smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC[N@@H+](C)CC(=O)Nc2c3c([nH+]c4ccccc42)N(Cc2ccccc2)CC3)cc1OC ZINC000000758877 551541600 /nfs/dbraw/zinc/54/16/00/551541600.db2.gz XSYNINCFVITLDN-UHFFFAOYSA-N 2 2 510.638 4.928 50 0 KJAALP COc1ccc(CC[N@H+](C)CC(=O)Nc2c3c([nH+]c4ccccc42)N(Cc2ccccc2)CC3)cc1OC ZINC000000758877 551541596 /nfs/dbraw/zinc/54/15/96/551541596.db2.gz XSYNINCFVITLDN-UHFFFAOYSA-N 2 2 510.638 4.928 50 0 KJAALP CC1(C)[C@@H]2CC[C@@]1(C)C[N@@H+](C[C@@H](O)COc1ccc(OC[C@H](O)C[NH+]3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2 ZINC000000823429 551544682 /nfs/dbraw/zinc/54/46/82/551544682.db2.gz QGHVACNSTKVODF-HTNWHYAJSA-N 2 2 528.778 4.682 50 0 KJAALP CC1(C)[C@@H]2CC[C@@]1(C)C[N@H+](C[C@@H](O)COc1ccc(OC[C@H](O)C[NH+]3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2 ZINC000000823429 551544679 /nfs/dbraw/zinc/54/46/79/551544679.db2.gz QGHVACNSTKVODF-HTNWHYAJSA-N 2 2 528.778 4.682 50 0 KJAALP CC1(C)[C@@H]2CC[C@@]1(C)C[NH+](C[C@@H](O)COc1ccc(OC[C@H](O)C[N@H+]3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2 ZINC000000823429 551544677 /nfs/dbraw/zinc/54/46/77/551544677.db2.gz QGHVACNSTKVODF-HTNWHYAJSA-N 2 2 528.778 4.682 50 0 KJAALP CC1(C)[C@@H]2CC[C@@]1(C)C[NH+](C[C@@H](O)COc1ccc(OC[C@H](O)C[N@@H+]3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2 ZINC000000823429 551544674 /nfs/dbraw/zinc/54/46/74/551544674.db2.gz QGHVACNSTKVODF-HTNWHYAJSA-N 2 2 528.778 4.682 50 0 KJAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670393 552410949 /nfs/dbraw/zinc/41/09/49/552410949.db2.gz YPJWLQPFPZALAO-MUUNZHRXSA-N 2 2 560.526 4.647 50 0 KJAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000003670394 552410868 /nfs/dbraw/zinc/41/08/68/552410868.db2.gz YPJWLQPFPZALAO-NDEPHWFRSA-N 2 2 560.526 4.647 50 0 KJAALP O=C(CCC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1)N1CCN(c2cc[nH+]c3cc(Cl)ccc32)CC1 ZINC000008400985 553005837 /nfs/dbraw/zinc/00/58/37/553005837.db2.gz GAKQZNAEBWMDRH-UHFFFAOYSA-N 2 2 577.516 4.867 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000008597683 553093804 /nfs/dbraw/zinc/09/38/04/553093804.db2.gz RCYJPGALURMVCZ-UHFFFAOYSA-N 2 2 554.110 4.983 50 0 KJAALP COc1cc(-c2ccc(NC(=O)C[NH+]3CCC(C)CC3)c(OC)c2)ccc1NC(=O)C[NH+]1CCC(C)CC1 ZINC000008623046 553103404 /nfs/dbraw/zinc/10/34/04/553103404.db2.gz IFTVHBUALUVCIO-UHFFFAOYSA-N 2 2 522.690 4.712 50 0 KJAALP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008682846 553112517 /nfs/dbraw/zinc/11/25/17/553112517.db2.gz RNQFIRFPRISHQG-UHFFFAOYSA-N 2 2 574.438 4.696 50 0 KJAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[N@H+]3CCc4ccccc4C3)cc12 ZINC000009776890 553306252 /nfs/dbraw/zinc/30/62/52/553306252.db2.gz GSGIRWFBSCQFRC-UHFFFAOYSA-N 2 2 513.686 4.817 50 0 KJAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)cc12 ZINC000009776890 553306248 /nfs/dbraw/zinc/30/62/48/553306248.db2.gz GSGIRWFBSCQFRC-UHFFFAOYSA-N 2 2 513.686 4.817 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000011785347 553342627 /nfs/dbraw/zinc/34/26/27/553342627.db2.gz YCXYHKUIPGPNJK-WUFINQPMSA-N 2 2 504.719 4.501 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 ZINC000011785347 553342624 /nfs/dbraw/zinc/34/26/24/553342624.db2.gz YCXYHKUIPGPNJK-WUFINQPMSA-N 2 2 504.719 4.501 50 0 KJAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccnc3)CC2)cc1 ZINC000011910477 553348665 /nfs/dbraw/zinc/34/86/65/553348665.db2.gz PNZYCSVBZUKQLO-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccnc3)CC2)cc1 ZINC000011910477 553348662 /nfs/dbraw/zinc/34/86/62/553348662.db2.gz PNZYCSVBZUKQLO-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP O=C1c2cccc(N3CC[NH+](C4CC[NH+](CCc5ccccc5)CC4)CC3)c2C(=O)N1Cc1ccccc1Cl ZINC000011998242 553349949 /nfs/dbraw/zinc/34/99/49/553349949.db2.gz FUIUQIXQCNVVIH-UHFFFAOYSA-N 2 2 543.111 4.965 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2F)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012040050 553350488 /nfs/dbraw/zinc/35/04/88/553350488.db2.gz BJTZXDKSXWHIBX-SQJMNOBHSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2F)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012040050 553350487 /nfs/dbraw/zinc/35/04/87/553350487.db2.gz BJTZXDKSXWHIBX-SQJMNOBHSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(OC)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012132731 553351705 /nfs/dbraw/zinc/35/17/05/553351705.db2.gz UMTVKSCYFQQTIC-BKMJKUGQSA-N 2 2 519.608 4.680 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OC)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012132731 553351703 /nfs/dbraw/zinc/35/17/03/553351703.db2.gz UMTVKSCYFQQTIC-BKMJKUGQSA-N 2 2 519.608 4.680 50 0 KJAALP O=c1c(C[NH+]2CCC([N@H+]3CCc4ccccc4C3)CC2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3 ZINC000012161467 1066493692 /nfs/dbraw/zinc/49/36/92/1066493692.db2.gz AICUWNLTHVPMFL-UHFFFAOYSA-N 2 2 525.624 4.940 50 0 KJAALP O=c1c(C[NH+]2CCC([N@@H+]3CCc4ccccc4C3)CC2)cc2cc3c(cc2n1Cc1cccc(F)c1)OCO3 ZINC000012161467 1066493680 /nfs/dbraw/zinc/49/36/80/1066493680.db2.gz AICUWNLTHVPMFL-UHFFFAOYSA-N 2 2 525.624 4.940 50 0 KJAALP CC1(C)C[C@@H](C(=O)N2CC[NH+](CCOc3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1 ZINC000012217727 553354398 /nfs/dbraw/zinc/35/43/98/553354398.db2.gz VXZOUASWIWOVNN-PMERELPUSA-N 2 2 533.757 4.870 50 0 KJAALP CC1(C)C[C@H](C(=O)N2CC[NH+](CCOc3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1 ZINC000012217728 553354338 /nfs/dbraw/zinc/35/43/38/553354338.db2.gz VXZOUASWIWOVNN-SSEXGKCCSA-N 2 2 533.757 4.870 50 0 KJAALP COc1cc2[nH+]c(N(C)C)c(CN(CC[NH+](C)C)C(=O)c3cccc4c(C)c(C)[nH]c43)cc2c(OC)c1OC ZINC000012245192 553355059 /nfs/dbraw/zinc/35/50/59/553355059.db2.gz JIHCQXBQXNFKDZ-UHFFFAOYSA-N 2 2 533.673 4.629 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc3ccccc32)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012245427 553354988 /nfs/dbraw/zinc/35/49/88/553354988.db2.gz WFQNGBRCFASANC-XTEPFMGCSA-N 2 2 501.671 4.814 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc3ccccc32)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012245427 553354986 /nfs/dbraw/zinc/35/49/86/553354986.db2.gz WFQNGBRCFASANC-XTEPFMGCSA-N 2 2 501.671 4.814 50 0 KJAALP COC(=O)CC[C@H]1C[NH+](Cc2ccc(C(F)(F)F)cc2)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000012509403 553382374 /nfs/dbraw/zinc/38/23/74/553382374.db2.gz ZVEVYCJMOXUDPE-XUZZJYLKSA-N 2 2 520.592 4.925 50 0 KJAALP COC(=O)CC[C@H]1C[NH+](Cc2ccc(C(F)(F)F)cc2)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000012509403 553382373 /nfs/dbraw/zinc/38/23/73/553382373.db2.gz ZVEVYCJMOXUDPE-XUZZJYLKSA-N 2 2 520.592 4.925 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000012509403 553382371 /nfs/dbraw/zinc/38/23/71/553382371.db2.gz ZVEVYCJMOXUDPE-XUZZJYLKSA-N 2 2 520.592 4.925 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1 ZINC000012509403 553382369 /nfs/dbraw/zinc/38/23/69/553382369.db2.gz ZVEVYCJMOXUDPE-XUZZJYLKSA-N 2 2 520.592 4.925 50 0 KJAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741656 1067158658 /nfs/dbraw/zinc/15/86/58/1067158658.db2.gz DCOIKWMFPWURHD-PWUYWRBVSA-N 2 2 508.666 4.928 50 0 KJAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741656 1067158654 /nfs/dbraw/zinc/15/86/54/1067158654.db2.gz DCOIKWMFPWURHD-PWUYWRBVSA-N 2 2 508.666 4.928 50 0 KJAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741656 1067158649 /nfs/dbraw/zinc/15/86/49/1067158649.db2.gz DCOIKWMFPWURHD-PWUYWRBVSA-N 2 2 508.666 4.928 50 0 KJAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741656 1067158644 /nfs/dbraw/zinc/15/86/44/1067158644.db2.gz DCOIKWMFPWURHD-PWUYWRBVSA-N 2 2 508.666 4.928 50 0 KJAALP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014744430 1067158693 /nfs/dbraw/zinc/15/86/93/1067158693.db2.gz GADHZSMBCYWWCQ-RPLLCQBOSA-N 2 2 500.618 4.899 50 0 KJAALP O=C(NCCCn1cc[nH+]c1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014744430 1067158683 /nfs/dbraw/zinc/15/86/83/1067158683.db2.gz GADHZSMBCYWWCQ-RPLLCQBOSA-N 2 2 500.618 4.899 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(F)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014882851 553521106 /nfs/dbraw/zinc/52/11/06/553521106.db2.gz IXYMNMIIENRJQH-SQJMNOBHSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(F)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014882851 553521104 /nfs/dbraw/zinc/52/11/04/553521104.db2.gz IXYMNMIIENRJQH-SQJMNOBHSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2c(OC)ccc3ccccc32)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014884266 553521330 /nfs/dbraw/zinc/52/13/30/553521330.db2.gz FVHRMURXTWSHHB-RBJSKKJNSA-N 2 2 519.661 4.953 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2c(OC)ccc3ccccc32)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000014884266 553521328 /nfs/dbraw/zinc/52/13/28/553521328.db2.gz FVHRMURXTWSHHB-RBJSKKJNSA-N 2 2 519.661 4.953 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(C)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014888065 553521353 /nfs/dbraw/zinc/52/13/53/553521353.db2.gz BAVZFWOPJPUZLZ-JYFHCDHNSA-N 2 2 503.609 4.980 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C)cc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000014888065 553521351 /nfs/dbraw/zinc/52/13/51/553521351.db2.gz BAVZFWOPJPUZLZ-JYFHCDHNSA-N 2 2 503.609 4.980 50 0 KJAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1 ZINC000014961023 553522767 /nfs/dbraw/zinc/52/27/67/553522767.db2.gz WFKARISHGLKRKJ-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1 ZINC000014961023 553522765 /nfs/dbraw/zinc/52/27/65/553522765.db2.gz WFKARISHGLKRKJ-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP Cc1nc(C(=O)N2CC[NH+](CCOc3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)CC2)cs1 ZINC000014992198 553524195 /nfs/dbraw/zinc/52/41/95/553524195.db2.gz RFRHLADPYPPFFR-UHFFFAOYSA-N 2 2 518.727 4.743 50 0 KJAALP CCOC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3cc4cc(C)ccc4n(Cc4cccc(F)c4)c3=O)CC2)C1 ZINC000015000802 553524905 /nfs/dbraw/zinc/52/49/05/553524905.db2.gz GRJVQGJMVONKOH-XMMPIXPASA-N 2 2 519.661 4.737 50 0 KJAALP CCOC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3cc4cc(C)ccc4n(Cc4cccc(F)c4)c3=O)CC2)C1 ZINC000015000802 553524901 /nfs/dbraw/zinc/52/49/01/553524901.db2.gz GRJVQGJMVONKOH-XMMPIXPASA-N 2 2 519.661 4.737 50 0 KJAALP CCOC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3cc4cc(C)ccc4n(Cc4cccc(F)c4)c3=O)CC2)C1 ZINC000015000805 553525002 /nfs/dbraw/zinc/52/50/02/553525002.db2.gz GRJVQGJMVONKOH-DEOSSOPVSA-N 2 2 519.661 4.737 50 0 KJAALP CCOC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3cc4cc(C)ccc4n(Cc4cccc(F)c4)c3=O)CC2)C1 ZINC000015000805 553525001 /nfs/dbraw/zinc/52/50/01/553525001.db2.gz GRJVQGJMVONKOH-DEOSSOPVSA-N 2 2 519.661 4.737 50 0 KJAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cncs3)CC2)cc1 ZINC000015003571 553525232 /nfs/dbraw/zinc/52/52/32/553525232.db2.gz GWKUKDICSGPEQW-UHFFFAOYSA-N 2 2 506.697 4.827 50 0 KJAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3cncs3)CC2)cc1 ZINC000015003571 553525229 /nfs/dbraw/zinc/52/52/29/553525229.db2.gz GWKUKDICSGPEQW-UHFFFAOYSA-N 2 2 506.697 4.827 50 0 KJAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015005335 553525160 /nfs/dbraw/zinc/52/51/60/553525160.db2.gz DIXZQZQPLJWHMW-MUUNZHRXSA-N 2 2 530.713 4.595 50 0 KJAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015005335 553525156 /nfs/dbraw/zinc/52/51/56/553525156.db2.gz DIXZQZQPLJWHMW-MUUNZHRXSA-N 2 2 530.713 4.595 50 0 KJAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015005338 553525079 /nfs/dbraw/zinc/52/50/79/553525079.db2.gz DIXZQZQPLJWHMW-NDEPHWFRSA-N 2 2 530.713 4.595 50 0 KJAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015005338 553525077 /nfs/dbraw/zinc/52/50/77/553525077.db2.gz DIXZQZQPLJWHMW-NDEPHWFRSA-N 2 2 530.713 4.595 50 0 KJAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccccn3)CC2)cc1 ZINC000015005551 553525096 /nfs/dbraw/zinc/52/50/96/553525096.db2.gz ZHHKKWMVQQJKLG-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccccn3)CC2)cc1 ZINC000015005551 553525092 /nfs/dbraw/zinc/52/50/92/553525092.db2.gz ZHHKKWMVQQJKLG-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000015067739 553527355 /nfs/dbraw/zinc/52/73/55/553527355.db2.gz SVJGVIPIFAQVDK-LADGPHEKSA-N 2 2 519.608 4.680 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000015067739 553527352 /nfs/dbraw/zinc/52/73/52/553527352.db2.gz SVJGVIPIFAQVDK-LADGPHEKSA-N 2 2 519.608 4.680 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000015071173 553527318 /nfs/dbraw/zinc/52/73/18/553527318.db2.gz QEXMVKCKAWZELK-RPWUZVMVSA-N 2 2 507.622 4.613 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000015071173 553527316 /nfs/dbraw/zinc/52/73/16/553527316.db2.gz QEXMVKCKAWZELK-RPWUZVMVSA-N 2 2 507.622 4.613 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000015071173 553527313 /nfs/dbraw/zinc/52/73/13/553527313.db2.gz QEXMVKCKAWZELK-RPWUZVMVSA-N 2 2 507.622 4.613 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000015071173 553527311 /nfs/dbraw/zinc/52/73/11/553527311.db2.gz QEXMVKCKAWZELK-RPWUZVMVSA-N 2 2 507.622 4.613 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000015072524 553527251 /nfs/dbraw/zinc/52/72/51/553527251.db2.gz MAESTVCIVNORAK-WNCULLNHSA-N 2 2 515.620 4.639 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000015072524 553527249 /nfs/dbraw/zinc/52/72/49/553527249.db2.gz MAESTVCIVNORAK-WNCULLNHSA-N 2 2 515.620 4.639 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccccc3C(F)(F)F)C2)cc1 ZINC000015072897 553527336 /nfs/dbraw/zinc/52/73/36/553527336.db2.gz DLRSAAFQPMDAQZ-VWNXMTODSA-N 2 2 507.622 4.613 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccccc3C(F)(F)F)C2)cc1 ZINC000015072897 553527333 /nfs/dbraw/zinc/52/73/33/553527333.db2.gz DLRSAAFQPMDAQZ-VWNXMTODSA-N 2 2 507.622 4.613 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccccc3C(F)(F)F)C2)cc1 ZINC000015072897 553527331 /nfs/dbraw/zinc/52/73/31/553527331.db2.gz DLRSAAFQPMDAQZ-VWNXMTODSA-N 2 2 507.622 4.613 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccccc3C(F)(F)F)C2)cc1 ZINC000015072897 553527329 /nfs/dbraw/zinc/52/73/29/553527329.db2.gz DLRSAAFQPMDAQZ-VWNXMTODSA-N 2 2 507.622 4.613 50 0 KJAALP C[N@@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000020119147 553591037 /nfs/dbraw/zinc/59/10/37/553591037.db2.gz VFBBEUDXQLQPMT-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP C[N@H+](Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccs3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000020119147 553591032 /nfs/dbraw/zinc/59/10/32/553591032.db2.gz VFBBEUDXQLQPMT-UHFFFAOYSA-N 2 2 500.668 4.765 50 0 KJAALP Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020137964 553593899 /nfs/dbraw/zinc/59/38/99/553593899.db2.gz RCADLAJUIIWTGJ-UHFFFAOYSA-N 2 2 513.686 4.843 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(C(F)(F)F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020149069 553594576 /nfs/dbraw/zinc/59/45/76/553594576.db2.gz CCAONXZFFBNPSD-XUZZJYLKSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(C(F)(F)F)c2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1 ZINC000020149069 553594573 /nfs/dbraw/zinc/59/45/73/553594573.db2.gz CCAONXZFFBNPSD-XUZZJYLKSA-N 2 2 507.572 4.810 50 0 KJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000020183145 553604889 /nfs/dbraw/zinc/60/48/89/553604889.db2.gz WDQZCZGSXJORCA-UHFFFAOYSA-N 2 2 506.695 4.781 50 0 KJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc12 ZINC000020183149 553604856 /nfs/dbraw/zinc/60/48/56/553604856.db2.gz OOBKIOSZTBHRDL-UHFFFAOYSA-N 2 2 506.695 4.781 50 0 KJAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020183156 553604936 /nfs/dbraw/zinc/60/49/36/553604936.db2.gz FONBMAUVNMFGLF-UHFFFAOYSA-N 2 2 502.732 4.638 50 0 KJAALP Cc1cccc(C[NH+]2CCC(CNC(=S)Nc3ccc4[nH+]c(N5CCOCC5)cc(C)c4c3)CC2)c1 ZINC000020183209 553604841 /nfs/dbraw/zinc/60/48/41/553604841.db2.gz YVLVNNYDHVCLOJ-UHFFFAOYSA-N 2 2 503.716 4.887 50 0 KJAALP Cc1ccc(N2CC[NH+](CCc3[nH+]c4cc(NS(=O)(=O)c5ccc(Cl)cc5)ccc4n3C)CC2)cc1 ZINC000020533426 553670708 /nfs/dbraw/zinc/67/07/08/553670708.db2.gz KGOREJQEDRVSHM-UHFFFAOYSA-N 2 2 524.090 4.701 50 0 KJAALP C[NH+]1CCN(C(=O)CCc2cn(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)CC1 ZINC000020650080 553685593 /nfs/dbraw/zinc/68/55/93/553685593.db2.gz AOFUHDXCHBTMJI-UHFFFAOYSA-N 2 2 535.736 4.713 50 0 KJAALP C[NH+]1CCN(C(=O)CCc2cn(CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c3ccccc23)CC1 ZINC000020650080 553685589 /nfs/dbraw/zinc/68/55/89/553685589.db2.gz AOFUHDXCHBTMJI-UHFFFAOYSA-N 2 2 535.736 4.713 50 0 KJAALP O=C(C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000021158756 553708038 /nfs/dbraw/zinc/70/80/38/553708038.db2.gz RBCRTAXSICZJEN-UHFFFAOYSA-N 2 2 503.666 4.917 50 0 KJAALP O=C(C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000021158825 553708076 /nfs/dbraw/zinc/70/80/76/553708076.db2.gz WYPQJTGHCRVKBA-UHFFFAOYSA-N 2 2 503.666 4.917 50 0 KJAALP CC(C)[N@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCC(C)CC2)C1 ZINC000023339537 553774377 /nfs/dbraw/zinc/77/43/77/553774377.db2.gz TWNPEXXIVCETRS-JYFHCDHNSA-N 2 2 508.673 4.965 50 0 KJAALP CC(C)[N@@H+]1CC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCC(C)CC2)C1 ZINC000023339537 553774375 /nfs/dbraw/zinc/77/43/75/553774375.db2.gz TWNPEXXIVCETRS-JYFHCDHNSA-N 2 2 508.673 4.965 50 0 KJAALP [NH2+]=c1n(CCOCCOCCn2c3ccccc3n(Cc3ccccc3)c2=[NH2+])c2ccccc2n1Cc1ccccc1 ZINC000028899113 553843997 /nfs/dbraw/zinc/84/39/97/553843997.db2.gz UVXSHNYUJZUHEO-UHFFFAOYSA-N 2 2 560.702 4.988 50 0 KJAALP O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(-c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)o1 ZINC000033356159 553939558 /nfs/dbraw/zinc/93/95/58/553939558.db2.gz HLBVPWUPMMHNQM-UHFFFAOYSA-N 2 2 557.098 4.500 50 0 KJAALP O=C(NCC[NH+]1CCN(c2cccc(Cl)c2)CC1)c1nnc(-c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)o1 ZINC000033356159 553939556 /nfs/dbraw/zinc/93/95/56/553939556.db2.gz HLBVPWUPMMHNQM-UHFFFAOYSA-N 2 2 557.098 4.500 50 0 KJAALP O=C(c1coc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034684553 553986609 /nfs/dbraw/zinc/98/66/09/553986609.db2.gz GAYJJPWZDXQIED-UHFFFAOYSA-N 2 2 535.692 4.540 50 0 KJAALP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)c1 ZINC000034755570 553999263 /nfs/dbraw/zinc/99/92/63/553999263.db2.gz RXALBRPQUUUASJ-UHFFFAOYSA-N 2 2 513.564 4.606 50 0 KJAALP COc1cccc(Oc2nc(N3CC[NH+](C)CC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)c1 ZINC000034755570 553999259 /nfs/dbraw/zinc/99/92/59/553999259.db2.gz RXALBRPQUUUASJ-UHFFFAOYSA-N 2 2 513.564 4.606 50 0 KJAALP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000034755620 553999089 /nfs/dbraw/zinc/99/90/89/553999089.db2.gz IZAPQTXXFVMSMB-UHFFFAOYSA-N 2 2 513.564 4.606 50 0 KJAALP COc1ccccc1Oc1nc(N2CC[NH+](C)CC2)nc2c1C[N@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000034755620 553999087 /nfs/dbraw/zinc/99/90/87/553999087.db2.gz IZAPQTXXFVMSMB-UHFFFAOYSA-N 2 2 513.564 4.606 50 0 KJAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3ccc(Cl)cc3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836418 554020573 /nfs/dbraw/zinc/02/05/73/554020573.db2.gz GPTSGDWICKMYBR-UHFFFAOYSA-N 2 2 500.062 4.764 50 0 KJAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3ccc(Cl)cc3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836418 554020571 /nfs/dbraw/zinc/02/05/71/554020571.db2.gz GPTSGDWICKMYBR-UHFFFAOYSA-N 2 2 500.062 4.764 50 0 KJAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3ccccc3Cl)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836425 554020510 /nfs/dbraw/zinc/02/05/10/554020510.db2.gz RPLGSFMLHUSEPX-UHFFFAOYSA-N 2 2 500.062 4.764 50 0 KJAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3ccccc3Cl)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836425 554020508 /nfs/dbraw/zinc/02/05/08/554020508.db2.gz RPLGSFMLHUSEPX-UHFFFAOYSA-N 2 2 500.062 4.764 50 0 KJAALP CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3cccc(Cl)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836434 554020463 /nfs/dbraw/zinc/02/04/63/554020463.db2.gz UGZQENHRVBKWPK-UHFFFAOYSA-N 2 2 500.062 4.764 50 0 KJAALP CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3cccc(Cl)c3)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836434 554020460 /nfs/dbraw/zinc/02/04/60/554020460.db2.gz UGZQENHRVBKWPK-UHFFFAOYSA-N 2 2 500.062 4.764 50 0 KJAALP O=C(c1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000035982606 554118753 /nfs/dbraw/zinc/11/87/53/554118753.db2.gz HKTMNRTVCHWPDR-UHFFFAOYSA-N 3 2 684.885 4.561 50 0 KJAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027910 554141028 /nfs/dbraw/zinc/14/10/28/554141028.db2.gz JNDRGNJVHSEGIL-UFHPHHKVSA-N 2 2 517.718 4.830 50 0 KJAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027911 554141156 /nfs/dbraw/zinc/14/11/56/554141156.db2.gz JNDRGNJVHSEGIL-RBJSKKJNSA-N 2 2 517.718 4.830 50 0 KJAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027912 554141169 /nfs/dbraw/zinc/14/11/69/554141169.db2.gz JNDRGNJVHSEGIL-YWEHKCAJSA-N 2 2 517.718 4.830 50 0 KJAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)Nc3ccc(C)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027913 554141194 /nfs/dbraw/zinc/14/11/94/554141194.db2.gz JNDRGNJVHSEGIL-CUBQBAPOSA-N 2 2 517.718 4.830 50 0 KJAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=O)Nc3ccccc3OC)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027914 554141214 /nfs/dbraw/zinc/14/12/14/554141214.db2.gz PABKCPDNRAQSFG-QDPGVEIFSA-N 2 2 533.717 4.530 50 0 KJAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)Nc3ccccc3OC)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027915 554141426 /nfs/dbraw/zinc/14/14/26/554141426.db2.gz PABKCPDNRAQSFG-NEKDWFFYSA-N 2 2 533.717 4.530 50 0 KJAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)Nc3ccccc3OC)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027916 554141415 /nfs/dbraw/zinc/14/14/15/554141415.db2.gz PABKCPDNRAQSFG-LXFBAYGMSA-N 2 2 533.717 4.530 50 0 KJAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)Nc3ccccc3OC)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036027917 554141395 /nfs/dbraw/zinc/14/13/95/554141395.db2.gz PABKCPDNRAQSFG-FIPFOOKPSA-N 2 2 533.717 4.530 50 0 KJAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036028050 554141478 /nfs/dbraw/zinc/14/14/78/554141478.db2.gz GTCWYRVCLZXQMD-UFHPHHKVSA-N 2 2 533.786 4.995 50 0 KJAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036028051 554141354 /nfs/dbraw/zinc/14/13/54/554141354.db2.gz GTCWYRVCLZXQMD-RBJSKKJNSA-N 2 2 533.786 4.995 50 0 KJAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036028052 554141362 /nfs/dbraw/zinc/14/13/62/554141362.db2.gz GTCWYRVCLZXQMD-YWEHKCAJSA-N 2 2 533.786 4.995 50 0 KJAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000036028053 554141556 /nfs/dbraw/zinc/14/15/56/554141556.db2.gz GTCWYRVCLZXQMD-CUBQBAPOSA-N 2 2 533.786 4.995 50 0 KJAALP C[NH+](C)CCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072178 554169649 /nfs/dbraw/zinc/16/96/49/554169649.db2.gz MRXPAMPFGMOAAP-UHFFFAOYSA-N 2 2 513.564 4.711 50 0 KJAALP C[NH+](C)CCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072178 554169647 /nfs/dbraw/zinc/16/96/47/554169647.db2.gz MRXPAMPFGMOAAP-UHFFFAOYSA-N 2 2 513.564 4.711 50 0 KJAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036256780 554210996 /nfs/dbraw/zinc/21/09/96/554210996.db2.gz HGMUNXUBKKZJLQ-UFHPHHKVSA-N 2 2 510.767 4.681 50 0 KJAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036256780 554210993 /nfs/dbraw/zinc/21/09/93/554210993.db2.gz HGMUNXUBKKZJLQ-UFHPHHKVSA-N 2 2 510.767 4.681 50 0 KJAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036256785 554211084 /nfs/dbraw/zinc/21/10/84/554211084.db2.gz HGMUNXUBKKZJLQ-RBJSKKJNSA-N 2 2 510.767 4.681 50 0 KJAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000036256785 554211082 /nfs/dbraw/zinc/21/10/82/554211082.db2.gz HGMUNXUBKKZJLQ-RBJSKKJNSA-N 2 2 510.767 4.681 50 0 KJAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036256953 554210844 /nfs/dbraw/zinc/21/08/44/554210844.db2.gz IWKDOZOFNQPQRH-CJFMBICVSA-N 2 2 523.549 4.691 50 0 KJAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036256953 554210842 /nfs/dbraw/zinc/21/08/42/554210842.db2.gz IWKDOZOFNQPQRH-CJFMBICVSA-N 2 2 523.549 4.691 50 0 KJAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036256958 554210924 /nfs/dbraw/zinc/21/09/24/554210924.db2.gz IWKDOZOFNQPQRH-NBGIEHNGSA-N 2 2 523.549 4.691 50 0 KJAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036256958 554210920 /nfs/dbraw/zinc/21/09/20/554210920.db2.gz IWKDOZOFNQPQRH-NBGIEHNGSA-N 2 2 523.549 4.691 50 0 KJAALP Cc1nc(N2CC[NH+](C[C@H](O)COc3ccc(Cl)cc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340220 554219836 /nfs/dbraw/zinc/21/98/36/554219836.db2.gz YUBHKUBCUPYHBM-QFIPXVFZSA-N 2 2 501.458 4.553 50 0 KJAALP Cc1nc(N2CC[NH+](C[C@@H](O)COc3ccc(Cl)cc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000036340221 554219842 /nfs/dbraw/zinc/21/98/42/554219842.db2.gz YUBHKUBCUPYHBM-JOCHJYFZSA-N 2 2 501.458 4.553 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](C/C(Cl)=C/c3ccccc3)C2)cc1 ZINC000055052865 554349977 /nfs/dbraw/zinc/34/99/77/554349977.db2.gz NSHVJKREZHZKMR-QVMJDMRHSA-N 2 2 500.108 4.674 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](C/C(Cl)=C/c3ccccc3)C2)cc1 ZINC000055052865 554349975 /nfs/dbraw/zinc/34/99/75/554349975.db2.gz NSHVJKREZHZKMR-QVMJDMRHSA-N 2 2 500.108 4.674 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](C/C(Cl)=C/c3ccccc3)C2)cc1 ZINC000055052865 554349973 /nfs/dbraw/zinc/34/99/73/554349973.db2.gz NSHVJKREZHZKMR-QVMJDMRHSA-N 2 2 500.108 4.674 50 0 KJAALP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](C/C(Cl)=C/c3ccccc3)C2)cc1 ZINC000055052865 554349971 /nfs/dbraw/zinc/34/99/71/554349971.db2.gz NSHVJKREZHZKMR-QVMJDMRHSA-N 2 2 500.108 4.674 50 0 KJAALP CCc1cc2c(cc1OC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)oc([C@H]([NH3+])Cc1ccc(O)cc1)c(-c1nc(C)cs1)c2=O ZINC000070664754 553594955 /nfs/dbraw/zinc/59/49/55/553594955.db2.gz ACHXXXBSHHVADS-JWQCQUIFSA-N 2 2 585.682 4.916 50 0 biogenic KJAALP C[C@@]([NH3+])(Cc1ccccc1)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@H]([NH3+])Cc4ccccc4)cc(=O)c-3c2O)cc1 ZINC000072324089 553647939 /nfs/dbraw/zinc/64/79/39/553647939.db2.gz GMRPECMMQVCOST-QRRWFCJLSA-N 2 2 578.621 4.507 50 0 biogenic KJAALP C[C@]([NH3+])(Cc1ccccc1)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@H]([NH3+])Cc4ccccc4)cc(=O)c-3c2O)cc1 ZINC000072324090 553647891 /nfs/dbraw/zinc/64/78/91/553647891.db2.gz GMRPECMMQVCOST-YJNPBZNESA-N 2 2 578.621 4.507 50 0 biogenic KJAALP C[C@@]([NH3+])(Cc1ccccc1)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H]([NH3+])Cc4ccccc4)cc(=O)c-3c2O)cc1 ZINC000072324091 553647870 /nfs/dbraw/zinc/64/78/70/553647870.db2.gz GMRPECMMQVCOST-NDOVKIIASA-N 2 2 578.621 4.507 50 0 biogenic KJAALP C[C@]([NH3+])(Cc1ccccc1)C(=O)Oc1ccc(-c2coc3cc(OC(=O)[C@@H]([NH3+])Cc4ccccc4)cc(=O)c-3c2O)cc1 ZINC000072324092 553647906 /nfs/dbraw/zinc/64/79/06/553647906.db2.gz GMRPECMMQVCOST-FOPBOCKXSA-N 2 2 578.621 4.507 50 0 biogenic KJAALP Cc1nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)nc(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1C ZINC000097955958 553835212 /nfs/dbraw/zinc/83/52/12/553835212.db2.gz GGZWBXOPLFCXFG-JXMROGBWSA-N 2 2 556.780 4.609 50 0 KJAALP Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000098015218 554096839 /nfs/dbraw/zinc/09/68/39/554096839.db2.gz NNXRSDYUTNWJGF-UHFFFAOYSA-N 2 2 570.685 4.810 50 0 KJAALP Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(SCc2cccc(C(=O)N3CC[NH+](C)CC3)c2)[nH+]1 ZINC000098015229 554097246 /nfs/dbraw/zinc/09/72/46/554097246.db2.gz TVQIQMSEVPEYMO-UHFFFAOYSA-N 2 2 570.685 4.810 50 0 KJAALP COc1cc(C[NH+]2CCC(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2)ccc1OCc1ccccc1 ZINC000098045187 554131264 /nfs/dbraw/zinc/13/12/64/554131264.db2.gz CXGIEIXCXSILFH-UHFFFAOYSA-N 2 2 557.691 4.559 50 0 KJAALP Cc1c(Cl)cccc1NC(=[NH2+])Nc1nc(CSC(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(=O)[nH]1 ZINC000100123397 554224748 /nfs/dbraw/zinc/22/47/48/554224748.db2.gz OLRFVHXARQQNGM-UHFFFAOYSA-N 2 2 542.134 4.526 50 0 KJAALP C[C@@H]1C[C@H](C)C[NH+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[N@@H+]4C[C@H](C)C[C@H](C)C4)cc3)cc2)C1 ZINC000100578980 554424386 /nfs/dbraw/zinc/42/43/86/554424386.db2.gz XKKAUSKWRNFREM-POYMRFPPSA-N 2 2 576.825 4.982 50 0 KJAALP C[C@@H]1C[C@H](C)C[NH+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)cc2)C1 ZINC000100578980 554424379 /nfs/dbraw/zinc/42/43/79/554424379.db2.gz XKKAUSKWRNFREM-POYMRFPPSA-N 2 2 576.825 4.982 50 0 KJAALP C[C@@H]1C[C@H](C)C[N@H+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)cc2)C1 ZINC000100578982 554424462 /nfs/dbraw/zinc/42/44/62/554424462.db2.gz XKKAUSKWRNFREM-ASDGIDEWSA-N 2 2 576.825 4.982 50 0 KJAALP C[C@@H]1C[C@H](C)C[N@@H+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[NH+]4C[C@@H](C)C[C@H](C)C4)cc3)cc2)C1 ZINC000100578982 554424454 /nfs/dbraw/zinc/42/44/54/554424454.db2.gz XKKAUSKWRNFREM-ASDGIDEWSA-N 2 2 576.825 4.982 50 0 KJAALP C[C@@H]1C[C@@H](C)C[NH+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[N@@H+]4C[C@H](C)C[C@H](C)C4)cc3)cc2)C1 ZINC000100578985 554424352 /nfs/dbraw/zinc/42/43/52/554424352.db2.gz XKKAUSKWRNFREM-POTDNYQPSA-N 2 2 576.825 4.982 50 0 KJAALP C[C@@H]1C[C@@H](C)C[NH+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[N@H+]4C[C@H](C)C[C@H](C)C4)cc3)cc2)C1 ZINC000100578985 554424348 /nfs/dbraw/zinc/42/43/48/554424348.db2.gz XKKAUSKWRNFREM-POTDNYQPSA-N 2 2 576.825 4.982 50 0 KJAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000101192481 554671053 /nfs/dbraw/zinc/67/10/53/554671053.db2.gz SLRBDZUNORKXEN-UHFFFAOYSA-N 2 2 560.718 4.720 50 0 KJAALP Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)cc12 ZINC000101192484 554670990 /nfs/dbraw/zinc/67/09/90/554670990.db2.gz MZHGSOLZEXSQGC-UHFFFAOYSA-N 2 2 560.718 4.720 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000101345095 554737076 /nfs/dbraw/zinc/73/70/76/554737076.db2.gz RWDVEYOCMZFOJB-LITSAYRRSA-N 2 2 527.713 4.830 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 ZINC000101345168 554737098 /nfs/dbraw/zinc/73/70/98/554737098.db2.gz MJFCZPIOXCGZSH-LITSAYRRSA-N 2 2 527.713 4.830 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCCc2ccccn2)CC1 ZINC000101346036 554737406 /nfs/dbraw/zinc/73/74/06/554737406.db2.gz UQORDMPWGRRQIY-BHBYDHKZSA-N 2 2 576.185 4.895 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCCc2ccccn2)CC1 ZINC000101346036 554737405 /nfs/dbraw/zinc/73/74/05/554737405.db2.gz UQORDMPWGRRQIY-BHBYDHKZSA-N 2 2 576.185 4.895 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000101346083 554737396 /nfs/dbraw/zinc/73/73/96/554737396.db2.gz QEPBYKCAQPUTFQ-LITSAYRRSA-N 2 2 533.761 4.722 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000101346083 554737395 /nfs/dbraw/zinc/73/73/95/554737395.db2.gz QEPBYKCAQPUTFQ-LITSAYRRSA-N 2 2 533.761 4.722 50 0 KJAALP COc1ccc(C[N@H+]2C[C@H](Sc3ncccn3)C[C@H]2C(=O)N2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)c(OC)c1C ZINC000101425054 554768219 /nfs/dbraw/zinc/76/82/19/554768219.db2.gz LVKOKUAKZBSRSQ-UXAZTYALSA-N 2 2 591.822 4.506 50 0 KJAALP COc1ccc(C[N@@H+]2C[C@H](Sc3ncccn3)C[C@H]2C(=O)N2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)c(OC)c1C ZINC000101425054 554768217 /nfs/dbraw/zinc/76/82/17/554768217.db2.gz LVKOKUAKZBSRSQ-UXAZTYALSA-N 2 2 591.822 4.506 50 0 KJAALP Cc1cccc(N2CC[NH+](CCNC(=O)C3CCN(c4[nH+]c5ccccc5n4Cc4cccc(F)c4)CC3)CC2)c1C ZINC000101427639 554769220 /nfs/dbraw/zinc/76/92/20/554769220.db2.gz RBVMOMQHSVDLGQ-UHFFFAOYSA-N 2 2 568.741 4.995 50 0 KJAALP Cc1cccc(N2CC[NH+](CCNC(=O)C3CCN(c4[nH+]c5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)c1C ZINC000101427869 554769417 /nfs/dbraw/zinc/76/94/17/554769417.db2.gz CFSHUIRTBNKJCM-UHFFFAOYSA-N 2 2 568.741 4.995 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101450495 554775468 /nfs/dbraw/zinc/77/54/68/554775468.db2.gz HRIPFQRCMDRYKY-DEOSSOPVSA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101450495 554775466 /nfs/dbraw/zinc/77/54/66/554775466.db2.gz HRIPFQRCMDRYKY-DEOSSOPVSA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101450499 554775407 /nfs/dbraw/zinc/77/54/07/554775407.db2.gz HRIPFQRCMDRYKY-XMMPIXPASA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101450499 554775404 /nfs/dbraw/zinc/77/54/04/554775404.db2.gz HRIPFQRCMDRYKY-XMMPIXPASA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000101450504 554775487 /nfs/dbraw/zinc/77/54/87/554775487.db2.gz FSNZHUPBSPBYOZ-DEOSSOPVSA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000101450504 554775486 /nfs/dbraw/zinc/77/54/86/554775486.db2.gz FSNZHUPBSPBYOZ-DEOSSOPVSA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000101450508 554775490 /nfs/dbraw/zinc/77/54/90/554775490.db2.gz FSNZHUPBSPBYOZ-XMMPIXPASA-N 2 2 554.110 4.983 50 0 KJAALP Cc1oc(-c2cccc(Cl)c2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000101450508 554775489 /nfs/dbraw/zinc/77/54/89/554775489.db2.gz FSNZHUPBSPBYOZ-XMMPIXPASA-N 2 2 554.110 4.983 50 0 KJAALP C[NH+]1CCN(C(=O)CCc2cn(C[NH+]3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c3ccccc23)CC1 ZINC000101478093 554782861 /nfs/dbraw/zinc/78/28/61/554782861.db2.gz SEAAAQPVONHCFN-UHFFFAOYSA-N 2 2 571.716 4.991 50 0 KJAALP O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000101557684 554797340 /nfs/dbraw/zinc/79/73/40/554797340.db2.gz BAJNMHYMKAMWOB-UHFFFAOYSA-N 2 2 572.704 4.908 50 0 KJAALP O=C1C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000101596764 554803325 /nfs/dbraw/zinc/80/33/25/554803325.db2.gz POTHIAUAXXFKSJ-AQOUDTPCSA-N 2 2 618.778 4.860 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000101626191 554811261 /nfs/dbraw/zinc/81/12/61/554811261.db2.gz YBKJZLHIGJFIII-LMSSTIIKSA-N 3 2 584.249 4.846 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000101626191 554811256 /nfs/dbraw/zinc/81/12/56/554811256.db2.gz YBKJZLHIGJFIII-LMSSTIIKSA-N 3 2 584.249 4.846 50 0 KJAALP COc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)cc1OC ZINC000101900738 554847402 /nfs/dbraw/zinc/84/74/02/554847402.db2.gz JSQUHFDGEPYSQJ-UHFFFAOYSA-N 2 2 554.691 4.721 50 0 KJAALP COc1ccc(C(=O)N2CC[NH+](CCOc3ccc(C[N@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)cc1OC ZINC000101900738 554847401 /nfs/dbraw/zinc/84/74/01/554847401.db2.gz JSQUHFDGEPYSQJ-UHFFFAOYSA-N 2 2 554.691 4.721 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N(C)Cc2cscn2)CC1 ZINC000101960686 554853597 /nfs/dbraw/zinc/85/35/97/554853597.db2.gz HGFIVBSIYFGRKQ-XTEPFMGCSA-N 2 2 547.769 4.603 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N(C)Cc2cscn2)CC1 ZINC000101960686 554853595 /nfs/dbraw/zinc/85/35/95/554853595.db2.gz HGFIVBSIYFGRKQ-XTEPFMGCSA-N 2 2 547.769 4.603 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)c(C)c2OC)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102019290 554867175 /nfs/dbraw/zinc/86/71/75/554867175.db2.gz YBLIQASHVHJFBO-BKMJKUGQSA-N 2 2 563.661 4.997 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c(C)c2OC)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102019290 554867174 /nfs/dbraw/zinc/86/71/74/554867174.db2.gz YBLIQASHVHJFBO-BKMJKUGQSA-N 2 2 563.661 4.997 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)c3ccccc23)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000102019655 554867208 /nfs/dbraw/zinc/86/72/08/554867208.db2.gz SADIWQFHQRITTR-LBNVMWSVSA-N 2 2 531.697 4.823 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c3ccccc23)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000102019655 554867205 /nfs/dbraw/zinc/86/72/05/554867205.db2.gz SADIWQFHQRITTR-LBNVMWSVSA-N 2 2 531.697 4.823 50 0 KJAALP COc1ccc(CNC(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102153820 554889688 /nfs/dbraw/zinc/88/96/88/554889688.db2.gz VESMCDMBVCPZET-RYCFQHDISA-N 2 2 570.753 4.911 50 0 KJAALP COc1ccc(CNC(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102153820 554889684 /nfs/dbraw/zinc/88/96/84/554889684.db2.gz VESMCDMBVCPZET-RYCFQHDISA-N 2 2 570.753 4.911 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2OC)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102312061 554909740 /nfs/dbraw/zinc/90/97/40/554909740.db2.gz KEYQLHXPHXDSIW-HFZDXXHNSA-N 2 2 549.634 4.689 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)cc2OC)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102312061 554909738 /nfs/dbraw/zinc/90/97/38/554909738.db2.gz KEYQLHXPHXDSIW-HFZDXXHNSA-N 2 2 549.634 4.689 50 0 KJAALP Cn1cc(C(=O)N2CC[NH+](CCOc3ccc(C[NH+]4CCC(Cc5ccccc5)CC4)cc3)CC2)c(=O)c2ccccc21 ZINC000102567249 554970069 /nfs/dbraw/zinc/97/00/69/554970069.db2.gz OXXGHEGNUCSDPL-UHFFFAOYSA-N 2 2 578.757 4.830 50 0 KJAALP O=C(CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC[C@@H]1CCCO1 ZINC000102656665 554999262 /nfs/dbraw/zinc/99/92/62/554999262.db2.gz PSVSJCIBYULYLS-OWPQXHQJSA-N 2 2 558.689 4.794 50 0 KJAALP O=C(CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC[C@@H]1CCCO1 ZINC000102656665 554999257 /nfs/dbraw/zinc/99/92/57/554999257.db2.gz PSVSJCIBYULYLS-OWPQXHQJSA-N 2 2 558.689 4.794 50 0 KJAALP O=C(CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC[C@H]1CCCO1 ZINC000102656668 554999220 /nfs/dbraw/zinc/99/92/20/554999220.db2.gz PSVSJCIBYULYLS-RFYMFKDESA-N 2 2 558.689 4.794 50 0 KJAALP O=C(CC[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NC[C@H]1CCCO1 ZINC000102656668 554999218 /nfs/dbraw/zinc/99/92/18/554999218.db2.gz PSVSJCIBYULYLS-RFYMFKDESA-N 2 2 558.689 4.794 50 0 KJAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1 ZINC000102667288 1066224746 /nfs/dbraw/zinc/22/47/46/1066224746.db2.gz LZEHZVCGSOYDHY-UHFFFAOYSA-N 2 2 543.737 4.972 50 0 KJAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1 ZINC000102667288 1066224734 /nfs/dbraw/zinc/22/47/34/1066224734.db2.gz LZEHZVCGSOYDHY-UHFFFAOYSA-N 2 2 543.737 4.972 50 0 KJAALP COc1cc2[nH+]c(N(C)C)c(CN(CC[NH+](C)C)C(=O)c3ccccc3C(F)(F)F)cc2c(OC)c1OC ZINC000102672287 555002892 /nfs/dbraw/zinc/00/28/92/555002892.db2.gz IRFYUBSYYBQUKD-UHFFFAOYSA-N 2 2 534.579 4.549 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(OC)c2OC)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102690116 555007999 /nfs/dbraw/zinc/00/79/99/555007999.db2.gz IBTOQIMYMWFUKG-SQJMNOBHSA-N 2 2 549.634 4.689 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(OC)c2OC)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102690116 555007995 /nfs/dbraw/zinc/00/79/95/555007995.db2.gz IBTOQIMYMWFUKG-SQJMNOBHSA-N 2 2 549.634 4.689 50 0 KJAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3ccc4ccccc4c3)CC2)CC1 ZINC000102695641 555011112 /nfs/dbraw/zinc/01/11/12/555011112.db2.gz YLCXWNFILJLTMJ-KYJUHHDHSA-N 2 2 543.781 4.599 50 0 KJAALP CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3ccc4ccccc4c3)CC2)CC1 ZINC000102695641 555011110 /nfs/dbraw/zinc/01/11/10/555011110.db2.gz YLCXWNFILJLTMJ-KYJUHHDHSA-N 2 2 543.781 4.599 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2c(OC)ccc3ccccc32)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000102706636 555015056 /nfs/dbraw/zinc/01/50/56/555015056.db2.gz GDAKIWLZBHTKSJ-LBNVMWSVSA-N 2 2 531.697 4.823 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2c(OC)ccc3ccccc32)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000102706636 555015055 /nfs/dbraw/zinc/01/50/55/555015055.db2.gz GDAKIWLZBHTKSJ-LBNVMWSVSA-N 2 2 531.697 4.823 50 0 KJAALP C[N@@H+](Cc1cccs1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000102710368 555016434 /nfs/dbraw/zinc/01/64/34/555016434.db2.gz DQSKPUWSVFKJTI-UHFFFAOYSA-N 2 2 556.688 4.898 50 0 KJAALP C[N@H+](Cc1cccs1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000102710368 555016432 /nfs/dbraw/zinc/01/64/32/555016432.db2.gz DQSKPUWSVFKJTI-UHFFFAOYSA-N 2 2 556.688 4.898 50 0 KJAALP CC[C@@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102839428 555080753 /nfs/dbraw/zinc/08/07/53/555080753.db2.gz QDDDAXGTAYFWPI-QDPGVEIFSA-N 2 2 549.785 4.695 50 0 KJAALP CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102839431 555080747 /nfs/dbraw/zinc/08/07/47/555080747.db2.gz QDDDAXGTAYFWPI-NEKDWFFYSA-N 2 2 549.785 4.695 50 0 KJAALP CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102839434 555080654 /nfs/dbraw/zinc/08/06/54/555080654.db2.gz QDDDAXGTAYFWPI-LXFBAYGMSA-N 2 2 549.785 4.695 50 0 KJAALP CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=S)Nc3ccc(OC)cc3)CC2)N(C2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000102839436 555080694 /nfs/dbraw/zinc/08/06/94/555080694.db2.gz QDDDAXGTAYFWPI-FIPFOOKPSA-N 2 2 549.785 4.695 50 0 KJAALP C[NH+]1CCN(C(=O)c2cccc(CSc3nc(-c4ccccc4)cc(N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)n3)c2)CC1 ZINC000103141290 555310966 /nfs/dbraw/zinc/31/09/66/555310966.db2.gz OJNNJQAKHYEENE-UHFFFAOYSA-N 2 2 622.795 4.874 50 0 KJAALP CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)[nH+]1 ZINC000103403350 555389434 /nfs/dbraw/zinc/38/94/34/555389434.db2.gz UBXYCNYBMOZNNW-UHFFFAOYSA-N 2 2 551.160 4.699 50 0 KJAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000105000028 571388972 /nfs/dbraw/zinc/38/89/72/571388972.db2.gz HGMUNXUBKKZJLQ-CUBQBAPOSA-N 2 2 510.767 4.681 50 0 KJAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000105000028 571388971 /nfs/dbraw/zinc/38/89/71/571388971.db2.gz HGMUNXUBKKZJLQ-CUBQBAPOSA-N 2 2 510.767 4.681 50 0 KJAALP C[C@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000105000661 571388946 /nfs/dbraw/zinc/38/89/46/571388946.db2.gz IWKDOZOFNQPQRH-CPJSRVTESA-N 2 2 523.549 4.691 50 0 KJAALP C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000105000661 571388945 /nfs/dbraw/zinc/38/89/45/571388945.db2.gz IWKDOZOFNQPQRH-CPJSRVTESA-N 2 2 523.549 4.691 50 0 KJAALP O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](C/C=C\c3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](C/C=C\c3ccccc3)CC2)cc1 ZINC000150391736 571474082 /nfs/dbraw/zinc/47/40/82/571474082.db2.gz VRRVNGGSHYFJJE-IPXWCZFYSA-N 2 2 767.005 4.661 50 0 KJAALP O=S(=O)(c1ccc(OC[C@@H](O)CN2CC[NH+](C/C=C\c3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](C/C=C\c3ccccc3)CC2)cc1 ZINC000150391740 571474093 /nfs/dbraw/zinc/47/40/93/571474093.db2.gz VRRVNGGSHYFJJE-FROHYBPVSA-N 2 2 767.005 4.661 50 0 KJAALP O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000150421585 571487682 /nfs/dbraw/zinc/48/76/82/571487682.db2.gz VRRVNGGSHYFJJE-CMNOWRBXSA-N 2 2 767.005 4.661 50 0 KJAALP O=S(=O)(c1ccc(OC[C@@H](O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000150421588 571487727 /nfs/dbraw/zinc/48/77/27/571487727.db2.gz VRRVNGGSHYFJJE-HSKRHYCDSA-N 2 2 767.005 4.661 50 0 KJAALP O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1)c1ccc(OC[C@H](O)CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000150421592 571487746 /nfs/dbraw/zinc/48/77/46/571487746.db2.gz VRRVNGGSHYFJJE-OROIMLOLSA-N 2 2 767.005 4.661 50 0 KJAALP C[C@@H]1C[C@@H](C)C[NH+](CCS(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)CC[NH+]4C[C@H](C)C[C@@H](C)C4)cc3)cc2)C1 ZINC000245298144 572226675 /nfs/dbraw/zinc/22/66/75/572226675.db2.gz XKKAUSKWRNFREM-VEYUFSJPSA-N 2 2 576.825 4.982 50 0 KJAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000245326935 572232796 /nfs/dbraw/zinc/23/27/96/572232796.db2.gz HGMUNXUBKKZJLQ-YWEHKCAJSA-N 2 2 510.767 4.681 50 0 KJAALP O=C([C@@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247806461 572245316 /nfs/dbraw/zinc/24/53/16/572245316.db2.gz BMBQMWVUNOMLOQ-RUZDIDTESA-N 2 2 511.645 4.721 50 0 KJAALP O=C([C@@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247806461 572245314 /nfs/dbraw/zinc/24/53/14/572245314.db2.gz BMBQMWVUNOMLOQ-RUZDIDTESA-N 2 2 511.645 4.721 50 0 KJAALP O=C([C@H]1CCC[N@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247806466 572245437 /nfs/dbraw/zinc/24/54/37/572245437.db2.gz BMBQMWVUNOMLOQ-VWLOTQADSA-N 2 2 511.645 4.721 50 0 KJAALP O=C([C@H]1CCC[N@@H+](Cc2nc3ccccc3n2-c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247806466 572245435 /nfs/dbraw/zinc/24/54/35/572245435.db2.gz BMBQMWVUNOMLOQ-VWLOTQADSA-N 2 2 511.645 4.721 50 0 KJAALP O=C(C1CC[NH+](Cc2nc3ccccc3n2-c2ccc(F)cc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000247839008 572246023 /nfs/dbraw/zinc/24/60/23/572246023.db2.gz DUYUNVJNGHYGKQ-UHFFFAOYSA-N 2 2 511.645 4.721 50 0 KJAALP COc1ccc(Cn2c(C[NH+]3CCC(C(=O)N4CC[NH+](Cc5ccccc5)CC4)CC3)nc3ccccc32)cc1 ZINC000247902604 572248916 /nfs/dbraw/zinc/24/89/16/572248916.db2.gz RHRSUNZCWSQPAS-UHFFFAOYSA-N 2 2 537.708 4.650 50 0 KJAALP Cn1c(C[N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247962330 572250948 /nfs/dbraw/zinc/25/09/48/572250948.db2.gz FOZUOAIIJHBIPB-HHHXNRCGSA-N 2 2 507.682 4.719 50 0 KJAALP Cn1c(C[N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247962330 572250947 /nfs/dbraw/zinc/25/09/47/572250947.db2.gz FOZUOAIIJHBIPB-HHHXNRCGSA-N 2 2 507.682 4.719 50 0 KJAALP Cn1c(C[N@H+]2CCC[C@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247962332 572250984 /nfs/dbraw/zinc/25/09/84/572250984.db2.gz FOZUOAIIJHBIPB-MHZLTWQESA-N 2 2 507.682 4.719 50 0 KJAALP Cn1c(C[N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C2)nc2ccccc21 ZINC000247962332 572250983 /nfs/dbraw/zinc/25/09/83/572250983.db2.gz FOZUOAIIJHBIPB-MHZLTWQESA-N 2 2 507.682 4.719 50 0 KJAALP CC(C)[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3cccc(Br)c3)CC2)CC1 ZINC000247990688 572251542 /nfs/dbraw/zinc/25/15/42/572251542.db2.gz KFLDZXZMPVTOEJ-UHFFFAOYSA-N 2 2 524.507 4.553 50 0 KJAALP CC(C)[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1 ZINC000248007286 572252251 /nfs/dbraw/zinc/25/22/51/572252251.db2.gz PXQNJYCDYKLJEI-UHFFFAOYSA-N 2 2 524.507 4.553 50 0 KJAALP CCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1 ZINC000248019993 572252165 /nfs/dbraw/zinc/25/21/65/572252165.db2.gz UGUMFVUIHFORQI-UHFFFAOYSA-N 2 2 524.507 4.554 50 0 KJAALP CCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3cccc(Br)c3)CC2)CC1 ZINC000248028782 572252612 /nfs/dbraw/zinc/25/26/12/572252612.db2.gz XAMAWEKDPWMKNE-UHFFFAOYSA-N 2 2 524.507 4.554 50 0 KJAALP C[C@@H]1CCCC[N@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000248081703 572253298 /nfs/dbraw/zinc/25/32/98/572253298.db2.gz IWKDOZOFNQPQRH-NLFFAJNJSA-N 2 2 523.549 4.691 50 0 KJAALP C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000248081703 572253296 /nfs/dbraw/zinc/25/32/96/572253296.db2.gz IWKDOZOFNQPQRH-NLFFAJNJSA-N 2 2 523.549 4.691 50 0 KJAALP Cn1c(C[NH+]2CCC(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC2)nc2ccccc21 ZINC000248097067 572253592 /nfs/dbraw/zinc/25/35/92/572253592.db2.gz YFMPVAFIEVQHKC-UHFFFAOYSA-N 2 2 507.682 4.719 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](CCc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299761101 572134747 /nfs/dbraw/zinc/13/47/47/572134747.db2.gz UVBAUOGHDZIUAE-JYFHCDHNSA-N 2 2 503.609 4.714 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](CCc2ccccc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299761101 572134744 /nfs/dbraw/zinc/13/47/44/572134744.db2.gz UVBAUOGHDZIUAE-JYFHCDHNSA-N 2 2 503.609 4.714 50 0 KJAALP O=C(c1ccc(-n2cc[nH+]c2)cc1)N1CCC(Oc2cccc(C[NH+]3CCN(c4ccccc4)CC3)c2)CC1 ZINC000299767162 1066392812 /nfs/dbraw/zinc/39/28/12/1066392812.db2.gz GKYYVGXGDAUSNV-UHFFFAOYSA-N 2 2 521.665 4.878 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2ccc(OC)c(C)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299772604 572136083 /nfs/dbraw/zinc/13/60/83/572136083.db2.gz AEUUWMYQCMZQSX-JYFHCDHNSA-N 2 2 533.635 4.988 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2ccc(OC)c(C)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299772604 572136081 /nfs/dbraw/zinc/13/60/81/572136081.db2.gz AEUUWMYQCMZQSX-JYFHCDHNSA-N 2 2 533.635 4.988 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@@H+](Cc3cccnc3)C[C@@H]2CCC(=O)Nc2ccc(F)cc2)CC1 ZINC000299780060 572136463 /nfs/dbraw/zinc/13/64/63/572136463.db2.gz OWJBDIBQBCUQOD-LBNVMWSVSA-N 2 2 531.676 4.661 50 0 KJAALP COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3cccnc3)C[C@@H]2CCC(=O)Nc2ccc(F)cc2)CC1 ZINC000299780060 572136458 /nfs/dbraw/zinc/13/64/58/572136458.db2.gz OWJBDIBQBCUQOD-LBNVMWSVSA-N 2 2 531.676 4.661 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cc(OC)cc(OC)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299788880 572136989 /nfs/dbraw/zinc/13/69/89/572136989.db2.gz YOHCGILQPOQXOP-WXVAWEFUSA-N 2 2 549.634 4.689 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)cc(OC)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299788880 572136987 /nfs/dbraw/zinc/13/69/87/572136987.db2.gz YOHCGILQPOQXOP-WXVAWEFUSA-N 2 2 549.634 4.689 50 0 KJAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)cc1 ZINC000299790579 572137178 /nfs/dbraw/zinc/13/71/78/572137178.db2.gz BQYUYRIXIXQNPI-UHFFFAOYSA-N 2 2 529.710 4.582 50 0 KJAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)cc1 ZINC000299790579 572137173 /nfs/dbraw/zinc/13/71/73/572137173.db2.gz BQYUYRIXIXQNPI-UHFFFAOYSA-N 2 2 529.710 4.582 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797272 572137054 /nfs/dbraw/zinc/13/70/54/572137054.db2.gz NFPGUNSXNYJIGB-SQJMNOBHSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(F)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797272 572137050 /nfs/dbraw/zinc/13/70/50/572137050.db2.gz NFPGUNSXNYJIGB-SQJMNOBHSA-N 2 2 507.572 4.810 50 0 KJAALP COC(=O)CC[C@H]1C[N@@H+](Cc2cccc(C)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797576 572137089 /nfs/dbraw/zinc/13/70/89/572137089.db2.gz BLFRKYIFBQGUES-JYFHCDHNSA-N 2 2 503.609 4.980 50 0 KJAALP COC(=O)CC[C@H]1C[N@H+](Cc2cccc(C)c2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299797576 572137086 /nfs/dbraw/zinc/13/70/86/572137086.db2.gz BLFRKYIFBQGUES-JYFHCDHNSA-N 2 2 503.609 4.980 50 0 KJAALP O=C(CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCCCC1 ZINC000299797784 572138220 /nfs/dbraw/zinc/13/82/20/572138220.db2.gz PGXBJGYSFHFVAG-BHBYDHKZSA-N 2 2 518.721 4.598 50 0 KJAALP O=C(CC[C@H]1C[N@H+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCCCC1 ZINC000299797784 572138215 /nfs/dbraw/zinc/13/82/15/572138215.db2.gz PGXBJGYSFHFVAG-BHBYDHKZSA-N 2 2 518.721 4.598 50 0 KJAALP CC(C)C[N@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)NCCc2cccc(F)c2)C1 ZINC000299801327 572137918 /nfs/dbraw/zinc/13/79/18/572137918.db2.gz ZQDVGBLZUVCSGY-LBNVMWSVSA-N 2 2 512.689 4.572 50 0 KJAALP CC(C)C[N@@H+]1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)NCCc2cccc(F)c2)C1 ZINC000299801327 572137916 /nfs/dbraw/zinc/13/79/16/572137916.db2.gz ZQDVGBLZUVCSGY-LBNVMWSVSA-N 2 2 512.689 4.572 50 0 KJAALP