smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N/C(=[NH+]/O)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)CCc4ccccc4)CC(=O)N32)CC1 ZINC000013440688 561712690 /nfs/dbraw/zinc/71/26/90/561712690.db2.gz ABIODAQQMHJYOO-PMACEKPBSA-N 1 1 506.629 -0.234 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026250130 561773917 /nfs/dbraw/zinc/77/39/17/561773917.db2.gz DFCJPPDAOZROBS-CRNKYVSFSA-N 1 1 685.790 -0.583 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026253811 561774522 /nfs/dbraw/zinc/77/45/22/561774522.db2.gz DFCJPPDAOZROBS-AUAHOFGGSA-N 1 1 685.790 -0.583 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)[NH+](C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026490410 561793161 /nfs/dbraw/zinc/79/31/61/561793161.db2.gz VUAYXTSOPUFFFY-LROMGURASA-N 1 1 689.859 -0.796 1 30 KBEFMO CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CC[NH+](C)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO ZINC000026577228 561801237 /nfs/dbraw/zinc/80/12/37/561801237.db2.gz QVSFXCPFXRMRPC-ZCNNSNEGSA-N 1 1 540.662 -0.164 1 30 KBEFMO CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026577614 561801876 /nfs/dbraw/zinc/80/18/76/561801876.db2.gz RLWOSGQNOKLOKP-DZUOILHNSA-N 1 1 699.817 -0.193 1 30 KBEFMO CSCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026578263 561802862 /nfs/dbraw/zinc/80/28/62/561802862.db2.gz VDEUVZJQPRWULE-DZUOILHNSA-N 1 1 731.884 -0.240 1 30 KBEFMO COCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579180 561804286 /nfs/dbraw/zinc/80/42/86/561804286.db2.gz SOPYHFQNBMKJEU-DZUOILHNSA-N 1 1 715.816 -0.957 1 30 KBEFMO N#CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579248 561804327 /nfs/dbraw/zinc/80/43/27/561804327.db2.gz ZDRWLGHFJFKMFH-DZUOILHNSA-N 1 1 710.800 -0.480 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579291 561804539 /nfs/dbraw/zinc/80/45/39/561804539.db2.gz OVIZBCMXCJAPHP-MNUOIFNESA-N 1 1 643.753 -0.761 1 30 KBEFMO CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026673289 561812982 /nfs/dbraw/zinc/81/29/82/561812982.db2.gz DFCJPPDAOZROBS-QUAHOIDUSA-N 1 1 685.790 -0.583 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=[NH2+])cc1)NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026717075 561814339 /nfs/dbraw/zinc/81/43/39/561814339.db2.gz QOMDWKCXWAFBDA-QORCZRPOSA-N 1 1 656.764 -0.118 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@]1(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1 ZINC000026824339 561821691 /nfs/dbraw/zinc/82/16/91/561821691.db2.gz MXPMNTOAZLMXKC-MRLKSMNNSA-N 1 1 711.828 -0.267 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@]1(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1 ZINC000026824345 561821733 /nfs/dbraw/zinc/82/17/33/561821733.db2.gz MXPMNTOAZLMXKC-VUXROXARSA-N 1 1 711.828 -0.267 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1 ZINC000026826013 561822025 /nfs/dbraw/zinc/82/20/25/561822025.db2.gz YXCLDFLLWJXJPD-LAJGZZDBSA-N 1 1 671.763 -0.453 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1 ZINC000026826413 561821966 /nfs/dbraw/zinc/82/19/66/561821966.db2.gz YXCLDFLLWJXJPD-LJWNLINESA-N 1 1 671.763 -0.453 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026826871 561822097 /nfs/dbraw/zinc/82/20/97/561822097.db2.gz KFJXIWLXGNVXSU-XJYHXZFBSA-N 1 1 699.817 -0.193 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026827285 561822292 /nfs/dbraw/zinc/82/22/92/561822292.db2.gz KFJXIWLXGNVXSU-KRCBVYEFSA-N 1 1 699.817 -0.193 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026828752 561822498 /nfs/dbraw/zinc/82/24/98/561822498.db2.gz LUHDZKBXWWFQLS-ORYMTKCHSA-N 1 1 724.827 -0.102 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026829515 561822716 /nfs/dbraw/zinc/82/27/16/561822716.db2.gz DOONUQVQAZPUIE-GCXHJFECSA-N 1 1 697.801 -0.357 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026829520 561822723 /nfs/dbraw/zinc/82/27/23/561822723.db2.gz DOONUQVQAZPUIE-KRCBVYEFSA-N 1 1 697.801 -0.357 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026830634 561822821 /nfs/dbraw/zinc/82/28/21/561822821.db2.gz FGCBZBMPOFJXID-DZUOILHNSA-N 1 1 701.789 -0.878 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026831561 561823062 /nfs/dbraw/zinc/82/30/62/561823062.db2.gz LUHDZKBXWWFQLS-MBEDZMRZSA-N 1 1 724.827 -0.102 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(F)cc3)CC(=O)N21)C(=O)c1nccs1 ZINC000026851652 561827288 /nfs/dbraw/zinc/82/72/88/561827288.db2.gz ZMFLEXYDURICTN-MUGJNUQGSA-N 1 1 572.667 -0.225 1 30 KBEFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(F)cc3)CC(=O)N21)C(=O)c1nccs1 ZINC000026851659 561827298 /nfs/dbraw/zinc/82/72/98/561827298.db2.gz ZMFLEXYDURICTN-HAGHYFMRSA-N 1 1 572.667 -0.225 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC(=O)N21)C(=O)c1nccs1 ZINC000026939062 561827950 /nfs/dbraw/zinc/82/79/50/561827950.db2.gz JQCDPHABYSAVRG-LEAZDLGRSA-N 1 1 570.676 -0.658 1 30 KBEFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3ccc(O)cc3)CC(=O)N21)C(=O)c1nccs1 ZINC000026939068 561827970 /nfs/dbraw/zinc/82/79/70/561827970.db2.gz JQCDPHABYSAVRG-FFGOWVMKSA-N 1 1 570.676 -0.658 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000027332048 561855250 /nfs/dbraw/zinc/85/52/50/561855250.db2.gz XYPLCUKJTSGWBA-CMOCDZPBSA-N 1 1 546.717 -0.358 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000027410032 561856142 /nfs/dbraw/zinc/85/61/42/561856142.db2.gz RVEQTQIYEKZNGG-IRGGMKSGSA-N 1 1 683.859 -0.908 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1 ZINC000027518271 561862167 /nfs/dbraw/zinc/86/21/67/561862167.db2.gz QCHDRYZBPCQQEM-AWCRTANDSA-N 1 1 685.790 -0.282 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O ZINC000027518830 561862649 /nfs/dbraw/zinc/86/26/49/561862649.db2.gz DNTXCPMOMVOUSI-DTXPUJKBSA-N 1 1 699.817 -0.239 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000027519591 561863180 /nfs/dbraw/zinc/86/31/80/561863180.db2.gz VLLQTUZQTQRGQL-LVIOGHJBSA-N 1 1 749.914 -0.139 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCNC(N)=[NH2+])CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027522728 561864626 /nfs/dbraw/zinc/86/46/26/561864626.db2.gz OJCGTUCBGQEMMX-AWCRTANDSA-N 1 1 685.790 -0.629 1 30 KBEFMO CC(=O)N(CCc1cnc[nH]1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027522922 561864598 /nfs/dbraw/zinc/86/45/98/561864598.db2.gz LQSYLOZZPPJYIZ-DTXPUJKBSA-N 1 1 699.817 -0.239 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000027550133 561867721 /nfs/dbraw/zinc/86/77/21/561867721.db2.gz QKWVDPQEOBTMLI-DYFQPDDQSA-N 1 1 735.862 -0.392 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000027552374 561868351 /nfs/dbraw/zinc/86/83/51/561868351.db2.gz VWURTPCZOHAGQI-DYFQPDDQSA-N 1 1 735.862 -0.392 1 30 KBEFMO NS(=O)(=O)CC[C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1 ZINC000027560711 561870614 /nfs/dbraw/zinc/87/06/14/561870614.db2.gz SOAVLPMWJJWLGT-NEWJYFPISA-N 1 1 617.754 -0.509 1 30 KBEFMO NS(=O)(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccccc1 ZINC000027562596 561871004 /nfs/dbraw/zinc/87/10/04/561871004.db2.gz SOAVLPMWJJWLGT-ZJZGAYNASA-N 1 1 617.754 -0.509 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027638796 561875003 /nfs/dbraw/zinc/87/50/03/561875003.db2.gz DFCJPPDAOZROBS-DZUOILHNSA-N 1 1 685.790 -0.583 1 30 in-vivo KBEFMO Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O ZINC000028259154 561912002 /nfs/dbraw/zinc/91/20/02/561912002.db2.gz VTTYRTQVGKYUDG-VXNXHJTFSA-N 1 1 582.706 -0.864 1 30 KBEFMO Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O ZINC000028262084 561912359 /nfs/dbraw/zinc/91/23/59/561912359.db2.gz VTTYRTQVGKYUDG-RBZQAINGSA-N 1 1 582.706 -0.864 1 30 KBEFMO Cc1cccc(C)c1C[C@@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O ZINC000028262389 561912322 /nfs/dbraw/zinc/91/23/22/561912322.db2.gz GKYITRXFIIFDSO-SMIHKQSGSA-N 1 1 566.707 -0.569 1 30 KBEFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O ZINC000028264828 561912512 /nfs/dbraw/zinc/91/25/12/561912512.db2.gz NWHQVSLALRZRQM-VXNXHJTFSA-N 1 1 582.706 -0.864 1 30 KBEFMO Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O ZINC000028264832 561912498 /nfs/dbraw/zinc/91/24/98/561912498.db2.gz GKYITRXFIIFDSO-VXNXHJTFSA-N 1 1 566.707 -0.569 1 30 KBEFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000028372024 561918453 /nfs/dbraw/zinc/91/84/53/561918453.db2.gz QEHLFBPFXMYDCC-VABKMULXSA-N 1 1 523.638 -0.144 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028475989 561928166 /nfs/dbraw/zinc/92/81/66/561928166.db2.gz OVIZBCMXCJAPHP-PGXSJUQOSA-N 1 1 643.753 -0.761 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029561243 562033202 /nfs/dbraw/zinc/03/32/02/562033202.db2.gz PXFSARXQQATMSX-LJWNLINESA-N 1 1 630.750 -0.259 1 30 KBEFMO CCN(CCc1ccncc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000040639462 562078686 /nfs/dbraw/zinc/07/86/86/562078686.db2.gz BLTIVXPEIGWQGC-FCHUYYIVSA-N 1 1 526.642 -0.597 1 30 KBEFMO CCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322600 562647691 /nfs/dbraw/zinc/64/76/91/562647691.db2.gz AKVLSTRULXJJDU-FCHUYYIVSA-N 1 1 556.624 -0.127 1 30 KBEFMO CCN(CCc1ccc([N+](=O)[O-])o1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322727 562647719 /nfs/dbraw/zinc/64/77/19/562647719.db2.gz YPRAPNWVOKQXIK-VQTJNVASSA-N 1 1 560.612 -0.491 1 30 KBEFMO CCN(CCc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322745 562647746 /nfs/dbraw/zinc/64/77/46/562647746.db2.gz PYVBGALRXLRBMZ-XZOQPEGZSA-N 1 1 570.651 -0.084 1 30 KBEFMO CCN(Cc1ccccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322766 562647707 /nfs/dbraw/zinc/64/77/07/562647707.db2.gz FLECRNOKZLWKOL-LEWJYISDSA-N 1 1 556.624 -0.127 1 30 KBEFMO CCN(C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O ZINC000043322794 562647748 /nfs/dbraw/zinc/64/77/48/562647748.db2.gz JXFSPLPZDQAQAO-YTFSRNRJSA-N 1 1 636.676 -0.120 1 30 KBEFMO CCN(CCc1ccc(C#N)cc1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043322817 562647727 /nfs/dbraw/zinc/64/77/27/562647727.db2.gz AIEHHUJYLGLTDN-BJKOFHAPSA-N 1 1 550.664 -0.121 1 30 KBEFMO CCN(CCc1ccccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043627866 562650324 /nfs/dbraw/zinc/65/03/24/562650324.db2.gz VZIMPWUWEUEDNH-FCHUYYIVSA-N 1 1 570.651 -0.084 1 30 KBEFMO CCN(C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000043628055 562650292 /nfs/dbraw/zinc/65/02/92/562650292.db2.gz RPKZIUAQPPCFRG-YTFSRNRJSA-N 1 1 603.124 -0.485 1 30 KBEFMO CCN(CCc1ccc([N+](=O)[O-])s1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043640931 562650432 /nfs/dbraw/zinc/65/04/32/562650432.db2.gz GBLSSWDHCJVWHM-VQTJNVASSA-N 1 1 576.680 -0.023 1 30 KBEFMO CCN(C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1cccc(F)c1)C(N)=O ZINC000043640964 562650410 /nfs/dbraw/zinc/65/04/10/562650410.db2.gz PRNQVCZAOVQLDE-YTFSRNRJSA-N 1 1 586.669 -0.999 1 30 KBEFMO CCN(C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccccc1F)C(N)=O ZINC000043640976 562650443 /nfs/dbraw/zinc/65/04/43/562650443.db2.gz ARUGQDUUJCXFSG-YTFSRNRJSA-N 1 1 586.669 -0.999 1 30 KBEFMO CCN(CCc1sccc1[N+](=O)[O-])C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000043641008 562650479 /nfs/dbraw/zinc/65/04/79/562650479.db2.gz SYOYRCRVFHBFNK-RBUKOAKNSA-N 1 1 576.680 -0.023 1 30 KBEFMO CCN(C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000043641029 562650490 /nfs/dbraw/zinc/65/04/90/562650490.db2.gz GMFKHTWVUKKFKW-YTFSRNRJSA-N 1 1 586.669 -0.999 1 30 KBEFMO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000049778277 562681144 /nfs/dbraw/zinc/68/11/44/562681144.db2.gz DVOPCPVMKCYODT-LHOYKQQOSA-N 1 1 646.815 -0.349 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049833573 562687918 /nfs/dbraw/zinc/68/79/18/562687918.db2.gz DBWQPEKZJYCIEE-ZXYZSCNASA-N 1 1 710.800 -0.502 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O ZINC000084651828 562746365 /nfs/dbraw/zinc/74/63/65/562746365.db2.gz MNPGXWWVUBHRNN-ZVBOOHQUSA-N 1 1 658.764 -0.838 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1Cc2ccccc2C[C@H]1C(N)=O ZINC000084671770 562748680 /nfs/dbraw/zinc/74/86/80/562748680.db2.gz MNPGXWWVUBHRNN-PUHABZHSSA-N 1 1 658.764 -0.838 1 30 KBEFMO CCN(CCc1ccco1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000095539973 562755416 /nfs/dbraw/zinc/75/54/16/562755416.db2.gz FBIKUEAUSQFVOK-LEWJYISDSA-N 1 1 515.615 -0.399 1 30 KBEFMO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O ZINC000095541515 562756158 /nfs/dbraw/zinc/75/61/58/562756158.db2.gz DRMPICVTICFOSQ-QDNWXXHKSA-N 1 1 808.023 -0.326 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095542275 562756587 /nfs/dbraw/zinc/75/65/87/562756587.db2.gz OSQWOUHAMJPFAS-YDPTYEFTSA-N 1 1 784.923 -0.378 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095543450 562757261 /nfs/dbraw/zinc/75/72/61/562757261.db2.gz DFCJPPDAOZROBS-AIQXTLEGSA-N 1 1 685.790 -0.583 1 30 KBEFMO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000095544806 562757881 /nfs/dbraw/zinc/75/78/81/562757881.db2.gz XVAQGWUQWXOFCW-PUEDFKRLSA-N 1 1 827.026 -0.203 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095564381 562764312 /nfs/dbraw/zinc/76/43/12/562764312.db2.gz LVACOVVOTCZAIW-KQFVITFDSA-N 1 1 770.896 -0.687 1 30 KBEFMO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O ZINC000095607252 562782676 /nfs/dbraw/zinc/78/26/76/562782676.db2.gz ZFEYSQRFTCQVQW-QDNWXXHKSA-N 1 1 808.023 -0.326 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(N)=O ZINC000095607580 562782870 /nfs/dbraw/zinc/78/28/70/562782870.db2.gz VGEQKPIZLOMRBH-SSNHPIBPSA-N 1 1 781.919 -0.015 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095607584 562782875 /nfs/dbraw/zinc/78/28/75/562782875.db2.gz DOAQTQYFNKQPTO-YGXYGYJOSA-N 1 1 814.949 -0.288 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095607589 562782853 /nfs/dbraw/zinc/78/28/53/562782853.db2.gz RFOJLIHUEQDUAJ-XFTNXAEASA-N 1 1 776.925 -0.625 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095608686 562783644 /nfs/dbraw/zinc/78/36/44/562783644.db2.gz LVACOVVOTCZAIW-JVVMDBNWSA-N 1 1 770.896 -0.687 1 30 KBEFMO NC(=[NH2+])NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CNC1=O ZINC000095609537 562783803 /nfs/dbraw/zinc/78/38/03/562783803.db2.gz VVQNNLDBIZYQRT-NPICMPDBSA-N 1 1 811.989 -0.026 1 30 KBEFMO CCCC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)NC#N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095610294 562784296 /nfs/dbraw/zinc/78/42/96/562784296.db2.gz WNPYLTHYJRFAPP-SSNHPIBPSA-N 1 1 781.923 -0.101 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095611571 562785122 /nfs/dbraw/zinc/78/51/22/562785122.db2.gz LVACOVVOTCZAIW-ORYMTKCHSA-N 1 1 770.896 -0.687 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095612058 562785201 /nfs/dbraw/zinc/78/52/01/562785201.db2.gz QALQZIUEBLVALT-YDPTYEFTSA-N 1 1 800.922 -0.678 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095612068 562785235 /nfs/dbraw/zinc/78/52/35/562785235.db2.gz PGJYWMVUWDKZMU-ORYMTKCHSA-N 1 1 805.341 -0.033 1 30 KBEFMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095612111 562785290 /nfs/dbraw/zinc/78/52/90/562785290.db2.gz KIFLITLQLYJCJB-ORYMTKCHSA-N 1 1 786.895 -0.981 1 30 KBEFMO CCN(CCc1ccccn1)C(=O)CNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000096880871 562796615 /nfs/dbraw/zinc/79/66/15/562796615.db2.gz ZHAKUUVBHHIFQD-FCHUYYIVSA-N 1 1 526.642 -0.597 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C[C@H]2CCCC[C@@H]21 ZINC000096902885 562797708 /nfs/dbraw/zinc/79/77/08/562797708.db2.gz IYLGSJULQPVTHE-QMBHAVLVSA-N 1 1 793.996 -0.108 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C[C@@H]2CCCC[C@@H]21 ZINC000096902886 562797700 /nfs/dbraw/zinc/79/77/00/562797700.db2.gz IYLGSJULQPVTHE-VGPFALITSA-N 1 1 793.996 -0.108 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096902887 562797717 /nfs/dbraw/zinc/79/77/17/562797717.db2.gz IYLGSJULQPVTHE-UFQITHBBSA-N 1 1 793.996 -0.108 1 30 KBEFMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1cccs1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096902888 562797740 /nfs/dbraw/zinc/79/77/40/562797740.db2.gz IYLGSJULQPVTHE-YABQZJHGSA-N 1 1 793.996 -0.108 1 30 KBEFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@]1(C(N)=O)CCc2ccccc2C1 ZINC000096902956 562797768 /nfs/dbraw/zinc/79/77/68/562797768.db2.gz FKKJYDBNNXYKOI-JPWDMULGSA-N 1 1 672.791 -0.748 1 30 KBEFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000137728411 562831496 /nfs/dbraw/zinc/83/14/96/562831496.db2.gz YHUCQCOKZSACOI-XUJYPJAKSA-N 1 1 640.786 -0.157 1 30 KBEFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000163300526 562849334 /nfs/dbraw/zinc/84/93/34/562849334.db2.gz VCIZJJJUWBAPMR-CRNKYVSFSA-N 1 1 697.801 -0.568 1 30 KBEFMO CC(=O)N[C@@H](CCCO/[NH+]=C/c1c(C)nn(C)c1N1CCOCC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000299863787 562893908 /nfs/dbraw/zinc/89/39/08/562893908.db2.gz LMAWMYCWIWAPQY-CKIYZWFUSA-N 1 1 750.899 -0.820 1 30 KBEFMO CC(=O)N[C@@H](CCCO/[NH+]=C/c1c(C)nn(C)c1N(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000299866623 562894696 /nfs/dbraw/zinc/89/46/96/562894696.db2.gz PERMLPXWYRWTHG-QHRRYZKOSA-N 1 1 708.862 -0.590 1 30 KBEFMO CC(C)[C@H](NC(=O)CNC1=[NH+][C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@H](CCC[NH3+])C(=O)[O-] ZINC000653873808 562916552 /nfs/dbraw/zinc/91/65/52/562916552.db2.gz PNSHWXHLPNMHFQ-NIMBFUQJSA-N 1 1 523.679 -0.427 1 30 KBEFMO CC[C@H](C)[C@H](NC(=O)CNC1=[NH+][C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@H](CCC[NH3+])C(=O)[O-] ZINC000653873823 562916550 /nfs/dbraw/zinc/91/65/50/562916550.db2.gz UMFRZZHHYKDKMQ-WDPSMDGFSA-N 1 1 537.706 -0.037 1 30 KBEFMO CC(C)C[C@@H](NC(=O)CNC1=[NH+][C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@H](CCC[NH3+])C(=O)[O-] ZINC000653880682 562916777 /nfs/dbraw/zinc/91/67/77/562916777.db2.gz SHVKDEUOQNPGGL-MERXZDIISA-N 1 1 537.706 -0.037 1 30 KBEFMO C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)[nH+]1 ZINC000095545816 562758289 /nfs/dbraw/zinc/75/82/89/562758289.db2.gz ICAKYBFVLALTJC-LQJZCPKCSA-N 1 1 824.989 -0.689 3 30 KBEFMO