWJKRSTQQT-QUCCMNQESA-N 1 2 445.520 1.341 1 0 IDAFLO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cn(C[C@H](O)COC(=O)NCc3ccccc3)nn2)C1 ZINC000082155431 563173559 /nfs/dbraw/zinc/17/35/59/563173559.db2.gz DCLBPWJKRSTQQT-QUCCMNQESA-N 1 2 445.520 1.341 1 0 IDAFLO O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(Cl)nc(NCC[NH+]3CCOCC3)n2)C1 ZINC000036057956 527488191 /nfs/dbraw/zinc/48/81/91/527488191.db2.gz SHOBWEXDDFLJIT-LSDHHAIUSA-N 1 2 431.928 1.055 1 0 IDAFLO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cn3ccccc3[nH+]2)c1OC ZINC000012301301 562981039 /nfs/dbraw/zinc/98/10/39/562981039.db2.gz WXXGSCQGASBEKQ-SFHVURJKSA-N 1 2 437.500 1.358 3 0 IDAFLO Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1 ZINC000013560660 562994305 /nfs/dbraw/zinc/99/43/05/562994305.db2.gz STDKUMSDTHTDBM-UHFFFAOYSA-N 1 2 440.552 1.188 1 0 IDAFLO COc1cc(F)c(F)cc1C(=O)c1c[nH+]c(NC2CCN(S(C)(=O)=O)CC2)nc1N ZINC000014950278 563015689 /nfs/dbraw/zinc/01/56/89/563015689.db2.gz VPHNNRKBCWFFKK-UHFFFAOYSA-N 1 2 441.460 1.413 1 0 IDAFLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C[C@H](O)COc3ccccc3)CC2)cc1 ZINC000026734749 563036004 /nfs/dbraw/zinc/03/60/04/563036004.db2.gz PPZQGVVFRVQCOU-IBGZPJMESA-N 1 2 433.530 1.256 1 0 IDAFLO CCOc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029210885 563076638 /nfs/dbraw/zinc/07/66/38/563076638.db2.gz YBZPDDBNKAIVSE-KRWDZBQOSA-N 1 2 433.530 1.364 1 0 IDAFLO CCOc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029210885 563076639 /nfs/dbraw/zinc/07/66/39/563076639.db2.gz YBZPDDBNKAIVSE-KRWDZBQOSA-N 1 2 433.530 1.364 1 0 IDAFLO OC[C@H](O)COCn1nncc1Cn1ncc2c1nc[nH+]c2SCc1ccccc1 ZINC000031904956 563083775 /nfs/dbraw/zinc/08/37/75/563083775.db2.gz WHWAKZREZVVHIE-INIZCTEOSA-N 1 2 427.490 1.086 1 0 IDAFLO CCOC(=O)Cn1c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2oc1=O ZINC000036092302 563090977 /nfs/dbraw/zinc/09/09/77/563090977.db2.gz GFPGNSDHLHTUPW-UHFFFAOYSA-N 1 2 446.485 1.064 3 0 IDAFLO CCCS(=O)(=O)N1CC[NH+](C2(CNC(=O)c3c(N)cccc3Cl)CCC2)CC1 ZINC000095583047 563188195 /nfs/dbraw/zinc/18/81/95/563188195.db2.gz XBMPFDJVTGPKRJ-UHFFFAOYSA-N 1 2 428.986 1.932 1 0 IDAFLO CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCNc3[nH+]c4ccccc4n3CC2)cc1 ZINC000006143146 562946320 /nfs/dbraw/zinc/94/63/20/562946320.db2.gz QHENLGPANUIRFY-UHFFFAOYSA-N 1 2 435.531 1.524 1 0 IDAFLO NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCc1ccccc1 ZINC000013685263 563001137 /nfs/dbraw/zinc/00/11/37/563001137.db2.gz SNSCKCQNLPRLMF-VXKWHMMOSA-N 1 2 447.539 1.673 1 0 IDAFLO NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCc1ccccc1 ZINC000013685263 563001139 /nfs/dbraw/zinc/00/11/39/563001139.db2.gz SNSCKCQNLPRLMF-VXKWHMMOSA-N 1 2 447.539 1.673 1 0 IDAFLO Cn1cnc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1 ZINC000013859898 563012488 /nfs/dbraw/zinc/01/24/88/563012488.db2.gz NJOYBVVACVXAAZ-SFHVURJKSA-N 1 2 432.546 1.835 1 0 IDAFLO Cn1cnc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1 ZINC000013859898 563012489 /nfs/dbraw/zinc/01/24/89/563012489.db2.gz NJOYBVVACVXAAZ-SFHVURJKSA-N 1 2 432.546 1.835 1 0 IDAFLO O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1CCN(c2nccnc2Cl)CC1 ZINC000025982206 563027971 /nfs/dbraw/zinc/02/79/71/563027971.db2.gz LDSKIEVSPOEGTE-UHFFFAOYSA-N 1 2 435.937 1.877 1 0 IDAFLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C[C@@H](O)COc3ccccc3)CC2)cc1 ZINC000026734745 563036035 /nfs/dbraw/zinc/03/60/35/563036035.db2.gz PPZQGVVFRVQCOU-LJQANCHMSA-N 1 2 433.530 1.256 1 0 IDAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028642697 563060557 /nfs/dbraw/zinc/06/05/57/563060557.db2.gz KINBZTGMJRQTER-UHFFFAOYSA-N 1 2 442.903 1.454 1 0 IDAFLO CCCc1nn(C)c2c1nc(-c1cccc(S(=O)(=O)N3CC[NH+](C)CC3)c1)[nH]c2=O ZINC000033989578 563085225 /nfs/dbraw/zinc/08/52/25/563085225.db2.gz ACVFGSBBHAZPEB-UHFFFAOYSA-N 1 2 430.534 1.212 1 0 IDAFLO O=C(N[C@H]1c2ccccc2CC[C@H]1O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O ZINC000040956571 563114749 /nfs/dbraw/zinc/11/47/49/563114749.db2.gz CNYUCQIDCSCYGQ-YADHBBJMSA-N 1 2 436.512 1.741 1 0 IDAFLO Cc1[nH+]c(N)ccc1CNC(=O)CCN1c2ccccc2SC[C@@H]([NH2+]CC(=O)[O-])C1=O ZINC000043059106 563117466 /nfs/dbraw/zinc/11/74/66/563117466.db2.gz COVYNCWQXSDWGG-OAHLLOKOSA-N 1 2 443.529 1.160 1 0 IDAFLO OC[C@H]1O[C@@H](n2ncc3c2nc[nH+]c3SC/C=C/c2ccc(Cl)cc2)[C@H](O)[C@@H]1O ZINC000049125237 563138824 /nfs/dbraw/zinc/13/88/24/563138824.db2.gz RQJKVJLBVKCGSW-MFLIFQSLSA-N 1 2 434.905 1.897 1 0 IDAFLO O=C(CCN1C(=O)COc2ccccc21)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000059860170 563146835 /nfs/dbraw/zinc/14/68/35/563146835.db2.gz VSXOXQSXAGPNKA-UHFFFAOYSA-N 1 2 426.492 1.880 3 0 IDAFLO CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947110 563151351 /nfs/dbraw/zinc/15/13/51/563151351.db2.gz MTQYUCDWUSHDGZ-OIMFZILRSA-N 1 2 444.532 1.131 3 0 IDAFLO CCN(C[C@H]1[NH2+][C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(F)cc1 ZINC000061947104 563151360 /nfs/dbraw/zinc/15/13/60/563151360.db2.gz CNHSWBWDJFYBME-DXEZIKHYSA-N 1 2 434.468 1.204 3 0 IDAFLO CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)CC[NH+]1CCOCC1 ZINC000073223615 563170881 /nfs/dbraw/zinc/17/08/81/563170881.db2.gz CLGCYNQGBOFRIU-UHFFFAOYSA-N 1 2 438.868 1.817 1 0 IDAFLO O=C(CN1CC[NH+](Cc2ccccc2F)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 ZINC000084705081 563176712 /nfs/dbraw/zinc/17/67/12/563176712.db2.gz YXACNLVSQPZSAE-UHFFFAOYSA-N 1 2 436.491 1.555 1 0 IDAFLO C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(S(C)(=O)=O)cc3)c3c2nc[nH+]c3N)C1 ZINC000095577981 563186623 /nfs/dbraw/zinc/18/66/23/563186623.db2.gz QHKLHJDJTVHTPJ-CQSZACIVSA-N 1 2 426.502 1.829 1 0 IDAFLO O=S1(=O)C[C@H]([NH+]2CCSCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 ZINC000096020838 563195059 /nfs/dbraw/zinc/19/50/59/563195059.db2.gz CXHOITHMRXWVRA-QGZVFWFLSA-N 1 2 427.983 1.543 3 0 IDAFLO COc1ccc(CNC(=O)N2C[C@@H]([NH+]3CCN(c4ccccc4F)CC3)[C@@H](O)C2)cc1 ZINC000096913763 563197965 /nfs/dbraw/zinc/19/79/65/563197965.db2.gz JCVAWNBXRPZXEI-YADHBBJMSA-N 1 2 428.508 1.911 1 0 IDAFLO COc1cc2c[nH+]cc(Cc3nc4c([nH]3)n(C[C@@H](C)CO)c(=O)n(C)c4=O)c2cc1OC ZINC000011687479 562979055 /nfs/dbraw/zinc/97/90/55/562979055.db2.gz FXTNPBNNHYRPKE-GFCCVEGCSA-N 1 2 439.472 1.208 1 0 IDAFLO COC(=O)Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000012971942 562983647 /nfs/dbraw/zinc/98/36/47/562983647.db2.gz QQAZKLRSVSHFBH-UHFFFAOYSA-N 1 2 432.498 1.557 3 0 IDAFLO O=C1c2cscc2S(=O)(=O)N1CCCC[NH+]1CCN(c2nccnc2Cl)CC1 ZINC000025986460 563028064 /nfs/dbraw/zinc/02/80/64/563028064.db2.gz XUZIVQZWLVBRGU-UHFFFAOYSA-N 1 2 441.966 1.938 1 0 IDAFLO Nc1ccc(C(=O)N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040564828 563104773 /nfs/dbraw/zinc/10/47/73/563104773.db2.gz JKUOTKLNHNGECJ-JOCHJYFZSA-N 1 2 442.470 1.484 1 0 IDAFLO COc1cc2c(cc1OS(N)(=O)=O)CC[N@H+](Cc1cc(OC)c(OC)c(OC)c1)C2 ZINC000043205038 563119558 /nfs/dbraw/zinc/11/95/58/563119558.db2.gz UCKGKYGVMDYOAQ-UHFFFAOYSA-N 1 2 438.502 1.862 1 0 IDAFLO COc1cc2c(cc1OS(N)(=O)=O)CC[N@@H+](Cc1cc(OC)c(OC)c(OC)c1)C2 ZINC000043205038 563119559 /nfs/dbraw/zinc/11/95/59/563119559.db2.gz UCKGKYGVMDYOAQ-UHFFFAOYSA-N 1 2 438.502 1.862 1 0 IDAFLO OC[C@H]1O[C@H](n2ncc3c2nc[nH+]c3SC/C=C/C=C/c2ccccc2)[C@H](O)[C@@H]1O ZINC000048999510 563135174 /nfs/dbraw/zinc/13/51/74/563135174.db2.gz PZSOPPHANQGWKD-LBOQHBEZSA-N 1 2 426.498 1.800 1 0 IDAFLO OC[C@H]1O[C@@H](n2ncc3c2nc[nH+]c3SC/C=C/C=C/c2ccccc2)[C@H](O)[C@@H]1O ZINC000048999512 563135176 /nfs/dbraw/zinc/13/51/76/563135176.db2.gz PZSOPPHANQGWKD-RZHRYYLLSA-N 1 2 426.498 1.800 1 0 IDAFLO COc1ccc(/C=C/CSc2[nH+]cnc3c2cnn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000049124881 563138854 /nfs/dbraw/zinc/13/88/54/563138854.db2.gz MOYRXWLXGXLDGF-IILNEGGASA-N 1 2 430.486 1.252 1 0 IDAFLO CCN(C[C@H]1[NH2+][C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)NC(C)C ZINC000061947125 563151386 /nfs/dbraw/zinc/15/13/86/563151386.db2.gz AJYCWKJKOGTUIM-OIMFZILRSA-N 1 2 444.532 1.131 3 0 IDAFLO CSCc1nc2ccccc2n1-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000073141303 563168989 /nfs/dbraw/zinc/16/89/89/563168989.db2.gz YXRYALAGVAKETH-UHFFFAOYSA-N 1 2 427.534 1.747 1 0 IDAFLO O=S1(=O)C[C@@H]([NH+]2CCSCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1 ZINC000096020837 563195034 /nfs/dbraw/zinc/19/50/34/563195034.db2.gz CXHOITHMRXWVRA-KRWDZBQOSA-N 1 2 427.983 1.543 3 0 IDAFLO OC[C@H](O)COCn1cc(Cn2ncc3c2nc[nH+]c3SCc2ccccc2)nn1 ZINC000031904955 563083784 /nfs/dbraw/zinc/08/37/84/563083784.db2.gz GRWMWZSGWDZHSZ-INIZCTEOSA-N 1 2 427.490 1.086 1 0 IDAFLO O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036389466 563095041 /nfs/dbraw/zinc/09/50/41/563095041.db2.gz NEHWLBHGBSLZND-UHFFFAOYSA-N 1 2 448.483 1.736 3 0 IDAFLO COc1ccccc1/C=C/CSc1[nH+]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048998198 563134994 /nfs/dbraw/zinc/13/49/94/563134994.db2.gz GZUAWMPYYADFFT-PPVRKVCKSA-N 1 2 430.486 1.252 1 0 IDAFLO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 ZINC000084689256 563176092 /nfs/dbraw/zinc/17/60/92/563176092.db2.gz NRNSAJIMLLQHIT-QPJJXVBHSA-N 1 2 444.539 1.929 1 0 IDAFLO O=C(CN1CC[NH+](Cc2ccc(F)cc2)CC1)Nc1ccc2c(c1)CCc1n[nH]c(=O)n1-2 ZINC000084728317 563178298 /nfs/dbraw/zinc/17/82/98/563178298.db2.gz YVSHWWZXHLKKDO-UHFFFAOYSA-N 1 2 436.491 1.555 1 0 IDAFLO COc1ccc(CNC(=O)N2C[C@@H](O)[C@@H]([NH+]3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000096913760 563197949 /nfs/dbraw/zinc/19/79/49/563197949.db2.gz JCVAWNBXRPZXEI-FCHUYYIVSA-N 1 2 428.508 1.911 1 0 IDAFLO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCCc1c[nH+]c[nH]1 ZINC000008556579 562949609 /nfs/dbraw/zinc/94/96/09/562949609.db2.gz KCFRTYKHQMPLIS-UHFFFAOYSA-N 1 2 443.529 1.571 1 0 IDAFLO Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCCc1c[nH]c[nH+]1 ZINC000008556579 562949610 /nfs/dbraw/zinc/94/96/10/562949610.db2.gz KCFRTYKHQMPLIS-UHFFFAOYSA-N 1 2 443.529 1.571 1 0 IDAFLO O=C1[C@@H](NS(=O)(=O)c2nc3cc(Cl)ccc3[nH]2)CCN1CCNc1cc[nH+]cc1 ZINC000025984457 563028048 /nfs/dbraw/zinc/02/80/48/563028048.db2.gz AUVLFHMTQKVMQW-HNNXBMFYSA-N 1 2 434.909 1.603 1 0 IDAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c(C2CCCCC2)[nH]1)NC(=O)[C@@H]1CCC(=O)C1 ZINC000028640695 563060178 /nfs/dbraw/zinc/06/01/78/563060178.db2.gz WDSXKLORUSKPMN-MNEFBYGVSA-N 1 2 443.548 1.330 1 0 IDAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)[nH+]1)NC(=O)[C@@H]1CCC(=O)C1 ZINC000028640695 563060179 /nfs/dbraw/zinc/06/01/79/563060179.db2.gz WDSXKLORUSKPMN-MNEFBYGVSA-N 1 2 443.548 1.330 1 0 IDAFLO Cc1nc(C)c(CN2CCN(N3CC[NH+](Cc4nc(C)c(C)nc4C)CC3)CC2)nc1C ZINC000028713642 563063261 /nfs/dbraw/zinc/06/32/61/563063261.db2.gz JOMISGDOUQGUDV-UHFFFAOYSA-N 1 2 438.624 1.968 1 0 IDAFLO CC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NC[C@H]([NH3+])C(=O)c1ccccc1 ZINC000036382795 563094029 /nfs/dbraw/zinc/09/40/29/563094029.db2.gz CBBNLOCLXFHSML-STQMWFEESA-N 1 2 443.372 1.756 1 0 IDAFLO O=C1C(Cl)=C(N2CC[NH+](CCOCCO)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000064672453 563156690 /nfs/dbraw/zinc/15/66/90/563156690.db2.gz UMRAEDVMLPHSKY-UHFFFAOYSA-N 1 2 447.841 1.656 1 0 IDAFLO Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000073138395 563168707 /nfs/dbraw/zinc/16/87/07/563168707.db2.gz LRYSHDDWCVYSPV-UHFFFAOYSA-N 1 2 432.435 1.404 1 0 IDAFLO CCOC(=O)[C@H]1CCC[N@H+](Cc2cn(C[C@H](O)COC(=O)NCc3ccccc3)nn2)C1 ZINC000082155433 563173582 /nfs/dbraw/zinc/17/35/82/563173582.db2.gz DCLBPWJKRSTQQT-ICSRJNTNSA-N 1 2 445.520 1.341 1 0 IDAFLO CCOC(=O)[C@H]1CCC[N@@H+](Cc2cn(C[C@H](O)COC(=O)NCc3ccccc3)nn2)C1 ZINC000082155433 563173584 /nfs/dbraw/zinc/17/35/84/563173584.db2.gz DCLBPWJKRSTQQT-ICSRJNTNSA-N 1 2 445.520 1.341 1 0 IDAFLO CC(C)[N@@H+]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]21 ZINC000095593908 563190849 /nfs/dbraw/zinc/19/08/49/563190849.db2.gz FEJZSXFKTBNPQX-QGZVFWFLSA-N 1 2 428.464 1.519 1 0 IDAFLO CC(C)[N@H+]1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]21 ZINC000095593908 563190850 /nfs/dbraw/zinc/19/08/50/563190850.db2.gz FEJZSXFKTBNPQX-QGZVFWFLSA-N 1 2 428.464 1.519 1 0 IDAFLO NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000096909258 563197744 /nfs/dbraw/zinc/19/77/44/563197744.db2.gz YEEILQVFWQCOPU-PMACEKPBSA-N 1 2 435.484 1.460 1 0 IDAFLO NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000096909258 563197746 /nfs/dbraw/zinc/19/77/46/563197746.db2.gz YEEILQVFWQCOPU-PMACEKPBSA-N 1 2 435.484 1.460 1 0 IDAFLO 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563033104 /nfs/dbraw/zinc/03/31/04/563033104.db2.gz YEEILQVFWQCOPU-VQTJNVASSA-N 1 2 435.484 1.460 1 0 IDAFLO NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026508966 563033106 /nfs/dbraw/zinc/03/31/06/563033106.db2.gz YEEILQVFWQCOPU-VQTJNVASSA-N 1 2 435.484 1.460 1 0 IDAFLO CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3csc(C[NH+]4CCCC4)n3)[C@H]21 ZINC000027304902 563041225 /nfs/dbraw/zinc/04/12/25/563041225.db2.gz NQYHLMBEIZXPMN-HYVNUMGLSA-N 1 2 440.591 1.396 1 0 IDAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028642552 563060484 /nfs/dbraw/zinc/06/04/84/563060484.db2.gz GYYNBVIENAMYLL-UHFFFAOYSA-N 1 2 442.903 1.454 1 0 IDAFLO O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1[nH+]ccc2-n1cccn1 ZINC000034821152 563088077 /nfs/dbraw/zinc/08/80/77/563088077.db2.gz ALAIGYZVBQKMMK-UHFFFAOYSA-N 1 2 428.452 1.916 1 0 IDAFLO CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]C/C=C/CCNC1=O ZINC000036160629 563091478 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/nfs/dbraw/zinc/03/36/19/563033619.db2.gz RQNKISSEPZPZDA-FGTMMUONSA-N 1 2 448.545 1.449 1 0 IDAFLO CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1CCCC[NH2+]CCCCCNC1=O)[P@](=O)([O-])O ZINC000026575938 563033620 /nfs/dbraw/zinc/03/36/20/563033620.db2.gz RQNKISSEPZPZDA-FGTMMUONSA-N 1 2 448.545 1.449 1 0 IDAFLO Cc1[nH+]c[nH]c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000028564003 563057783 /nfs/dbraw/zinc/05/77/83/563057783.db2.gz RHTBQGNSMWIGIR-UHFFFAOYSA-N 1 2 429.502 1.447 1 0 IDAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3sccc3n(C(C)=O)c2=O)CC1 ZINC000029480131 563081003 /nfs/dbraw/zinc/08/10/03/563081003.db2.gz KNAAXTZLWGWYEP-UHFFFAOYSA-N 1 2 428.514 1.716 1 0 IDAFLO O=C1c2ccccc2C(=O)N1CC[NH+](CCN1C(=O)c2ccccc2C1=O)Cn1cccn1 ZINC000031820447 563083520 /nfs/dbraw/zinc/08/35/20/563083520.db2.gz VBZPIGSBLMEOLH-UHFFFAOYSA-N 1 2 443.463 1.735 1 0 IDAFLO COCCOc1nc2c(nc(NCC[NH+]3CCOCC3)n2Cc2ccccc2)c(N)n1 ZINC000034867437 563088367 /nfs/dbraw/zinc/08/83/67/563088367.db2.gz RMUHGDPYENOBFP-UHFFFAOYSA-N 1 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