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)C2CCC1(C)C[NH+](CC(O)COc1ccc(OCC(O)C[N@H+]3CC4CCC(C)(C3)C4(C)C)cc1)C2 ZINC000000823429 551544666 /nfs/dbraw/zinc/54/46/66/551544666.db2.gz QGHVACNSTKVODF-HTNWHYAJSA-N 2 1 528.778 4.682 50 0 KJAAMP COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1ccc(OC)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000002110104 551766920 /nfs/dbraw/zinc/76/69/20/551766920.db2.gz AYLWCNKBMCMEMF-GDLZYMKVSA-N 2 1 500.618 4.882 50 0 biogenic KJAAMP COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000002110106 551766912 /nfs/dbraw/zinc/76/69/12/551766912.db2.gz AYLWCNKBMCMEMF-LJAQVGFWSA-N 2 1 500.618 4.882 50 0 biogenic KJAAMP COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1ccc(OC)c(C[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000002139730 551774588 /nfs/dbraw/zinc/77/45/88/551774588.db2.gz WMPSEVNCLVTXND-GDLZYMKVSA-N 2 1 500.618 4.882 50 0 biogenic KJAAMP COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(C[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000002139732 551774570 /nfs/dbraw/zinc/77/45/70/551774570.db2.gz WMPSEVNCLVTXND-LJAQVGFWSA-N 2 1 500.618 4.882 50 0 biogenic KJAAMP O=C(NCCNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1 ZINC000002190369 551789480 /nfs/dbraw/zinc/78/94/80/551789480.db2.gz RVNQGBQBTQGUTJ-UHFFFAOYSA-N 2 1 558.726 4.963 50 0 biogenic,in-vitro KJAAMP COc1ccc(C[NH+](CCNC(=O)CCCCC(=O)NCC[N@H+](Cc2ccc(OC)cc2)C(C)C)C(C)C)cc1 ZINC000008398475 552999125 /nfs/dbraw/zinc/99/91/25/552999125.db2.gz VQOAJKHJPMTFSW-UHFFFAOYSA-N 2 1 554.776 4.618 50 0 KJAAMP O=C1C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000008412110 553009617 /nfs/dbraw/zinc/00/96/17/553009617.db2.gz POTHIAUAXXFKSJ-KKLWWLSJSA-N 2 1 618.778 4.860 50 0 KJAAMP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCC([NH+]4CCC(O)CC4)CC3)[N@@H+](Cc3cccc(Cl)c3)C2)cc1 ZINC000011872415 1066492269 /nfs/dbraw/zinc/49/22/69/1066492269.db2.gz CBFZZTXGQOIOET-NSOVKSMOSA-N 2 1 544.161 4.532 50 0 KJAAMP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCC([NH+]4CCC(O)CC4)CC3)[N@H+](Cc3cccc(Cl)c3)C2)cc1 ZINC000011872415 1066492262 /nfs/dbraw/zinc/49/22/62/1066492262.db2.gz CBFZZTXGQOIOET-NSOVKSMOSA-N 2 1 544.161 4.532 50 0 KJAAMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000012453627 553366882 /nfs/dbraw/zinc/36/68/82/553366882.db2.gz CFHJTZWHDAWFRR-RPWUZVMVSA-N 2 1 507.622 4.613 50 0 KJAAMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000012453627 553366881 /nfs/dbraw/zinc/36/68/81/553366881.db2.gz CFHJTZWHDAWFRR-RPWUZVMVSA-N 2 1 507.622 4.613 50 0 KJAAMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000012453627 553366880 /nfs/dbraw/zinc/36/68/80/553366880.db2.gz CFHJTZWHDAWFRR-RPWUZVMVSA-N 2 1 507.622 4.613 50 0 KJAAMP COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000012453627 553366879 /nfs/dbraw/zinc/36/68/79/553366879.db2.gz CFHJTZWHDAWFRR-RPWUZVMVSA-N 2 1 507.622 4.613 50 0 KJAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](CCc2ccccc2)C1 ZINC000014538296 553518313 /nfs/dbraw/zinc/51/83/13/553518313.db2.gz ONCHINHEOZTJKM-BFLUCZKCSA-N 2 1 517.636 4.866 50 0 KJAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](CCc2ccccc2)C1 ZINC000014538296 553518310 /nfs/dbraw/zinc/51/83/10/553518310.db2.gz ONCHINHEOZTJKM-BFLUCZKCSA-N 2 1 517.636 4.866 50 0 KJAAMP C[N@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](CCc2ccccc2)C1 ZINC000014538296 553518307 /nfs/dbraw/zinc/51/83/07/553518307.db2.gz ONCHINHEOZTJKM-BFLUCZKCSA-N 2 1 517.636 4.866 50 0 KJAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](CCc2ccccc2)C1 ZINC000014538297 553518281 /nfs/dbraw/zinc/51/82/81/553518281.db2.gz ONCHINHEOZTJKM-GSLIJJQTSA-N 2 1 517.636 4.866 50 0 KJAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](CCc2ccccc2)C1 ZINC000014538297 553518279 /nfs/dbraw/zinc/51/82/79/553518279.db2.gz ONCHINHEOZTJKM-GSLIJJQTSA-N 2 1 517.636 4.866 50 0 KJAAMP C[N@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](CCc2ccccc2)C1 ZINC000014538297 553518276 /nfs/dbraw/zinc/51/82/76/553518276.db2.gz ONCHINHEOZTJKM-GSLIJJQTSA-N 2 1 517.636 4.866 50 0 KJAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014740841 1067158828 /nfs/dbraw/zinc/15/88/28/1067158828.db2.gz DQQGHZHXCMTFJK-IWVFXYMLSA-N 2 1 516.661 4.656 50 0 KJAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014740841 1067158823 /nfs/dbraw/zinc/15/88/23/1067158823.db2.gz DQQGHZHXCMTFJK-IWVFXYMLSA-N 2 1 516.661 4.656 50 0 KJAAMP C[N@H+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014740841 1067158819 /nfs/dbraw/zinc/15/88/19/1067158819.db2.gz DQQGHZHXCMTFJK-IWVFXYMLSA-N 2 1 516.661 4.656 50 0 KJAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014740842 1067158718 /nfs/dbraw/zinc/15/87/18/1067158718.db2.gz DQQGHZHXCMTFJK-HFASVGIHSA-N 2 1 516.661 4.656 50 0 KJAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014740842 1067158716 /nfs/dbraw/zinc/15/87/16/1067158716.db2.gz DQQGHZHXCMTFJK-HFASVGIHSA-N 2 1 516.661 4.656 50 0 KJAAMP C[N@H+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014740842 1067158713 /nfs/dbraw/zinc/15/87/13/1067158713.db2.gz DQQGHZHXCMTFJK-HFASVGIHSA-N 2 1 516.661 4.656 50 0 KJAAMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741827 1067158527 /nfs/dbraw/zinc/15/85/27/1067158527.db2.gz UCONYMMITWJWII-IWVFXYMLSA-N 2 1 516.661 4.656 50 0 KJAAMP CC[NH+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741827 1067158521 /nfs/dbraw/zinc/15/85/21/1067158521.db2.gz UCONYMMITWJWII-IWVFXYMLSA-N 2 1 516.661 4.656 50 0 KJAAMP CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014741827 1067158516 /nfs/dbraw/zinc/15/85/16/1067158516.db2.gz UCONYMMITWJWII-IWVFXYMLSA-N 2 1 516.661 4.656 50 0 KJAAMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741828 1067158789 /nfs/dbraw/zinc/15/87/89/1067158789.db2.gz UCONYMMITWJWII-HFASVGIHSA-N 2 1 516.661 4.656 50 0 KJAAMP CC[NH+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014741828 1067158786 /nfs/dbraw/zinc/15/87/86/1067158786.db2.gz UCONYMMITWJWII-HFASVGIHSA-N 2 1 516.661 4.656 50 0 KJAAMP CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014741828 1067158784 /nfs/dbraw/zinc/15/87/84/1067158784.db2.gz UCONYMMITWJWII-HFASVGIHSA-N 2 1 516.661 4.656 50 0 KJAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014746220 553520038 /nfs/dbraw/zinc/52/00/38/553520038.db2.gz NCIHLODGBQIQQT-JBRSBNLGSA-N 2 1 503.609 4.823 50 0 KJAAMP C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014746220 553520037 /nfs/dbraw/zinc/52/00/37/553520037.db2.gz NCIHLODGBQIQQT-JBRSBNLGSA-N 2 1 503.609 4.823 50 0 KJAAMP C[N@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014746220 553520034 /nfs/dbraw/zinc/52/00/34/553520034.db2.gz NCIHLODGBQIQQT-JBRSBNLGSA-N 2 1 503.609 4.823 50 0 KJAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000014746221 553520078 /nfs/dbraw/zinc/52/00/78/553520078.db2.gz NCIHLODGBQIQQT-ARNLJNQMSA-N 2 1 503.609 4.823 50 0 KJAAMP C[NH+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[N@H+](Cc2ccccc2)C1 ZINC000014746221 553520075 /nfs/dbraw/zinc/52/00/75/553520075.db2.gz NCIHLODGBQIQQT-ARNLJNQMSA-N 2 1 503.609 4.823 50 0 KJAAMP C[N@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014746221 553520073 /nfs/dbraw/zinc/52/00/73/553520073.db2.gz NCIHLODGBQIQQT-ARNLJNQMSA-N 2 1 503.609 4.823 50 0 KJAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[N@H+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755378 553520448 /nfs/dbraw/zinc/52/04/48/553520448.db2.gz MFOCXRULVNJQMZ-RFYMFKDESA-N 2 1 500.687 4.661 50 0 KJAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[N@@H+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755378 553520445 /nfs/dbraw/zinc/52/04/45/553520445.db2.gz MFOCXRULVNJQMZ-RFYMFKDESA-N 2 1 500.687 4.661 50 0 KJAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[NH+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755378 553520443 /nfs/dbraw/zinc/52/04/43/553520443.db2.gz MFOCXRULVNJQMZ-RFYMFKDESA-N 2 1 500.687 4.661 50 0 KJAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[N@H+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755381 553520509 /nfs/dbraw/zinc/52/05/09/553520509.db2.gz MFOCXRULVNJQMZ-OYFGVDPJSA-N 2 1 500.687 4.661 50 0 KJAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[N@@H+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755381 553520505 /nfs/dbraw/zinc/52/05/05/553520505.db2.gz MFOCXRULVNJQMZ-OYFGVDPJSA-N 2 1 500.687 4.661 50 0 KJAAMP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[NH+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755381 553520504 /nfs/dbraw/zinc/52/05/04/553520504.db2.gz MFOCXRULVNJQMZ-OYFGVDPJSA-N 2 1 500.687 4.661 50 0 KJAAMP C[NH+](C)[C@@H]1CC[N@@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000014979451 553523262 /nfs/dbraw/zinc/52/32/62/553523262.db2.gz HFHWAAVQSANUOF-LMSSTIIKSA-N 2 1 502.678 4.860 50 0 KJAAMP C[NH+](C)[C@@H]1CC[N@H+](Cc2ccc3ccccc3c2)C[C@@H]1CCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000014979451 553523261 /nfs/dbraw/zinc/52/32/61/553523261.db2.gz HFHWAAVQSANUOF-LMSSTIIKSA-N 2 1 502.678 4.860 50 0 KJAAMP COc1ccc(CCNC(=O)CC[C@H]2C[N@@H+](Cc3ccc4ccccc4c3)CC[C@H]2[NH+](C)C)cc1OC ZINC000014992155 553524188 /nfs/dbraw/zinc/52/41/88/553524188.db2.gz CZBGFRACWRVIQP-WUFINQPMSA-N 2 1 503.687 4.748 50 0 KJAAMP COc1ccc(CCNC(=O)CC[C@H]2C[N@H+](Cc3ccc4ccccc4c3)CC[C@H]2[NH+](C)C)cc1OC ZINC000014992155 553524187 /nfs/dbraw/zinc/52/41/87/553524187.db2.gz CZBGFRACWRVIQP-WUFINQPMSA-N 2 1 503.687 4.748 50 0 KJAAMP CCCC[N@@H+](CCCNC(=O)C1=C(C)C(=O)OC12CC[NH+](Cc1ccccc1)CC2)Cc1ccccc1 ZINC000020531719 553670041 /nfs/dbraw/zinc/67/00/41/553670041.db2.gz FJOOIHQBKHGSEA-UHFFFAOYSA-N 2 1 503.687 4.703 50 0 biogenic KJAAMP CCC1=C[C@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536956 553682753 /nfs/dbraw/zinc/68/27/53/553682753.db2.gz GBABOYUKABKIAF-JKVZWNDSSA-N 2 1 778.947 4.754 50 0 world KJAAMP CCC1=C[C@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536956 553682748 /nfs/dbraw/zinc/68/27/48/553682748.db2.gz GBABOYUKABKIAF-JKVZWNDSSA-N 2 1 778.947 4.754 50 0 world KJAAMP CCC1=C[C@H]2C[N@@H+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536956 553682745 /nfs/dbraw/zinc/68/27/45/553682745.db2.gz GBABOYUKABKIAF-JKVZWNDSSA-N 2 1 778.947 4.754 50 0 world KJAAMP CCC1=C[C@@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536958 553682708 /nfs/dbraw/zinc/68/27/08/553682708.db2.gz GBABOYUKABKIAF-IELIFDKJSA-N 2 1 778.947 4.754 50 0 biogenic,world KJAAMP CCC1=C[C@@H]2C[NH+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536958 553682706 /nfs/dbraw/zinc/68/27/06/553682706.db2.gz GBABOYUKABKIAF-IELIFDKJSA-N 2 1 778.947 4.754 50 0 biogenic,world KJAAMP CCC1=C[C@@H]2C[N@@H+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536958 553682703 /nfs/dbraw/zinc/68/27/03/553682703.db2.gz GBABOYUKABKIAF-IELIFDKJSA-N 2 1 778.947 4.754 50 0 biogenic,world KJAAMP CCc1cc2c(cc1OC(=O)[C@H]([NH3+])CCSC)oc([C@H]([NH3+])CCSC)c(-c1nc(C)cs1)c2=O ZINC000097495033 553758949 /nfs/dbraw/zinc/75/89/49/553758949.db2.gz TUYRGSHHJWPQHN-IAGOWNOFSA-N 2 1 521.730 4.526 50 0 biogenic KJAAMP Cc1nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)nc(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1C ZINC000097956129 553836339 /nfs/dbraw/zinc/83/63/39/553836339.db2.gz QUPDETGGUWJXRB-UKTHLTGXSA-N 2 1 544.769 4.513 50 0 KJAAMP C[NH+]1CCN(c2nc(Nc3ccc(OC(F)(F)Cl)cc3)nc(N3CC[NH+](C45CC6CC(CC(C6)C4)C5)CC3)n2)CC1 ZINC000098005058 554056632 /nfs/dbraw/zinc/05/66/32/554056632.db2.gz CQWBCSIIJNFJJZ-UHFFFAOYSA-N 2 1 589.135 4.626 50 0 KJAAMP C[NH+](C)CCNC(=O)c1cccc(CSc2nc(-c3ccccc3)cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000098015106 554095827 /nfs/dbraw/zinc/09/58/27/554095827.db2.gz BLUUQCYXJUMRST-UHFFFAOYSA-N 2 1 610.784 4.778 50 0 KJAAMP O=C1C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000098044502 554128976 /nfs/dbraw/zinc/12/89/76/554128976.db2.gz POTHIAUAXXFKSJ-HEVIKAOCSA-N 2 1 618.778 4.860 50 0 KJAAMP COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000101345095 554737072 /nfs/dbraw/zinc/73/70/72/554737072.db2.gz RWDVEYOCMZFOJB-LITSAYRRSA-N 2 1 527.713 4.830 50 0 KJAAMP COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(C)cc2)CC1 ZINC000101345095 554737071 /nfs/dbraw/zinc/73/70/71/554737071.db2.gz RWDVEYOCMZFOJB-LITSAYRRSA-N 2 1 527.713 4.830 50 0 KJAAMP COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 ZINC000101345168 554737094 /nfs/dbraw/zinc/73/70/94/554737094.db2.gz MJFCZPIOXCGZSH-LITSAYRRSA-N 2 1 527.713 4.830 50 0 KJAAMP COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2cccc(C)c2)CC1 ZINC000101345168 554737093 /nfs/dbraw/zinc/73/70/93/554737093.db2.gz MJFCZPIOXCGZSH-LITSAYRRSA-N 2 1 527.713 4.830 50 0 KJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101417366 554766221 /nfs/dbraw/zinc/76/62/21/554766221.db2.gz HUOSIUBRPLRZQH-DEOSSOPVSA-N 2 1 554.110 4.983 50 0 KJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101417366 554766220 /nfs/dbraw/zinc/76/62/20/554766220.db2.gz HUOSIUBRPLRZQH-DEOSSOPVSA-N 2 1 554.110 4.983 50 0 KJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101417369 554766257 /nfs/dbraw/zinc/76/62/57/554766257.db2.gz HUOSIUBRPLRZQH-XMMPIXPASA-N 2 1 554.110 4.983 50 0 KJAAMP Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000101417369 554766256 /nfs/dbraw/zinc/76/62/56/554766256.db2.gz HUOSIUBRPLRZQH-XMMPIXPASA-N 2 1 554.110 4.983 50 0 KJAAMP COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000101626191 554811252 /nfs/dbraw/zinc/81/12/52/554811252.db2.gz YBKJZLHIGJFIII-LMSSTIIKSA-N 2 1 584.249 4.846 50 0 KJAAMP COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000101626191 554811250 /nfs/dbraw/zinc/81/12/50/554811250.db2.gz YBKJZLHIGJFIII-LMSSTIIKSA-N 2 1 584.249 4.846 50 0 KJAAMP O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)CN1Cc1ccc(Cl)cc1 ZINC000101871588 1066211274 /nfs/dbraw/zinc/21/12/74/1066211274.db2.gz FQURRVSIRQEZDI-KYJUHHDHSA-N 2 1 575.153 4.625 50 0 KJAAMP COc1ccc(C[NH+]2C[C@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133280 554887503 /nfs/dbraw/zinc/88/75/03/554887503.db2.gz QGAHIFNIGRPQCC-JBRSBNLGSA-N 2 1 563.661 4.840 50 0 KJAAMP COc1ccc(C[NH+]2C[C@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133280 554887501 /nfs/dbraw/zinc/88/75/01/554887501.db2.gz QGAHIFNIGRPQCC-JBRSBNLGSA-N 2 1 563.661 4.840 50 0 KJAAMP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133280 554887498 /nfs/dbraw/zinc/88/74/98/554887498.db2.gz QGAHIFNIGRPQCC-JBRSBNLGSA-N 2 1 563.661 4.840 50 0 KJAAMP COc1ccc(C[NH+]2C[C@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133284 554887593 /nfs/dbraw/zinc/88/75/93/554887593.db2.gz QGAHIFNIGRPQCC-ARNLJNQMSA-N 2 1 563.661 4.840 50 0 KJAAMP COc1ccc(C[NH+]2C[C@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133284 554887590 /nfs/dbraw/zinc/88/75/90/554887590.db2.gz QGAHIFNIGRPQCC-ARNLJNQMSA-N 2 1 563.661 4.840 50 0 KJAAMP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133284 554887587 /nfs/dbraw/zinc/88/75/87/554887587.db2.gz QGAHIFNIGRPQCC-ARNLJNQMSA-N 2 1 563.661 4.840 50 0 KJAAMP CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3ccc4ccccc4c3)CC2)CC1 ZINC000102695641 555011107 /nfs/dbraw/zinc/01/11/07/555011107.db2.gz YLCXWNFILJLTMJ-KYJUHHDHSA-N 2 1 543.781 4.599 50 0 KJAAMP O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H]([NH2+]C2CC[NH+](Cc3ccccc3)CC2)CN1Cc1cccc(Cl)c1 ZINC000102699420 1066225617 /nfs/dbraw/zinc/22/56/17/1066225617.db2.gz QPLWMTYRJGFBLK-KYJUHHDHSA-N 2 1 575.153 4.625 50 0 KJAAMP CN(Cc1cccs1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCN(c2ccccn2)CC1 ZINC000102710368 555016430 /nfs/dbraw/zinc/01/64/30/555016430.db2.gz DQSKPUWSVFKJTI-UHFFFAOYSA-N 2 1 556.688 4.898 50 0 KJAAMP C[N@@H+](Cc1cccs1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCN(c2ccccn2)CC1 ZINC000102710368 555016428 /nfs/dbraw/zinc/01/64/28/555016428.db2.gz DQSKPUWSVFKJTI-UHFFFAOYSA-N 2 1 556.688 4.898 50 0 KJAAMP CC1(C)[C@H]2C[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[N@H+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@@]3(C)CC[C@@]213 ZINC000104919950 1066395200 /nfs/dbraw/zinc/39/52/00/1066395200.db2.gz MOZWAVUNSVZKLI-NRWGUWPASA-N 2 1 552.800 4.682 50 0 KJAAMP CC1(C)[C@H]2C[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[N@@H+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@@]3(C)CC[C@@]213 ZINC000104919950 1066395179 /nfs/dbraw/zinc/39/51/79/1066395179.db2.gz MOZWAVUNSVZKLI-NRWGUWPASA-N 2 1 552.800 4.682 50 0 KJAAMP CC1(C)[C@H]2C[NH+](C[C@H](O)COc3ccc(OC[C@H](O)C[N@@H+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@@]3(C)CC[C@@]213 ZINC000104919950 1066395163 /nfs/dbraw/zinc/39/51/63/1066395163.db2.gz MOZWAVUNSVZKLI-NRWGUWPASA-N 2 1 552.800 4.682 50 0 KJAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000200544968 1066505753 /nfs/dbraw/zinc/50/57/53/1066505753.db2.gz ZKVFSYNFGIZBIS-QVWWMRLHSA-N 2 1 541.736 4.684 50 0 KJAAMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000200544968 1066505746 /nfs/dbraw/zinc/50/57/46/1066505746.db2.gz ZKVFSYNFGIZBIS-QVWWMRLHSA-N 2 1 541.736 4.684 50 0 KJAAMP O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000200544968 1066505739 /nfs/dbraw/zinc/50/57/39/1066505739.db2.gz ZKVFSYNFGIZBIS-QVWWMRLHSA-N 2 1 541.736 4.684 50 0 KJAAMP CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000247971536 572251124 /nfs/dbraw/zinc/25/11/24/572251124.db2.gz DJNJSTDJCQQFER-NRFANRHFSA-N 2 1 524.507 4.554 50 0 KJAAMP CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000247971538 572251220 /nfs/dbraw/zinc/25/12/20/572251220.db2.gz DJNJSTDJCQQFER-OAQYLSRUSA-N 2 1 524.507 4.554 50 0 KJAAMP CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248012754 572252290 /nfs/dbraw/zinc/25/22/90/572252290.db2.gz RWOKSRQGVNUWSA-NRFANRHFSA-N 2 1 524.507 4.554 50 0 KJAAMP CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248012757 572252194 /nfs/dbraw/zinc/25/21/94/572252194.db2.gz RWOKSRQGVNUWSA-OAQYLSRUSA-N 2 1 524.507 4.554 50 0 KJAAMP CC(C)[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248031636 572252784 /nfs/dbraw/zinc/25/27/84/572252784.db2.gz XUHHORISVOJBIC-NRFANRHFSA-N 2 1 524.507 4.553 50 0 KJAAMP CC(C)[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248031642 572252795 /nfs/dbraw/zinc/25/27/95/572252795.db2.gz XUHHORISVOJBIC-OAQYLSRUSA-N 2 1 524.507 4.553 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000248214644 572256766 /nfs/dbraw/zinc/25/67/66/572256766.db2.gz FSFZYRLJOWHJBY-DEOSSOPVSA-N 2 1 508.110 4.894 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000248214645 572256801 /nfs/dbraw/zinc/25/68/01/572256801.db2.gz FSFZYRLJOWHJBY-XMMPIXPASA-N 2 1 508.110 4.894 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248215421 572256692 /nfs/dbraw/zinc/25/66/92/572256692.db2.gz GBCVQKOJAYDMIM-JOCHJYFZSA-N 2 1 538.534 4.944 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248215425 572256776 /nfs/dbraw/zinc/25/67/76/572256776.db2.gz GBCVQKOJAYDMIM-QFIPXVFZSA-N 2 1 538.534 4.944 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3cccc(Br)c3)CC2)CC1 ZINC000248216743 572256756 /nfs/dbraw/zinc/25/67/56/572256756.db2.gz GMZKURRXQCOEMY-UHFFFAOYSA-N 2 1 538.534 4.944 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248226395 572256705 /nfs/dbraw/zinc/25/67/05/572256705.db2.gz JJTASMZJJPRATA-JOCHJYFZSA-N 2 1 538.534 4.944 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248226398 572256781 /nfs/dbraw/zinc/25/67/81/572256781.db2.gz JJTASMZJJPRATA-QFIPXVFZSA-N 2 1 538.534 4.944 50 0 KJAAMP CCCC[NH+]1CCN(C(=O)C2CC[NH+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)CC2)CC1 ZINC000248230356 572256731 /nfs/dbraw/zinc/25/67/31/572256731.db2.gz KQJFEOQKNUERSK-UHFFFAOYSA-N 2 1 538.534 4.944 50 0 KJAAMP 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 ZINC000248337562 572258269 /nfs/dbraw/zinc/25/82/69/572258269.db2.gz QGHVACNSTKVODF-JZORGBIPSA-N 2 1 528.778 4.682 50 0 KJAAMP 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 ZINC000248337562 572258268 /nfs/dbraw/zinc/25/82/68/572258268.db2.gz QGHVACNSTKVODF-JZORGBIPSA-N 2 1 528.778 4.682 50 0 KJAAMP 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 ZINC000248337562 572258267 /nfs/dbraw/zinc/25/82/67/572258267.db2.gz QGHVACNSTKVODF-JZORGBIPSA-N 2 1 528.778 4.682 50 0 KJAAMP 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 ZINC000248337566 572258333 /nfs/dbraw/zinc/25/83/33/572258333.db2.gz QGHVACNSTKVODF-WGCYCPRVSA-N 2 1 528.778 4.682 50 0 KJAAMP 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 ZINC000248337566 572258331 /nfs/dbraw/zinc/25/83/31/572258331.db2.gz QGHVACNSTKVODF-WGCYCPRVSA-N 2 1 528.778 4.682 50 0 KJAAMP 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 ZINC000248337566 572258330 /nfs/dbraw/zinc/25/83/30/572258330.db2.gz QGHVACNSTKVODF-WGCYCPRVSA-N 2 1 528.778 4.682 50 0 KJAAMP C[NH+](CCNC(=O)CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)C1CCCCC1 ZINC000257180821 1066478708 /nfs/dbraw/zinc/47/87/08/1066478708.db2.gz DWEWXNJNRODFMM-UKRRFPHRSA-N 2 1 508.751 4.553 50 0 KJAAMP C[NH+](CCNC(=O)CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)C1CCCCC1 ZINC000257180821 1066478702 /nfs/dbraw/zinc/47/87/02/1066478702.db2.gz DWEWXNJNRODFMM-UKRRFPHRSA-N 2 1 508.751 4.553 50 0 KJAAMP C[N@@H+](CCNC(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)C1CCCCC1 ZINC000257180821 1066478697 /nfs/dbraw/zinc/47/86/97/1066478697.db2.gz DWEWXNJNRODFMM-UKRRFPHRSA-N 2 1 508.751 4.553 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257182562 1066478670 /nfs/dbraw/zinc/47/86/70/1066478670.db2.gz GREZRHBSQACBPX-VVHQHVLRSA-N 2 1 542.768 4.953 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CC[NH+](Cc2ccccc2)CC1 ZINC000257185518 1066373749 /nfs/dbraw/zinc/37/37/49/1066373749.db2.gz JNVXJJSYPWCRAH-TWXNZYBRSA-N 2 1 528.741 4.516 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CC[NH+](Cc2ccccc2)CC1 ZINC000257185518 1066373736 /nfs/dbraw/zinc/37/37/36/1066373736.db2.gz JNVXJJSYPWCRAH-TWXNZYBRSA-N 2 1 528.741 4.516 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCC[N@H+]1CCc2ccccc2C1 ZINC000257185556 1066374723 /nfs/dbraw/zinc/37/47/23/1066374723.db2.gz JPTBLGFPVIDPFR-HYVPQZRVSA-N 2 1 542.768 4.737 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000257185556 1066374709 /nfs/dbraw/zinc/37/47/09/1066374709.db2.gz JPTBLGFPVIDPFR-HYVPQZRVSA-N 2 1 542.768 4.737 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCC[NH+]1CCc2ccccc2C1 ZINC000257185556 1066374694 /nfs/dbraw/zinc/37/46/94/1066374694.db2.gz JPTBLGFPVIDPFR-HYVPQZRVSA-N 2 1 542.768 4.737 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](C[N@H+]1Cc1cccnc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257187735 1066374545 /nfs/dbraw/zinc/37/45/45/1066374545.db2.gz MATOWGQKOULHBG-VVHQHVLRSA-N 2 1 529.773 4.708 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](C[N@@H+]1Cc1cccnc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257187735 1066374527 /nfs/dbraw/zinc/37/45/27/1066374527.db2.gz MATOWGQKOULHBG-VVHQHVLRSA-N 2 1 529.773 4.708 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@H+]1Cc1cccnc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257187735 1066374513 /nfs/dbraw/zinc/37/45/13/1066374513.db2.gz MATOWGQKOULHBG-VVHQHVLRSA-N 3 1 529.773 4.708 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@@H+]1Cc1cccnc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257187735 1066374496 /nfs/dbraw/zinc/37/44/96/1066374496.db2.gz MATOWGQKOULHBG-VVHQHVLRSA-N 3 1 529.773 4.708 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](C[NH+]1Cc1cccnc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257187735 1066374478 /nfs/dbraw/zinc/37/44/78/1066374478.db2.gz MATOWGQKOULHBG-VVHQHVLRSA-N 3 1 529.773 4.708 50 0 KJAAMP COc1ccccc1OCCNC(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@H+]1Cc1ccccc1)[C@@H]23 ZINC000257188161 1066374242 /nfs/dbraw/zinc/37/42/42/1066374242.db2.gz MLUZSHSENMRSIY-QUULSXEQSA-N 2 1 505.703 4.736 50 0 KJAAMP COc1ccccc1OCCNC(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@@H+]1Cc1ccccc1)[C@@H]23 ZINC000257188161 1066374229 /nfs/dbraw/zinc/37/42/29/1066374229.db2.gz MLUZSHSENMRSIY-QUULSXEQSA-N 2 1 505.703 4.736 50 0 KJAAMP COc1ccccc1OCCNC(=O)CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000257188161 1066374213 /nfs/dbraw/zinc/37/42/13/1066374213.db2.gz MLUZSHSENMRSIY-QUULSXEQSA-N 2 1 505.703 4.736 50 0 KJAAMP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCC[NH+]1CCCCCC1 ZINC000257188320 1066479917 /nfs/dbraw/zinc/47/99/17/1066479917.db2.gz MONPUSOTLQLLJY-CIXDGQAGSA-N 2 1 508.751 4.554 50 0 KJAAMP Cc1nn(C)c(C)c1CCN(C)C(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@H+]1Cc1ccccc1)[C@@H]23 ZINC000257192432 1066374893 /nfs/dbraw/zinc/37/48/93/1066374893.db2.gz QQBLNKYKRWEYFA-RJPUKIMISA-N 2 1 505.751 4.583 50 0 KJAAMP Cc1nn(C)c(C)c1CCN(C)C(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@@H+]1Cc1ccccc1)[C@@H]23 ZINC000257192432 1066374878 /nfs/dbraw/zinc/37/48/78/1066374878.db2.gz QQBLNKYKRWEYFA-RJPUKIMISA-N 2 1 505.751 4.583 50 0 KJAAMP Cc1nn(C)c(C)c1CCN(C)C(=O)CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000257192432 1066374865 /nfs/dbraw/zinc/37/48/65/1066374865.db2.gz QQBLNKYKRWEYFA-RJPUKIMISA-N 2 1 505.751 4.583 50 0 KJAAMP COc1ccc(OC)c(CNC(=O)CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](C[N@H+]2Cc2ccccc2)[C@@H]34)c1 ZINC000257193011 1066374811 /nfs/dbraw/zinc/37/48/11/1066374811.db2.gz REEVSYKYEHAARF-DENCJKEESA-N 2 1 505.703 4.865 50 0 KJAAMP COc1ccc(OC)c(CNC(=O)CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](C[N@@H+]2Cc2ccccc2)[C@@H]34)c1 ZINC000257193011 1066374797 /nfs/dbraw/zinc/37/47/97/1066374797.db2.gz REEVSYKYEHAARF-DENCJKEESA-N 2 1 505.703 4.865 50 0 KJAAMP COc1ccc(OC)c(CNC(=O)CCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](C[NH+]2Cc2ccccc2)[C@@H]34)c1 ZINC000257193011 1066374784 /nfs/dbraw/zinc/37/47/84/1066374784.db2.gz REEVSYKYEHAARF-DENCJKEESA-N 2 1 505.703 4.865 50 0 KJAAMP COC(=O)CC[C@H]1C[N@@H+](CCc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299761101 572134740 /nfs/dbraw/zinc/13/47/40/572134740.db2.gz UVBAUOGHDZIUAE-JYFHCDHNSA-N 2 1 503.609 4.714 50 0 KJAAMP CC[NH+]1CCC([NH2+][C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C/C=C/c3ccccc3)C2)CC1 ZINC000299770627 1066392578 /nfs/dbraw/zinc/39/25/78/1066392578.db2.gz XDTFEVNYUAFZLA-KPDMQJOWSA-N 2 1 569.716 4.584 50 0 KJAAMP Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCC[NH+](C)C)cc1)n2CC[NH+]1CCOCC1 ZINC000526061586 1066218402 /nfs/dbraw/zinc/21/84/02/1066218402.db2.gz HCDQWCDANVEBQR-UHFFFAOYSA-N 2 1 531.701 4.756 50 0 KJAAMP CC1(C)[C@H]2C[N@H+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[NH+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@]3(C)CC[C@@]213 ZINC000828588530 1066504836 /nfs/dbraw/zinc/50/48/36/1066504836.db2.gz MOZWAVUNSVZKLI-RPWHKCRPSA-N 2 1 552.800 4.682 50 0 KJAAMP CC1(C)[C@H]2C[N@@H+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[NH+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@]3(C)CC[C@@]213 ZINC000828588530 1066504830 /nfs/dbraw/zinc/50/48/30/1066504830.db2.gz MOZWAVUNSVZKLI-RPWHKCRPSA-N 2 1 552.800 4.682 50 0 KJAAMP CC1(C)[C@H]2C[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[N@@H+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@]3(C)CC[C@@]213 ZINC000828588530 1066504819 /nfs/dbraw/zinc/50/48/19/1066504819.db2.gz MOZWAVUNSVZKLI-RPWHKCRPSA-N 2 1 552.800 4.682 50 0 KJAAMP