smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C[NH+]=C(N2CC[NH+](C[C@H](O)Cn3c4ccccc4c4cc(Br)ccc43)CC2)S1 ZINC000002314889 552092340 /nfs/dbraw/zinc/09/23/40/552092340.db2.gz DIWHKVGYIDGIKS-SFHVURJKSA-N 2 2 501.494 4.417 50 0 KIAALP CC1(C)C[NH+]=C(N2CC[NH+](C[C@@H](O)Cn3c4ccccc4c4cc(Br)ccc43)CC2)S1 ZINC000002314890 552092392 /nfs/dbraw/zinc/09/23/92/552092392.db2.gz DIWHKVGYIDGIKS-GOSISDBHSA-N 2 2 501.494 4.417 50 0 KIAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000004787365 552482400 /nfs/dbraw/zinc/48/24/00/552482400.db2.gz FMKFPAZJTOSHQP-UHFFFAOYSA-N 2 2 579.145 4.080 50 0 KIAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000008397558 552997053 /nfs/dbraw/zinc/99/70/53/552997053.db2.gz QLWIGVGNMWHJGT-RNPORBBMSA-N 2 2 615.602 4.117 50 0 KIAALP OC(CN1CCN(c2cc[nH+]c3cc(I)ccc32)CC1)C[NH+]1CCN(c2cc[nH+]c3cc(I)ccc32)CC1 ZINC000008400964 553005713 /nfs/dbraw/zinc/00/57/13/553005713.db2.gz AMBKKMFBFUFQRU-UHFFFAOYSA-N 3 2 734.424 4.297 50 0 KIAALP Fc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CC[NH+](C5CCCCC5)CC4)s3)CC2)cc1 ZINC000008597329 553092457 /nfs/dbraw/zinc/09/24/57/553092457.db2.gz ZYJAQZPOSLBTPQ-UHFFFAOYSA-N 2 2 509.699 4.245 50 0 KIAALP COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCC[NH+]4CCN(c5ccccc5F)CC4)CC3)c(C)o2)cc1OC ZINC000008597428 553093029 /nfs/dbraw/zinc/09/30/29/553093029.db2.gz BUMLMOVXHGVFEQ-UHFFFAOYSA-N 2 2 579.717 4.347 50 0 KIAALP C[N@@H+](CCC[NH2+]Cc1cccn1-c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1)C1CCCCC1 ZINC000009265754 553229868 /nfs/dbraw/zinc/22/98/68/553229868.db2.gz SZHYMLFZFHJZIG-UHFFFAOYSA-N 3 2 507.752 4.395 50 0 KIAALP C[N@H+](CCC[NH2+]Cc1cccn1-c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1)C1CCCCC1 ZINC000009265754 553229867 /nfs/dbraw/zinc/22/98/67/553229867.db2.gz SZHYMLFZFHJZIG-UHFFFAOYSA-N 3 2 507.752 4.395 50 0 KIAALP COCc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)o1 ZINC000011840922 553343429 /nfs/dbraw/zinc/34/34/29/553343429.db2.gz VAYZXLGNLHJNML-UHFFFAOYSA-N 2 2 528.653 4.443 50 0 KIAALP COCc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)o1 ZINC000011840922 553343427 /nfs/dbraw/zinc/34/34/27/553343427.db2.gz VAYZXLGNLHJNML-UHFFFAOYSA-N 2 2 528.653 4.443 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011870962 553348279 /nfs/dbraw/zinc/34/82/79/553348279.db2.gz VSKZSJIDKMTVAK-YADHBBJMSA-N 2 2 507.626 4.012 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011870962 553348278 /nfs/dbraw/zinc/34/82/78/553348278.db2.gz VSKZSJIDKMTVAK-YADHBBJMSA-N 2 2 507.626 4.012 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011870962 553348276 /nfs/dbraw/zinc/34/82/76/553348276.db2.gz VSKZSJIDKMTVAK-YADHBBJMSA-N 2 2 507.626 4.012 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000011870962 553348275 /nfs/dbraw/zinc/34/82/75/553348275.db2.gz VSKZSJIDKMTVAK-YADHBBJMSA-N 2 2 507.626 4.012 50 0 KIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cc(C)c(OC)cc2C)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000011912921 553349149 /nfs/dbraw/zinc/34/91/49/553349149.db2.gz JPTPUPYUKWCHSN-AZGAKELHSA-N 2 2 509.691 4.287 50 0 KIAALP COC(=O)CC[C@H]1C[N@H+](Cc2cc(C)c(OC)cc2C)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000011912921 553349148 /nfs/dbraw/zinc/34/91/48/553349148.db2.gz JPTPUPYUKWCHSN-AZGAKELHSA-N 2 2 509.691 4.287 50 0 KIAALP C[NH+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@H+]2Cc2ccccc2C(F)(F)F)CC1 ZINC000012027170 553350156 /nfs/dbraw/zinc/35/01/56/553350156.db2.gz YNSNHPNPIYKATP-XXBNENTESA-N 2 2 517.621 4.481 50 0 KIAALP C[NH+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@@H+]2Cc2ccccc2C(F)(F)F)CC1 ZINC000012027170 553350155 /nfs/dbraw/zinc/35/01/55/553350155.db2.gz YNSNHPNPIYKATP-XXBNENTESA-N 2 2 517.621 4.481 50 0 KIAALP C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[NH+]2Cc2ccccc2C(F)(F)F)CC1 ZINC000012027170 553350152 /nfs/dbraw/zinc/35/01/52/553350152.db2.gz YNSNHPNPIYKATP-XXBNENTESA-N 2 2 517.621 4.481 50 0 KIAALP C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[NH+]2Cc2ccccc2C(F)(F)F)CC1 ZINC000012027170 553350150 /nfs/dbraw/zinc/35/01/50/553350150.db2.gz YNSNHPNPIYKATP-XXBNENTESA-N 2 2 517.621 4.481 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccccc3C(F)(F)F)C2)n1 ZINC000012048638 553350700 /nfs/dbraw/zinc/35/07/00/553350700.db2.gz OSHSMXVZSQHMAX-IRLDBZIGSA-N 2 2 507.626 4.012 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccccc3C(F)(F)F)C2)n1 ZINC000012048638 553350698 /nfs/dbraw/zinc/35/06/98/553350698.db2.gz OSHSMXVZSQHMAX-IRLDBZIGSA-N 2 2 507.626 4.012 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccccc3C(F)(F)F)C2)n1 ZINC000012048638 553350696 /nfs/dbraw/zinc/35/06/96/553350696.db2.gz OSHSMXVZSQHMAX-IRLDBZIGSA-N 2 2 507.626 4.012 50 0 KIAALP Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccccc3C(F)(F)F)C2)n1 ZINC000012048638 553350694 /nfs/dbraw/zinc/35/06/94/553350694.db2.gz OSHSMXVZSQHMAX-IRLDBZIGSA-N 2 2 507.626 4.012 50 0 KIAALP CC(C)[N@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)Cc2ccon2)C1 ZINC000012212987 553354269 /nfs/dbraw/zinc/35/42/69/553354269.db2.gz OGBVKQQOZZTPDW-SQJMNOBHSA-N 2 2 521.628 4.353 50 0 KIAALP CC(C)[N@@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N(C)Cc2ccon2)C1 ZINC000012212987 553354263 /nfs/dbraw/zinc/35/42/63/553354263.db2.gz OGBVKQQOZZTPDW-SQJMNOBHSA-N 2 2 521.628 4.353 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCCCC2)CC1 ZINC000012242702 553354614 /nfs/dbraw/zinc/35/46/14/553354614.db2.gz BPIDUYHPNVUISD-WUFINQPMSA-N 2 2 519.734 4.286 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCCCC2)CC1 ZINC000012242702 553354612 /nfs/dbraw/zinc/35/46/12/553354612.db2.gz BPIDUYHPNVUISD-WUFINQPMSA-N 2 2 519.734 4.286 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2CCCCCC2)CC1 ZINC000012726556 553420371 /nfs/dbraw/zinc/42/03/71/553420371.db2.gz RMMQUVFTKDWNDH-XTEPFMGCSA-N 2 2 519.734 4.286 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2CCCCCC2)CC1 ZINC000012726556 553420368 /nfs/dbraw/zinc/42/03/68/553420368.db2.gz RMMQUVFTKDWNDH-XTEPFMGCSA-N 2 2 519.734 4.286 50 0 KIAALP O=C(Nc1cccc(NC(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013464667 553459513 /nfs/dbraw/zinc/45/95/13/553459513.db2.gz ZLKXVSKGPMVJBI-UHFFFAOYSA-N 2 2 512.658 4.386 50 0 KIAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](CCc2ccccc2)C1 ZINC000014749634 553520326 /nfs/dbraw/zinc/52/03/26/553520326.db2.gz PJCRPTOHCSHFRO-FCHUYYIVSA-N 2 2 500.565 4.347 50 0 KIAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](CCc2ccccc2)C1 ZINC000014749634 553520324 /nfs/dbraw/zinc/52/03/24/553520324.db2.gz PJCRPTOHCSHFRO-FCHUYYIVSA-N 2 2 500.565 4.347 50 0 KIAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](CCc2ccccc2)C1 ZINC000014749634 553520323 /nfs/dbraw/zinc/52/03/23/553520323.db2.gz PJCRPTOHCSHFRO-FCHUYYIVSA-N 2 2 500.565 4.347 50 0 KIAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](CCc2ccccc2)C1 ZINC000014749634 553520321 /nfs/dbraw/zinc/52/03/21/553520321.db2.gz PJCRPTOHCSHFRO-FCHUYYIVSA-N 2 2 500.565 4.347 50 0 KIAALP Cc1cc(C(=O)N2CC[NH+](CCOc3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)CC2)n(C)n1 ZINC000014962222 553522567 /nfs/dbraw/zinc/52/25/67/553522567.db2.gz YROCNPGENKKYMU-UHFFFAOYSA-N 2 2 515.702 4.020 50 0 KIAALP Cc1nonc1C(=O)N1CC[NH+](CCOc2ccc(C[N@@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000014978852 553523250 /nfs/dbraw/zinc/52/32/50/553523250.db2.gz ZFXYNXHSCHNJNY-UHFFFAOYSA-N 2 2 505.644 4.062 50 0 KIAALP Cc1nonc1C(=O)N1CC[NH+](CCOc2ccc(C[N@H+](C)Cc3cc4ccccc4s3)cc2)CC1 ZINC000014978852 553523245 /nfs/dbraw/zinc/52/32/45/553523245.db2.gz ZFXYNXHSCHNJNY-UHFFFAOYSA-N 2 2 505.644 4.062 50 0 KIAALP Cc1cc(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4cc5ccccc5s4)cc3)CC2)n(C)n1 ZINC000014983047 553523502 /nfs/dbraw/zinc/52/35/02/553523502.db2.gz HCBDSOBJJUMJPU-UHFFFAOYSA-N 2 2 517.699 4.412 50 0 KIAALP Cc1cc(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4cc5ccccc5s4)cc3)CC2)n(C)n1 ZINC000014983047 553523497 /nfs/dbraw/zinc/52/34/97/553523497.db2.gz HCBDSOBJJUMJPU-UHFFFAOYSA-N 2 2 517.699 4.412 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2CCC(C)CC2)CC1 ZINC000014983647 553523653 /nfs/dbraw/zinc/52/36/53/553523653.db2.gz RXWMKAPKEDKNTM-XTEPFMGCSA-N 2 2 519.734 4.142 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)N2CCC(C)CC2)CC1 ZINC000014983647 553523649 /nfs/dbraw/zinc/52/36/49/553523649.db2.gz RXWMKAPKEDKNTM-XTEPFMGCSA-N 2 2 519.734 4.142 50 0 KIAALP COc1cc2[nH+]c(N(C)C)c(CN(CC[NH+](C)C)C(=O)CCc3ccc(C)cc3)cc2c(OC)c1OC ZINC000014990432 553523895 /nfs/dbraw/zinc/52/38/95/553523895.db2.gz UGCBQBLCCWVJCM-UHFFFAOYSA-N 2 2 508.663 4.158 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)N2CCC(C)CC2)CC1 ZINC000015003278 553525009 /nfs/dbraw/zinc/52/50/09/553525009.db2.gz RONSBIAMENGMPU-WUFINQPMSA-N 2 2 519.734 4.142 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)N2CCC(C)CC2)CC1 ZINC000015003278 553525008 /nfs/dbraw/zinc/52/50/08/553525008.db2.gz RONSBIAMENGMPU-WUFINQPMSA-N 2 2 519.734 4.142 50 0 KIAALP O=C(c1cncs1)N1CC[NH+](CCOc2ccc(C[NH+]3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000015008526 553525428 /nfs/dbraw/zinc/52/54/28/553525428.db2.gz VBQRKGOKOSBVLS-UHFFFAOYSA-N 2 2 504.700 4.435 50 0 KIAALP CC[N@@H+](CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1)c1cccc(C)c1 ZINC000020136249 553593783 /nfs/dbraw/zinc/59/37/83/553593783.db2.gz FHJZMNFIWWNMLG-UHFFFAOYSA-N 2 2 530.717 4.355 50 0 KIAALP CC[N@H+](CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1)c1cccc(C)c1 ZINC000020136249 553593782 /nfs/dbraw/zinc/59/37/82/553593782.db2.gz FHJZMNFIWWNMLG-UHFFFAOYSA-N 2 2 530.717 4.355 50 0 KIAALP Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc12 ZINC000020183216 553604957 /nfs/dbraw/zinc/60/49/57/553604957.db2.gz KJJYRDQKTBWBIN-UHFFFAOYSA-N 2 2 522.694 4.018 50 0 KIAALP O=C(CCCCC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020508669 553668430 /nfs/dbraw/zinc/66/84/30/553668430.db2.gz ZHJUYVRFDZTBKU-KAVGSWPWSA-N 2 2 514.714 4.262 50 0 KIAALP Cn1c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2[nH+]c1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000020518574 553668773 /nfs/dbraw/zinc/66/87/73/553668773.db2.gz LTNFIBWFPKYJKK-UHFFFAOYSA-N 2 2 510.063 4.392 50 0 KIAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3ccccc3Cl)CC2)CC1 ZINC000020599396 553677221 /nfs/dbraw/zinc/67/72/21/553677221.db2.gz VZQNJRXUDHPTNS-AHWVRZQESA-N 2 2 528.166 4.099 50 0 KIAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3ccccc3Cl)CC2)CC1 ZINC000020599396 553677219 /nfs/dbraw/zinc/67/72/19/553677219.db2.gz VZQNJRXUDHPTNS-AHWVRZQESA-N 2 2 528.166 4.099 50 0 KIAALP CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3ccccc3Cl)CC2)CC1 ZINC000020599396 553677218 /nfs/dbraw/zinc/67/72/18/553677218.db2.gz VZQNJRXUDHPTNS-AHWVRZQESA-N 2 2 528.166 4.099 50 0 KIAALP CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3ccccc3Cl)CC2)CC1 ZINC000020599396 553677214 /nfs/dbraw/zinc/67/72/14/553677214.db2.gz VZQNJRXUDHPTNS-AHWVRZQESA-N 2 2 528.166 4.099 50 0 KIAALP CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)CC1 ZINC000021163003 553709153 /nfs/dbraw/zinc/70/91/53/553709153.db2.gz KLZVJZXXSUMNOO-UHFFFAOYSA-N 2 2 516.734 4.143 50 0 KIAALP Fc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CC[NH+](Cc5ccccc5)CC4)s3)CC2)cc1 ZINC000021531640 553710459 /nfs/dbraw/zinc/71/04/59/553710459.db2.gz KNVWVVULQBUGMC-UHFFFAOYSA-N 2 2 517.678 4.112 50 0 KIAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000023338662 553774423 /nfs/dbraw/zinc/77/44/23/553774423.db2.gz WNMFIQZWUDVRJS-UHFFFAOYSA-N 2 2 530.694 4.252 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000023338662 553774421 /nfs/dbraw/zinc/77/44/21/553774421.db2.gz WNMFIQZWUDVRJS-UHFFFAOYSA-N 2 2 530.694 4.252 50 0 KIAALP COCCNC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023339195 553774446 /nfs/dbraw/zinc/77/44/46/553774446.db2.gz MMQVEMHYXBTREG-RPLLCQBOSA-N 2 2 532.651 4.261 50 0 KIAALP COCCNC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000023339195 553774444 /nfs/dbraw/zinc/77/44/44/553774444.db2.gz MMQVEMHYXBTREG-RPLLCQBOSA-N 2 2 532.651 4.261 50 0 KIAALP COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCC[NH+]4CCN(c5cccc(Cl)c5)CC4)CC3)c(C)o2)cc1OC ZINC000029749156 553851100 /nfs/dbraw/zinc/85/11/00/553851100.db2.gz PGADSIZNNHASKL-UHFFFAOYSA-N 2 2 582.145 4.471 50 0 KIAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc12 ZINC000033356817 553944834 /nfs/dbraw/zinc/94/48/34/553944834.db2.gz PNWULVWEJYJZBP-UHFFFAOYSA-N 2 2 546.691 4.330 50 0 KIAALP COCC[NH+]1CCN(C(=O)c2ccc(C)nc2C2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000034725935 553996794 /nfs/dbraw/zinc/99/67/94/553996794.db2.gz RMFWNKMFBUQZHI-UHFFFAOYSA-N 2 2 504.597 4.193 50 0 KIAALP COCC[NH+]1CCN(C(=O)c2ccc(C)nc2C2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)CC1 ZINC000034730233 553997408 /nfs/dbraw/zinc/99/74/08/553997408.db2.gz NYHOIVHFNDOPDQ-UHFFFAOYSA-N 2 2 504.597 4.193 50 0 KIAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3ccc(F)c(F)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836448 554020422 /nfs/dbraw/zinc/02/04/22/554020422.db2.gz LWBOCMWURTXDRH-UHFFFAOYSA-N 2 2 501.597 4.389 50 0 KIAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3ccc(F)c(F)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836448 554020418 /nfs/dbraw/zinc/02/04/18/554020418.db2.gz LWBOCMWURTXDRH-UHFFFAOYSA-N 2 2 501.597 4.389 50 0 KIAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027854 554141130 /nfs/dbraw/zinc/14/11/30/554141130.db2.gz ZJMJEQDCGWKFEZ-UFHPHHKVSA-N 2 2 502.703 4.438 50 0 KIAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027855 554141090 /nfs/dbraw/zinc/14/10/90/554141090.db2.gz ZJMJEQDCGWKFEZ-RBJSKKJNSA-N 2 2 502.703 4.438 50 0 KIAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027856 554141226 /nfs/dbraw/zinc/14/12/26/554141226.db2.gz ZJMJEQDCGWKFEZ-YWEHKCAJSA-N 2 2 502.703 4.438 50 0 KIAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027857 554141243 /nfs/dbraw/zinc/14/12/43/554141243.db2.gz ZJMJEQDCGWKFEZ-CUBQBAPOSA-N 2 2 502.703 4.438 50 0 KIAALP CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)[nH+]1 ZINC000036038507 554146834 /nfs/dbraw/zinc/14/68/34/554146834.db2.gz DHZSQUKRSFAZHI-UHFFFAOYSA-N 2 2 534.705 4.185 50 0 KIAALP COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)NCC[NH+](C)C)c3)n2)cc1OC ZINC000036053855 554158644 /nfs/dbraw/zinc/15/86/44/554158644.db2.gz ZSBGDNNKDDYCOL-UHFFFAOYSA-N 2 2 523.703 4.065 50 0 KIAALP Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)[nH+]1 ZINC000036059191 554160437 /nfs/dbraw/zinc/16/04/37/554160437.db2.gz BNAIKWHLTXRCQT-UHFFFAOYSA-N 2 2 525.122 4.349 50 0 KIAALP Cc1[nH+]c(SCc2cccc(C(=O)NCC[NH+](C)C)c2)nc(N2CCN(c3ccccc3F)CC2)c1C ZINC000036064106 554162899 /nfs/dbraw/zinc/16/28/99/554162899.db2.gz KXJKTBRKPSZZQJ-UHFFFAOYSA-N 2 2 522.694 4.143 50 0 KIAALP COCCC[NH+](Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3)C[C@H](O)c1ccccc1 ZINC000036155980 554198826 /nfs/dbraw/zinc/19/88/26/554198826.db2.gz HDZRPCBVGWIDMK-DEOSSOPVSA-N 2 2 518.683 4.115 50 0 KIAALP COCCC[NH+](Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3)C[C@H](O)c1ccccc1 ZINC000036155980 554198823 /nfs/dbraw/zinc/19/88/23/554198823.db2.gz HDZRPCBVGWIDMK-DEOSSOPVSA-N 2 2 518.683 4.115 50 0 KIAALP COCCC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3)C[C@H](O)c1ccccc1 ZINC000036155980 554198820 /nfs/dbraw/zinc/19/88/20/554198820.db2.gz HDZRPCBVGWIDMK-DEOSSOPVSA-N 2 2 518.683 4.115 50 0 KIAALP COCCC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3)C[C@H](O)c1ccccc1 ZINC000036155980 554198818 /nfs/dbraw/zinc/19/88/18/554198818.db2.gz HDZRPCBVGWIDMK-DEOSSOPVSA-N 2 2 518.683 4.115 50 0 KIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036256938 554210875 /nfs/dbraw/zinc/21/08/75/554210875.db2.gz NZBSVQLXLNPCKV-PXDATVDWSA-N 2 2 533.555 4.146 50 0 KIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036256938 554210872 /nfs/dbraw/zinc/21/08/72/554210872.db2.gz NZBSVQLXLNPCKV-PXDATVDWSA-N 2 2 533.555 4.146 50 0 KIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036256942 554210835 /nfs/dbraw/zinc/21/08/35/554210835.db2.gz NZBSVQLXLNPCKV-SQJMNOBHSA-N 2 2 533.555 4.146 50 0 KIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036256942 554210833 /nfs/dbraw/zinc/21/08/33/554210833.db2.gz NZBSVQLXLNPCKV-SQJMNOBHSA-N 2 2 533.555 4.146 50 0 KIAALP Cc1ccc(N2CC[NH+](CCc3[nH+]c4cc(NS(=O)(=O)c5ccc(F)cc5)ccc4n3C)CC2)cc1 ZINC000038696607 554275458 /nfs/dbraw/zinc/27/54/58/554275458.db2.gz CAIKCPDUBXJVLV-UHFFFAOYSA-N 2 2 507.635 4.186 50 0 KIAALP [NH3+][C@H](Cc1ccccc1)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@H]([NH3+])Cc4ccccc4)cc(=O)c-3c2O)cc1 ZINC000053319129 554335853 /nfs/dbraw/zinc/33/58/53/554335853.db2.gz RXLFEWISUXVFFT-KAYWLYCHSA-N 2 2 564.594 4.116 50 0 KIAALP COc1cccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CC[NH+](C5CCCCC5)CC4)s3)CC2)c1 ZINC000063584643 554510092 /nfs/dbraw/zinc/51/00/92/554510092.db2.gz PVJKWGDUWJCHEU-UHFFFAOYSA-N 2 2 521.735 4.114 50 0 KIAALP Fc1ccccc1N1CC[NH+](Cc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)CC1 ZINC000063584645 554510035 /nfs/dbraw/zinc/51/00/35/554510035.db2.gz RTCGJTNVMCURLW-UHFFFAOYSA-N 2 2 509.699 4.245 50 0 KIAALP O=C1c2ccccc2C(=O)N1C[NH+]1CCC(CCCC2CC[NH+](CN3C(=O)c4ccccc4C3=O)CC2)CC1 ZINC000063607890 554510192 /nfs/dbraw/zinc/51/01/92/554510192.db2.gz OMFFGPOWRKDUJU-UHFFFAOYSA-N 2 2 528.653 4.088 50 0 KIAALP C[N@@H+](Cc1cccs1)Cc1cccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1 ZINC000091998092 553695258 /nfs/dbraw/zinc/69/52/58/553695258.db2.gz VSRTUVSDRRMHNY-UHFFFAOYSA-N 2 2 520.120 4.419 50 0 KIAALP C[N@H+](Cc1cccs1)Cc1cccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1 ZINC000091998092 553695255 /nfs/dbraw/zinc/69/52/55/553695255.db2.gz VSRTUVSDRRMHNY-UHFFFAOYSA-N 2 2 520.120 4.419 50 0 KIAALP Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[NH+]1CCN(c3cc(N4CCCC4)[nH+]c(N4CCCC4)n3)CC1)O2 ZINC000095551773 553704385 /nfs/dbraw/zinc/70/43/85/553704385.db2.gz KPZQRBACZSLMPH-SSEXGKCCSA-N 2 2 520.722 4.214 50 0 in-vitro KIAALP COc1ccc(CCN(C)c2cc(C)[nH+]c(SCc3cccc(C(=O)N4CC[NH+](C)CC4)c3)n2)cc1OC ZINC000096279952 553736476 /nfs/dbraw/zinc/73/64/76/553736476.db2.gz DYUJZXRKNYRZBC-UHFFFAOYSA-N 2 2 535.714 4.161 50 0 KIAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1)C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000097944142 553768816 /nfs/dbraw/zinc/76/88/16/553768816.db2.gz OVUMCCIXOATTDQ-WMPKNSHKSA-N 2 2 615.602 4.117 50 0 KIAALP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1)C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000097944143 553768779 /nfs/dbraw/zinc/76/87/79/553768779.db2.gz OVUMCCIXOATTDQ-CLJLJLNGSA-N 2 2 615.602 4.117 50 0 KIAALP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1)C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000097944144 553768827 /nfs/dbraw/zinc/76/88/27/553768827.db2.gz OVUMCCIXOATTDQ-UIOOFZCWSA-N 2 2 615.602 4.117 50 0 KIAALP Cc1nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)nc(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1C ZINC000097956096 553836049 /nfs/dbraw/zinc/83/60/49/553836049.db2.gz SWKRCXWAIAFDLC-YRNVUSSQSA-N 2 2 586.806 4.283 50 0 KIAALP CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3ccccc3Cl)nc3ccccc32)CC1 ZINC000098009848 554071667 /nfs/dbraw/zinc/07/16/67/554071667.db2.gz SJSVVOQIOUWPQM-UHFFFAOYSA-N 2 2 551.135 4.033 50 0 KIAALP [NH3+]CCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)[nH+]c(NCC3CCCCC3)n2)cc1 ZINC000098043807 554128752 /nfs/dbraw/zinc/12/87/52/554128752.db2.gz MOVYITHKOHMLHC-UHFFFAOYSA-N 2 2 594.736 4.009 50 0 in-vitro KIAALP [NH3+]CCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000098052868 554176419 /nfs/dbraw/zinc/17/64/19/554176419.db2.gz ITIXDWVDFFXNEG-JHOUSYSJSA-N 2 2 869.660 4.408 50 0 investigational KIAALP O=C(NC1CCC(CC2CCC(NC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000100021274 554182031 /nfs/dbraw/zinc/18/20/31/554182031.db2.gz MFZFHMUKPPIBJE-UHFFFAOYSA-N 2 2 588.801 4.348 50 0 KIAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000100563513 554419176 /nfs/dbraw/zinc/41/91/76/554419176.db2.gz ATYNKLRTKVOPHY-MEKGRNQZSA-N 2 2 643.656 4.108 50 0 KIAALP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000100563516 554419221 /nfs/dbraw/zinc/41/92/21/554419221.db2.gz ATYNKLRTKVOPHY-ROJLCIKYSA-N 2 2 643.656 4.108 50 0 KIAALP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000100563519 554419144 /nfs/dbraw/zinc/41/91/44/554419144.db2.gz ATYNKLRTKVOPHY-ACHIHNKUSA-N 2 2 643.656 4.108 50 0 KIAALP Cc1cccc(N2CC[NH+](CCNC(=O)CCC(=O)Nc3ccc4[nH+]c(N5CCCCC5)cc(C)c4c3)CC2)c1 ZINC000101192451 554670877 /nfs/dbraw/zinc/67/08/77/554670877.db2.gz VVQOKDLLHDUSEH-UHFFFAOYSA-N 2 2 542.728 4.499 50 0 KIAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000101192452 554670833 /nfs/dbraw/zinc/67/08/33/554670833.db2.gz UXWFJTSFGDIKGJ-UHFFFAOYSA-N 2 2 542.728 4.186 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NCCc2cccc(F)c2)CC1 ZINC000101345673 554737328 /nfs/dbraw/zinc/73/73/28/554737328.db2.gz XOFOYNHAYYJQKB-MFMCTBQISA-N 2 2 559.730 4.381 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)NCCc2cccc(F)c2)CC1 ZINC000101345673 554737324 /nfs/dbraw/zinc/73/73/24/554737324.db2.gz XOFOYNHAYYJQKB-MFMCTBQISA-N 2 2 559.730 4.381 50 0 KIAALP CCOCCCNC(=O)CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101345851 554737423 /nfs/dbraw/zinc/73/74/23/554737423.db2.gz GKFPSZRTAQOYDX-LBNVMWSVSA-N 2 2 561.693 4.436 50 0 KIAALP CCOCCCNC(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101345851 554737420 /nfs/dbraw/zinc/73/74/20/554737420.db2.gz GKFPSZRTAQOYDX-LBNVMWSVSA-N 2 2 561.693 4.436 50 0 KIAALP O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)NCCC[NH+]1CCOCC1 ZINC000101627329 554811291 /nfs/dbraw/zinc/81/12/91/554811291.db2.gz BPGZSWCXZXVAQQ-BHBYDHKZSA-N 2 2 586.196 4.111 50 0 KIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)c(O)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101737622 554833876 /nfs/dbraw/zinc/83/38/76/554833876.db2.gz WESTZFDPJBBKTM-XUZZJYLKSA-N 2 2 535.607 4.386 50 0 KIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c(O)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101737622 554833874 /nfs/dbraw/zinc/83/38/74/554833874.db2.gz WESTZFDPJBBKTM-XUZZJYLKSA-N 2 2 535.607 4.386 50 0 KIAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000101749082 1064276740 /nfs/dbraw/zinc/27/67/40/1064276740.db2.gz SJSAOKQCMFQEHS-LJAQVGFWSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000101749082 1064276728 /nfs/dbraw/zinc/27/67/28/1064276728.db2.gz SJSAOKQCMFQEHS-LJAQVGFWSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000101749086 1064276879 /nfs/dbraw/zinc/27/68/79/1064276879.db2.gz SJSAOKQCMFQEHS-GDLZYMKVSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000101749086 1064276876 /nfs/dbraw/zinc/27/68/76/1064276876.db2.gz SJSAOKQCMFQEHS-GDLZYMKVSA-N 2 2 544.671 4.040 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)[NH+](Cc3ccc(-c4cccc(Cl)c4)o3)C2)nn1 ZINC000101783405 554838444 /nfs/dbraw/zinc/83/84/44/554838444.db2.gz HGNLFJHSFSJCJZ-GUVPDLCXSA-N 2 2 581.117 4.174 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)[NH+](Cc3ccc(-c4cccc(Cl)c4)o3)C2)nn1 ZINC000101783405 554838440 /nfs/dbraw/zinc/83/84/40/554838440.db2.gz HGNLFJHSFSJCJZ-GUVPDLCXSA-N 2 2 581.117 4.174 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@@H+](Cc3ccc(-c4cccc(Cl)c4)o3)C2)nn1 ZINC000101783405 554838436 /nfs/dbraw/zinc/83/84/36/554838436.db2.gz HGNLFJHSFSJCJZ-GUVPDLCXSA-N 2 2 581.117 4.174 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@H+](Cc3ccc(-c4cccc(Cl)c4)o3)C2)nn1 ZINC000101783405 554838432 /nfs/dbraw/zinc/83/84/32/554838432.db2.gz HGNLFJHSFSJCJZ-GUVPDLCXSA-N 2 2 581.117 4.174 50 0 KIAALP O=C(CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCSCC1 ZINC000101796213 554839218 /nfs/dbraw/zinc/83/92/18/554839218.db2.gz QSSWYQVZSKBGNH-WNCULLNHSA-N 2 2 561.718 4.469 50 0 KIAALP O=C(CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCSCC1 ZINC000101796213 554839215 /nfs/dbraw/zinc/83/92/15/554839215.db2.gz QSSWYQVZSKBGNH-WNCULLNHSA-N 2 2 561.718 4.469 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N(C)Cc2ccon2)CC1 ZINC000101916103 554850167 /nfs/dbraw/zinc/85/01/67/554850167.db2.gz PWLGXQPSLANKGR-XTEPFMGCSA-N 2 2 531.701 4.135 50 0 KIAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N(C)Cc2ccon2)CC1 ZINC000101916103 554850164 /nfs/dbraw/zinc/85/01/64/554850164.db2.gz PWLGXQPSLANKGR-XTEPFMGCSA-N 2 2 531.701 4.135 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)[NH+](Cc3ccc(-c4ccccc4Cl)o3)C2)nn1 ZINC000102112470 554882940 /nfs/dbraw/zinc/88/29/40/554882940.db2.gz CBFMVAYEGLUPLM-XMODGQSNSA-N 2 2 581.117 4.174 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)[NH+](Cc3ccc(-c4ccccc4Cl)o3)C2)nn1 ZINC000102112470 554882938 /nfs/dbraw/zinc/88/29/38/554882938.db2.gz CBFMVAYEGLUPLM-XMODGQSNSA-N 2 2 581.117 4.174 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@@H+](Cc3ccc(-c4ccccc4Cl)o3)C2)nn1 ZINC000102112470 554882935 /nfs/dbraw/zinc/88/29/35/554882935.db2.gz CBFMVAYEGLUPLM-XMODGQSNSA-N 2 2 581.117 4.174 50 0 KIAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@H+](Cc3ccc(-c4ccccc4Cl)o3)C2)nn1 ZINC000102112470 554882933 /nfs/dbraw/zinc/88/29/33/554882933.db2.gz CBFMVAYEGLUPLM-XMODGQSNSA-N 2 2 581.117 4.174 50 0 KIAALP O=C(CC[C@H]1C[N@@H+](CC(c2ccccc2)c2ccccc2)CC[C@H]1N1CCOCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000102214646 554897974 /nfs/dbraw/zinc/89/79/74/554897974.db2.gz FHFJSQFFTXIARQ-CQTOTRCISA-N 2 2 567.778 4.365 50 0 KIAALP O=C(CC[C@H]1C[N@H+](CC(c2ccccc2)c2ccccc2)CC[C@H]1N1CCOCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000102214646 554897972 /nfs/dbraw/zinc/89/79/72/554897972.db2.gz FHFJSQFFTXIARQ-CQTOTRCISA-N 2 2 567.778 4.365 50 0 KIAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102227954 554899753 /nfs/dbraw/zinc/89/97/53/554899753.db2.gz OPEPVQPRWHJRPE-LEWJYISDSA-N 2 2 546.590 4.322 50 0 KIAALP COc1ccc(C[N@H+]2C[C@H](C(=O)NCCc3c[nH+]c[nH]3)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102227954 554899751 /nfs/dbraw/zinc/89/97/51/554899751.db2.gz OPEPVQPRWHJRPE-LEWJYISDSA-N 2 2 546.590 4.322 50 0 KIAALP O[C@@H](COc1ccc(C2(c3ccc(OC[C@H](O)C[NH+]4CCOCC4)cc3)c3ccccc3-c3ccccc32)cc1)C[NH+]1CCOCC1 ZINC000102415365 554924918 /nfs/dbraw/zinc/92/49/18/554924918.db2.gz SMXZJHQHUXFNON-ROJLCIKYSA-N 2 2 636.789 4.194 50 0 KIAALP O[C@@H](COc1ccc(C2(c3ccc(OC[C@@H](O)C[NH+]4CCOCC4)cc3)c3ccccc3-c3ccccc32)cc1)C[NH+]1CCOCC1 ZINC000102415369 554924883 /nfs/dbraw/zinc/92/48/83/554924883.db2.gz SMXZJHQHUXFNON-MEKGRNQZSA-N 2 2 636.789 4.194 50 0 KIAALP O[C@H](COc1ccc(C2(c3ccc(OC[C@@H](O)C[NH+]4CCOCC4)cc3)c3ccccc3-c3ccccc32)cc1)C[NH+]1CCOCC1 ZINC000102415373 554924831 /nfs/dbraw/zinc/92/48/31/554924831.db2.gz SMXZJHQHUXFNON-ACHIHNKUSA-N 2 2 636.789 4.194 50 0 KIAALP COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](C5CC[NH+](Cc6ccccc6)CC5)CC4)c3C2=O)cc1OC ZINC000102545424 554959052 /nfs/dbraw/zinc/95/90/52/554959052.db2.gz KESVKQQMWQLBEQ-UHFFFAOYSA-N 2 2 554.691 4.287 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102621670 554987028 /nfs/dbraw/zinc/98/70/28/554987028.db2.gz NJMAGDXFWMQUBB-YTTGMZPUSA-N 2 2 552.675 4.230 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102621674 554987119 /nfs/dbraw/zinc/98/71/19/554987119.db2.gz NJMAGDXFWMQUBB-JGCGQSQUSA-N 2 2 552.675 4.230 50 0 KIAALP O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCSCC1 ZINC000102631973 554989520 /nfs/dbraw/zinc/98/95/20/554989520.db2.gz HZPNUTODWSTSEF-RPLLCQBOSA-N 2 2 561.718 4.469 50 0 KIAALP O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCSCC1 ZINC000102631973 554989519 /nfs/dbraw/zinc/98/95/19/554989519.db2.gz HZPNUTODWSTSEF-RPLLCQBOSA-N 2 2 561.718 4.469 50 0 KIAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102645310 554991921 /nfs/dbraw/zinc/99/19/21/554991921.db2.gz XTFCPCPLJVMIRD-AJTFRIOCSA-N 2 2 559.176 4.332 50 0 KIAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102645313 554991942 /nfs/dbraw/zinc/99/19/42/554991942.db2.gz XTFCPCPLJVMIRD-WXVAWEFUSA-N 2 2 559.176 4.332 50 0 KIAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102645315 554991936 /nfs/dbraw/zinc/99/19/36/554991936.db2.gz XTFCPCPLJVMIRD-AMGIVPHBSA-N 2 2 559.176 4.332 50 0 KIAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102645319 554991970 /nfs/dbraw/zinc/99/19/70/554991970.db2.gz XTFCPCPLJVMIRD-CUNXSJBXSA-N 2 2 559.176 4.332 50 0 KIAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000102649850 554995332 /nfs/dbraw/zinc/99/53/32/554995332.db2.gz JQMCKLADFBBLLS-SUYBVONHSA-N 2 2 527.709 4.294 50 0 KIAALP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000102649850 554995328 /nfs/dbraw/zinc/99/53/28/554995328.db2.gz JQMCKLADFBBLLS-SUYBVONHSA-N 2 2 527.709 4.294 50 0 KIAALP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCC([NH+]4CCC(O)CC4)CC3)[N@@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000102664337 1064289038 /nfs/dbraw/zinc/28/90/38/1064289038.db2.gz KEBDHTMQZFYWMD-CUBQBAPOSA-N 2 2 545.696 4.156 50 0 KIAALP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCC([NH+]4CCC(O)CC4)CC3)[N@H+](Cc3c(F)cccc3F)C2)cc1 ZINC000102664337 1064289019 /nfs/dbraw/zinc/28/90/19/1064289019.db2.gz KEBDHTMQZFYWMD-CUBQBAPOSA-N 2 2 545.696 4.156 50 0 KIAALP Cc1ccc(-c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2)cc1 ZINC000102698239 1064288006 /nfs/dbraw/zinc/28/80/06/1064288006.db2.gz HQHRNJLTMYDKTH-PMERELPUSA-N 2 2 540.708 4.209 50 0 KIAALP Cc1ccc(-c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2)cc1 ZINC000102698239 1064287995 /nfs/dbraw/zinc/28/79/95/1064287995.db2.gz HQHRNJLTMYDKTH-PMERELPUSA-N 2 2 540.708 4.209 50 0 KIAALP Cc1ccc(-c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2)cc1 ZINC000102698240 1064287549 /nfs/dbraw/zinc/28/75/49/1064287549.db2.gz HQHRNJLTMYDKTH-SSEXGKCCSA-N 2 2 540.708 4.209 50 0 KIAALP Cc1ccc(-c2ccc(C(=O)N3CC[NH+](CCOc4cccc(C[N@H+](C)C[C@H]5CCC(=O)N5)c4)CC3)cc2)cc1 ZINC000102698240 1064287544 /nfs/dbraw/zinc/28/75/44/1064287544.db2.gz HQHRNJLTMYDKTH-SSEXGKCCSA-N 2 2 540.708 4.209 50 0 KIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(O)c(OC)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102698356 555012164 /nfs/dbraw/zinc/01/21/64/555012164.db2.gz LTBQDCWPRILMTG-XUZZJYLKSA-N 2 2 535.607 4.386 50 0 KIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(O)c(OC)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102698356 555012162 /nfs/dbraw/zinc/01/21/62/555012162.db2.gz LTBQDCWPRILMTG-XUZZJYLKSA-N 2 2 535.607 4.386 50 0 KIAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000102703522 1064288734 /nfs/dbraw/zinc/28/87/34/1064288734.db2.gz BMCCCWLRCHMIHU-LJAQVGFWSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000102703522 1064288727 /nfs/dbraw/zinc/28/87/27/1064288727.db2.gz BMCCCWLRCHMIHU-LJAQVGFWSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000102703525 1064288570 /nfs/dbraw/zinc/28/85/70/1064288570.db2.gz BMCCCWLRCHMIHU-GDLZYMKVSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000102703525 1064288554 /nfs/dbraw/zinc/28/85/54/1064288554.db2.gz BMCCCWLRCHMIHU-GDLZYMKVSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000102705784 1064288787 /nfs/dbraw/zinc/28/87/87/1064288787.db2.gz WGVVALOVVYUEGZ-LJAQVGFWSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000102705784 1064288779 /nfs/dbraw/zinc/28/87/79/1064288779.db2.gz WGVVALOVVYUEGZ-LJAQVGFWSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000102705785 1064287435 /nfs/dbraw/zinc/28/74/35/1064287435.db2.gz WGVVALOVVYUEGZ-GDLZYMKVSA-N 2 2 544.671 4.040 50 0 KIAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(-c4cccc(F)c4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000102705785 1064287426 /nfs/dbraw/zinc/28/74/26/1064287426.db2.gz WGVVALOVVYUEGZ-GDLZYMKVSA-N 2 2 544.671 4.040 50 0 KIAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH]c[nH+]2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000102796314 555071717 /nfs/dbraw/zinc/07/17/17/555071717.db2.gz RYEQJOHRBYELFF-WUFINQPMSA-N 2 2 521.665 4.487 50 0 KIAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH]c[nH+]2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000102796314 555071714 /nfs/dbraw/zinc/07/17/14/555071714.db2.gz RYEQJOHRBYELFF-WUFINQPMSA-N 2 2 521.665 4.487 50 0 KIAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH+]c[nH]2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000102796314 555071713 /nfs/dbraw/zinc/07/17/13/555071713.db2.gz RYEQJOHRBYELFF-WUFINQPMSA-N 2 2 521.665 4.487 50 0 KIAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCCc2c[nH+]c[nH]2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000102796314 555071710 /nfs/dbraw/zinc/07/17/10/555071710.db2.gz RYEQJOHRBYELFF-WUFINQPMSA-N 2 2 521.665 4.487 50 0 KIAALP Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)[nH+]1 ZINC000103034314 555221844 /nfs/dbraw/zinc/22/18/44/555221844.db2.gz DFBKZGBUPVTWRM-UHFFFAOYSA-N 2 2 537.133 4.445 50 0 KIAALP COCCC[NH+](Cc1nc(=O)c2c3c(sc2[nH]1)C[N@H+](Cc1ccccc1)CC3)C[C@@H](O)c1ccccc1 ZINC000104986458 571388735 /nfs/dbraw/zinc/38/87/35/571388735.db2.gz HDZRPCBVGWIDMK-XMMPIXPASA-N 2 2 518.683 4.115 50 0 KIAALP COCCC[NH+](Cc1nc(=O)c2c3c(sc2[nH]1)C[N@@H+](Cc1ccccc1)CC3)C[C@@H](O)c1ccccc1 ZINC000104986458 571388734 /nfs/dbraw/zinc/38/87/34/571388734.db2.gz HDZRPCBVGWIDMK-XMMPIXPASA-N 2 2 518.683 4.115 50 0 KIAALP COCCC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3)C[C@@H](O)c1ccccc1 ZINC000104986458 571388733 /nfs/dbraw/zinc/38/87/33/571388733.db2.gz HDZRPCBVGWIDMK-XMMPIXPASA-N 2 2 518.683 4.115 50 0 KIAALP COCCC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)C[NH+](Cc1ccccc1)CC3)C[C@@H](O)c1ccccc1 ZINC000104986458 571388732 /nfs/dbraw/zinc/38/87/32/571388732.db2.gz HDZRPCBVGWIDMK-XMMPIXPASA-N 2 2 518.683 4.115 50 0 KIAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000105000655 571388984 /nfs/dbraw/zinc/38/89/84/571388984.db2.gz NZBSVQLXLNPCKV-OFVILXPXSA-N 2 2 533.555 4.146 50 0 KIAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000105000655 571388982 /nfs/dbraw/zinc/38/89/82/571388982.db2.gz NZBSVQLXLNPCKV-OFVILXPXSA-N 2 2 533.555 4.146 50 0 KIAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000245328357 572234748 /nfs/dbraw/zinc/23/47/48/572234748.db2.gz NZBSVQLXLNPCKV-BWKNWUBXSA-N 2 2 533.555 4.146 50 0 KIAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000245328357 572234743 /nfs/dbraw/zinc/23/47/43/572234743.db2.gz NZBSVQLXLNPCKV-BWKNWUBXSA-N 2 2 533.555 4.146 50 0 KIAALP CCCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3Cc3ccc(OC)cc3)CC2)CC1 ZINC000248265783 572257537 /nfs/dbraw/zinc/25/75/37/572257537.db2.gz XUXOWYPDBJQLIO-UHFFFAOYSA-N 2 2 503.691 4.250 50 0 KIAALP CC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3cccc(Br)c3)CC2)CC1 ZINC000249687733 572258665 /nfs/dbraw/zinc/25/86/65/572258665.db2.gz HQIGBLNYWAXDBQ-UHFFFAOYSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1 ZINC000249689210 572258675 /nfs/dbraw/zinc/25/86/75/572258675.db2.gz JHKVVRHHVHMDNJ-UHFFFAOYSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000249691548 572258778 /nfs/dbraw/zinc/25/87/78/572258778.db2.gz LPARGYUMHBVJPL-FQEVSTJZSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000249691548 572258776 /nfs/dbraw/zinc/25/87/76/572258776.db2.gz LPARGYUMHBVJPL-FQEVSTJZSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000249691549 572258671 /nfs/dbraw/zinc/25/86/71/572258671.db2.gz LPARGYUMHBVJPL-HXUWFJFHSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000249691549 572258670 /nfs/dbraw/zinc/25/86/70/572258670.db2.gz LPARGYUMHBVJPL-HXUWFJFHSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000249695617 572258892 /nfs/dbraw/zinc/25/88/92/572258892.db2.gz RHZFOBSXBLXCSF-FQEVSTJZSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000249695617 572258891 /nfs/dbraw/zinc/25/88/91/572258891.db2.gz RHZFOBSXBLXCSF-FQEVSTJZSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000249695618 572258864 /nfs/dbraw/zinc/25/88/64/572258864.db2.gz RHZFOBSXBLXCSF-HXUWFJFHSA-N 2 2 510.480 4.164 50 0 KIAALP CC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000249695618 572258863 /nfs/dbraw/zinc/25/88/63/572258863.db2.gz RHZFOBSXBLXCSF-HXUWFJFHSA-N 2 2 510.480 4.164 50 0 KIAALP CCCCN(C)C(=O)CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000299755223 572134095 /nfs/dbraw/zinc/13/40/95/572134095.db2.gz BQSQWCPHHAVNQZ-RRPNLBNLSA-N 2 2 507.723 4.142 50 0 KIAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(O)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299765483 572135656 /nfs/dbraw/zinc/13/56/56/572135656.db2.gz BHTVIZDSSKOLJE-SQJMNOBHSA-N 2 2 505.581 4.377 50 0 KIAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(O)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299765483 572135655 /nfs/dbraw/zinc/13/56/55/572135655.db2.gz BHTVIZDSSKOLJE-SQJMNOBHSA-N 2 2 505.581 4.377 50 0 KIAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCCC[N@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788152 572137469 /nfs/dbraw/zinc/13/74/69/572137469.db2.gz QKRDIAJMXJPBCP-HKBQPEDESA-N 3 2 529.729 4.264 50 0 KIAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCCC[N@@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788152 572137466 /nfs/dbraw/zinc/13/74/66/572137466.db2.gz QKRDIAJMXJPBCP-HKBQPEDESA-N 3 2 529.729 4.264 50 0 KIAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788152 572137464 /nfs/dbraw/zinc/13/74/64/572137464.db2.gz QKRDIAJMXJPBCP-HKBQPEDESA-N 3 2 529.729 4.264 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788152 572137461 /nfs/dbraw/zinc/13/74/61/572137461.db2.gz QKRDIAJMXJPBCP-HKBQPEDESA-N 3 2 529.729 4.264 50 0 KIAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCCC[N@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788158 572137365 /nfs/dbraw/zinc/13/73/65/572137365.db2.gz QKRDIAJMXJPBCP-WJOKGBTCSA-N 3 2 529.729 4.264 50 0 KIAALP C[NH+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCCC[N@@H+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788158 572137363 /nfs/dbraw/zinc/13/73/63/572137363.db2.gz QKRDIAJMXJPBCP-WJOKGBTCSA-N 3 2 529.729 4.264 50 0 KIAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788158 572137359 /nfs/dbraw/zinc/13/73/59/572137359.db2.gz QKRDIAJMXJPBCP-WJOKGBTCSA-N 3 2 529.729 4.264 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299788158 572137356 /nfs/dbraw/zinc/13/73/56/572137356.db2.gz QKRDIAJMXJPBCP-WJOKGBTCSA-N 3 2 529.729 4.264 50 0 KIAALP CCOc1cc(C[N@H+]2CC[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)ccc1OC ZINC000299795061 572137321 /nfs/dbraw/zinc/13/73/21/572137321.db2.gz MCNLATGAGRBMJU-LOSJGSFVSA-N 2 2 525.690 4.068 50 0 KIAALP CCOc1cc(C[N@@H+]2CC[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)ccc1OC ZINC000299795061 572137317 /nfs/dbraw/zinc/13/73/17/572137317.db2.gz MCNLATGAGRBMJU-LOSJGSFVSA-N 2 2 525.690 4.068 50 0 KIAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299795088 572137432 /nfs/dbraw/zinc/13/74/32/572137432.db2.gz JRCRSQSBVSXRIG-UHFFFAOYSA-N 2 2 548.684 4.391 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299795088 572137428 /nfs/dbraw/zinc/13/74/28/572137428.db2.gz JRCRSQSBVSXRIG-UHFFFAOYSA-N 2 2 548.684 4.391 50 0 KIAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299795914 572137252 /nfs/dbraw/zinc/13/72/52/572137252.db2.gz MKRSAWADCHIXSU-UHFFFAOYSA-N 2 2 548.684 4.391 50 0 KIAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000299795914 572137250 /nfs/dbraw/zinc/13/72/50/572137250.db2.gz MKRSAWADCHIXSU-UHFFFAOYSA-N 2 2 548.684 4.391 50 0 KIAALP