smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(=O)N2CCC([N@H+]3CCc4ccccc4C3)CC2)c(=O)[nH]c1=O ZINC000217439564 206362805 /nfs/dbraw/zinc/36/28/05/206362805.db2.gz XGMAIHZJCSWCGN-UHFFFAOYSA-N 1 1 368.437 0.737 50 70 FCIAMO Cc1nc2c(c(=O)n1C)CN(C(=O)C1([NH+]3CCOCC3)CCCCC1)C2 ZINC000217613538 206364040 /nfs/dbraw/zinc/36/40/40/206364040.db2.gz XMEYMSXRNVOHFY-UHFFFAOYSA-N 1 1 360.458 0.966 50 70 FCIAMO CN(C[C@H]1Cc2ccccc2C[N@H+]1C)C(=O)c1c[nH]c2ncnn2c1=O ZINC000217575258 206364873 /nfs/dbraw/zinc/36/48/73/206364873.db2.gz OTXZPRPCPCNVEJ-CQSZACIVSA-N 1 1 352.398 0.546 50 70 FCIAMO CCc1[nH+]ccn1CCC(=O)NC1CCN(C(=O)N2CCOCC2)CC1 ZINC000217084503 488441558 /nfs/dbraw/zinc/44/15/58/488441558.db2.gz MBVUJGGGHOUQFM-UHFFFAOYSA-N 1 1 363.462 0.868 50 70 FCIAMO CNc1cc[nH+]c(N2CCCn3nc([C@H](O)c4ccnn4C)cc3C2)n1 ZINC000218117797 206367258 /nfs/dbraw/zinc/36/72/58/206367258.db2.gz JCVZQLKERIGTML-INIZCTEOSA-N 1 1 354.418 0.940 50 70 FCIAMO O=C(C1CC[NH+](Cc2ccco2)CC1)N1CCN(Cc2nnc[nH]2)CC1 ZINC000216914980 526302880 /nfs/dbraw/zinc/30/28/80/526302880.db2.gz UJSPUVWTHIRPFK-UHFFFAOYSA-N 1 1 358.446 0.954 50 70 FCIAMO CCc1[nH+]ccn1CCC(=O)N1CCN(c2ccnc3nncn32)CC1 ZINC000217174086 522583128 /nfs/dbraw/zinc/58/31/28/522583128.db2.gz PBPVQANCJRZAAZ-UHFFFAOYSA-N 1 1 354.418 0.622 50 70 FCIAMO O=C(COc1ccc2nncn2n1)N[C@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000218568275 526973011 /nfs/dbraw/zinc/97/30/11/526973011.db2.gz BMIRKKJQMDSCGS-HNNXBMFYSA-N 1 1 367.413 0.679 50 70 FCIAMO O=C(COc1ccc2nncn2n1)N[C@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000218568275 526973014 /nfs/dbraw/zinc/97/30/14/526973014.db2.gz BMIRKKJQMDSCGS-HNNXBMFYSA-N 1 1 367.413 0.679 50 70 FCIAMO COc1ccc(-c2nc3c([nH]2)CN(CC(=O)N2CC[NH+](C)CC2)CC3)cn1 ZINC000218600743 206372445 /nfs/dbraw/zinc/37/24/45/206372445.db2.gz YUSIMOQZGNHBNI-UHFFFAOYSA-N 1 1 370.457 0.612 50 70 FCIAMO O=C(c1cnccn1)N1CCC([N@H+]2CCCn3nc(CO)cc3C2)CC1 ZINC000217039064 206363362 /nfs/dbraw/zinc/36/33/62/206363362.db2.gz AHJFOVUTFZAHDG-UHFFFAOYSA-N 1 1 356.430 0.676 50 70 FCIAMO Cc1n[nH]c(C)c1[C@@H]([NH3+])C(=O)N1CCN(c2ccc3nccn3n2)CC1 ZINC000217750573 132272469 /nfs/dbraw/zinc/27/24/69/132272469.db2.gz KNZSGQSLOGJHKI-MRXNPFEDSA-N 1 1 354.418 0.418 50 70 FCIAMO Cc1nc(C2CCN(C(=O)CC[N@@H+](C)[C@@H]3CCS(=O)(=O)C3)CC2)no1 ZINC000217364087 526776074 /nfs/dbraw/zinc/77/60/74/526776074.db2.gz RLUDLVGFPMPKCB-CQSZACIVSA-N 1 1 370.475 0.593 50 70 FCIAMO Cc1nc(C2CCN(C(=O)CC[N@H+](C)[C@@H]3CCS(=O)(=O)C3)CC2)no1 ZINC000217364087 526776082 /nfs/dbraw/zinc/77/60/82/526776082.db2.gz RLUDLVGFPMPKCB-CQSZACIVSA-N 1 1 370.475 0.593 50 70 FCIAMO CN(CC(=O)N1CCC2(CC1)C(=O)NCCC[N@@H+]2C)Cc1cccnc1 ZINC000217180679 522429801 /nfs/dbraw/zinc/42/98/01/522429801.db2.gz KEOAZJRBSSXPHP-UHFFFAOYSA-N 1 1 359.474 0.326 50 70 FCIAMO CN(C[C@@H]1Cc2ccccc2C[N@H+]1C)C(=O)c1c[nH]c2ncnn2c1=O ZINC000217575161 488442276 /nfs/dbraw/zinc/44/22/76/488442276.db2.gz OTXZPRPCPCNVEJ-AWEZNQCLSA-N 1 1 352.398 0.546 50 70 FCIAMO Cc1[nH+]ccn1CCNC(=O)C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000218224507 527425696 /nfs/dbraw/zinc/42/56/96/527425696.db2.gz LXZALAABOSERMO-INIZCTEOSA-N 1 1 369.425 0.861 50 70 FCIAMO Cc1cccc(=O)n1CCCNC(=O)CC[N@@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000217617505 524154999 /nfs/dbraw/zinc/15/49/99/524154999.db2.gz BYVGIBIUKXGROH-HNNXBMFYSA-N 1 1 369.487 0.172 50 70 FCIAMO Cc1cccc(=O)n1CCCNC(=O)CC[N@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000217617505 524155009 /nfs/dbraw/zinc/15/50/09/524155009.db2.gz BYVGIBIUKXGROH-HNNXBMFYSA-N 1 1 369.487 0.172 50 70 FCIAMO CNS(=O)(=O)c1cc(C(=O)N2CCN(c3cc(C)cc[nH+]3)CC2)co1 ZINC000159833941 488788080 /nfs/dbraw/zinc/78/80/80/488788080.db2.gz OVJUVUUVUUTFKF-UHFFFAOYSA-N 1 1 364.427 0.854 50 70 FCIAMO CCc1[nH+]ccn1CCC(=O)N1CCN(c2cc(C)nc3ncnn32)CC1 ZINC000217402315 522583000 /nfs/dbraw/zinc/58/30/00/522583000.db2.gz ZTGDRWDBZKARTJ-UHFFFAOYSA-N 1 1 368.445 0.931 50 70 FCIAMO COc1ccc(S(N)(=O)=O)cc1C(=O)NCCNc1[nH+]cccc1C ZINC000218753591 488443350 /nfs/dbraw/zinc/44/33/50/488443350.db2.gz HKTPYGNYBOBHKP-UHFFFAOYSA-N 1 1 364.427 0.888 50 70 FCIAMO CNc1cc[nH+]c(N2CCCn3nc([C@@H](O)c4ccnn4C)cc3C2)n1 ZINC000218117720 488442728 /nfs/dbraw/zinc/44/27/28/488442728.db2.gz JCVZQLKERIGTML-MRXNPFEDSA-N 1 1 354.418 0.940 50 70 FCIAMO O=C(COc1ccc2nncn2n1)N[C@@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000218568203 526973319 /nfs/dbraw/zinc/97/33/19/526973319.db2.gz BMIRKKJQMDSCGS-OAHLLOKOSA-N 1 1 367.413 0.679 50 70 FCIAMO O=C(COc1ccc2nncn2n1)N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000218568203 526973324 /nfs/dbraw/zinc/97/33/24/526973324.db2.gz BMIRKKJQMDSCGS-OAHLLOKOSA-N 1 1 367.413 0.679 50 70 FCIAMO C[NH+]1CCN(C(=O)c2ccnc(N3CCn4nc(CO)cc4C3)c2)CC1 ZINC000217417322 132271959 /nfs/dbraw/zinc/27/19/59/132271959.db2.gz TWQSGDQKXJMQSP-UHFFFAOYSA-N 1 1 356.430 0.178 50 70 FCIAMO O=C([C@H]1CCC[N@@H+](Cc2ccco2)C1)N1CCN(c2ncc[nH]c2=O)CC1 ZINC000217440852 526537393 /nfs/dbraw/zinc/53/73/93/526537393.db2.gz FFTZCRPTERFOQE-HNNXBMFYSA-N 1 1 371.441 0.924 50 70 FCIAMO O=C([C@@H]1CCC[N@@H+](Cc2ccco2)C1)N1CCN(c2ncc[nH]c2=O)CC1 ZINC000217440787 526469350 /nfs/dbraw/zinc/46/93/50/526469350.db2.gz FFTZCRPTERFOQE-OAHLLOKOSA-N 1 1 371.441 0.924 50 70 FCIAMO NC(=O)C1([NH+]2CCCCC2)CCN(c2cc(C3CC(O)C3)nc(N)n2)CC1 ZINC000218568572 132273339 /nfs/dbraw/zinc/27/33/39/132273339.db2.gz RHVFLOCLBUECSU-UHFFFAOYSA-N 1 1 374.489 0.607 50 70 FCIAMO COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000218544664 524396116 /nfs/dbraw/zinc/39/61/16/524396116.db2.gz GYBSPNIZJNWIKU-HNNXBMFYSA-N 1 1 360.414 0.674 50 70 FCIAMO CN1CC[N@@H+](C)[C@@H](CC(=O)N2CCc3nnc(-c4ccccc4)n3CC2)C1 ZINC000217386263 488442390 /nfs/dbraw/zinc/44/23/90/488442390.db2.gz PBGFFWMYYDBMED-KRWDZBQOSA-N 1 1 368.485 0.966 50 70 FCIAMO CN1CC[N@H+](C)C[C@@H]1CC(=O)N1CCc2nnc(-c3ccccc3)n2CC1 ZINC000217386263 488442392 /nfs/dbraw/zinc/44/23/92/488442392.db2.gz PBGFFWMYYDBMED-KRWDZBQOSA-N 1 1 368.485 0.966 50 70 FCIAMO CN1CC[N@@H+](C)C[C@@H]1CC(=O)N1CCc2nnc(-c3ccccc3)n2CC1 ZINC000217386263 488442395 /nfs/dbraw/zinc/44/23/95/488442395.db2.gz PBGFFWMYYDBMED-KRWDZBQOSA-N 1 1 368.485 0.966 50 70 FCIAMO Cc1cccc(=O)n1CCCNC(=O)CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000217617423 524155382 /nfs/dbraw/zinc/15/53/82/524155382.db2.gz BYVGIBIUKXGROH-OAHLLOKOSA-N 1 1 369.487 0.172 50 70 FCIAMO Cc1cccc(=O)n1CCCNC(=O)CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000217617423 524155386 /nfs/dbraw/zinc/15/53/86/524155386.db2.gz BYVGIBIUKXGROH-OAHLLOKOSA-N 1 1 369.487 0.172 50 70 FCIAMO C[N@H+]1CCCN(CC(=O)NCCc2csc(-c3ncccn3)n2)CC1 ZINC000218004898 523806059 /nfs/dbraw/zinc/80/60/59/523806059.db2.gz IDRIWFGQAIBYQY-UHFFFAOYSA-N 1 1 360.487 0.896 50 70 FCIAMO Cc1nc(C2CCN(C(=O)CC[N@@H+](C)[C@H]3CCS(=O)(=O)C3)CC2)no1 ZINC000217364176 526775795 /nfs/dbraw/zinc/77/57/95/526775795.db2.gz RLUDLVGFPMPKCB-AWEZNQCLSA-N 1 1 370.475 0.593 50 70 FCIAMO Cc1nc(C2CCN(C(=O)CC[N@H+](C)[C@H]3CCS(=O)(=O)C3)CC2)no1 ZINC000217364176 526775799 /nfs/dbraw/zinc/77/57/99/526775799.db2.gz RLUDLVGFPMPKCB-AWEZNQCLSA-N 1 1 370.475 0.593 50 70 FCIAMO Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)N1CCN(c2ccc3nccn3n2)CC1 ZINC000217750653 132272453 /nfs/dbraw/zinc/27/24/53/132272453.db2.gz KNZSGQSLOGJHKI-INIZCTEOSA-N 1 1 354.418 0.418 50 70 FCIAMO