smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NNC(=O)[C@H]1CCCc2[nH]ncc21)c1cccc(-c2nn[nH]n2)c1 ZINC000823273577 946386936 /nfs/dbraw/zinc/38/69/36/946386936.db2.gz RCLAWXPHOMNXGQ-NSHDSACASA-N 0 2 352.358 0.471 20 50 FCGDLN CC[C@H](C(=O)[O-])[N@H+](C)CC(=O)NNC(=O)c1cc(Cl)ccc1OC ZINC000844837487 955680361 /nfs/dbraw/zinc/68/03/61/955680361.db2.gz GFQWLFXXAMZEAZ-LLVKDONJSA-N 0 2 357.794 0.905 20 50 FCGDLN CC[C@H](C(=O)[O-])[N@@H+](C)CC(=O)NNC(=O)c1cc(Cl)ccc1OC ZINC000844837487 955680364 /nfs/dbraw/zinc/68/03/64/955680364.db2.gz GFQWLFXXAMZEAZ-LLVKDONJSA-N 0 2 357.794 0.905 20 50 FCGDLN C[C@@H](CNC(=O)NNc1cccc(C(=O)[O-])c1F)[NH+]1CCN(C)CC1 ZINC001592676656 979096858 /nfs/dbraw/zinc/09/68/58/979096858.db2.gz UBUWNTHRUVRIBF-NSHDSACASA-N 0 2 353.398 0.786 20 50 FCGDLN COC(C[N@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccc(C)cc1)OC ZINC001599048266 999167368 /nfs/dbraw/zinc/16/73/68/999167368.db2.gz QZKRVRXCABXSPY-UHFFFAOYSA-N 0 2 367.402 0.152 20 50 FCGDLN COC(C[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)c1ccc(C)cc1)OC ZINC001599048266 999167369 /nfs/dbraw/zinc/16/73/69/999167369.db2.gz QZKRVRXCABXSPY-UHFFFAOYSA-N 0 2 367.402 0.152 20 50 FCGDLN CC(=O)N1CC[C@@](C)(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000823974749 608572710 /nfs/dbraw/zinc/57/27/10/608572710.db2.gz REUXRGGHXKHMBX-CQSZACIVSA-N 0 2 364.797 0.617 20 50 FCGDLN CN1CC[C@H](C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1=O ZINC000826021623 608573452 /nfs/dbraw/zinc/57/34/52/608573452.db2.gz AQQSRDZMRUTKCV-ZETCQYMHSA-N 0 2 350.770 0.227 20 50 FCGDLN CNC(=O)c1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000826067134 608574695 /nfs/dbraw/zinc/57/46/95/608574695.db2.gz CTJLCVZDQSJMCW-UHFFFAOYSA-N 0 2 373.764 0.427 20 50 FCGDLN NC(=O)NCCCCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826392714 608579184 /nfs/dbraw/zinc/57/91/84/608579184.db2.gz KGRLGAPNSKLDJX-UHFFFAOYSA-N 0 2 367.801 0.587 20 50 FCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cn2cccnc2n1 ZINC000826446004 608580296 /nfs/dbraw/zinc/58/02/96/608580296.db2.gz VAYNFJSKTSIWFS-UHFFFAOYSA-N 0 2 356.737 0.715 20 50 FCGDLN Cc1ccn2ncc(C(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)c2n1 ZINC000737437315 945066708 /nfs/dbraw/zinc/06/67/08/945066708.db2.gz UHQNTSROEJGKEZ-UHFFFAOYSA-N 0 2 363.341 0.293 20 50 FCGDLN COC(=O)c1ccc(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)s1 ZINC000736952356 944917710 /nfs/dbraw/zinc/91/77/10/944917710.db2.gz YCFNDWQWRQRXHQ-UHFFFAOYSA-N 0 2 372.366 0.790 20 50 FCGDLN COc1cc(-c2nn[nH]n2)ccc1OCC(=O)NNC(=O)c1ccc(C)o1 ZINC000821701454 945834433 /nfs/dbraw/zinc/83/44/33/945834433.db2.gz OXICZFWYAJJQMB-UHFFFAOYSA-N 0 2 372.341 0.617 20 50 FCGDLN Cc1nc(C)c(C(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)o1 ZINC000822428102 946090288 /nfs/dbraw/zinc/09/02/88/946090288.db2.gz ZLEZTRSTMMABPB-UHFFFAOYSA-N 0 2 357.330 0.312 20 50 FCGDLN Cc1onc(CC(=O)NNC(=O)c2cc3ccccc3o2)c1-c1nn[nH]n1 ZINC000826348597 948078088 /nfs/dbraw/zinc/07/80/88/948078088.db2.gz UXAPQMMCRSMMQD-UHFFFAOYSA-N 0 2 367.325 0.913 20 50 FCGDLN Nc1nc(Cl)cc(NNC(=O)COc2ccccc2-c2nn[nH]n2)n1 ZINC000826395971 948205952 /nfs/dbraw/zinc/20/59/52/948205952.db2.gz ARDZXNGLOIDAJD-UHFFFAOYSA-N 0 2 361.753 0.414 20 50 FCGDLN N#Cc1cccc(C(=O)NNC(=O)C[NH2+][C@H](C(=O)[O-])c2ccccc2)c1 ZINC000821340523 955500967 /nfs/dbraw/zinc/50/09/67/955500967.db2.gz KLFPFDZIDVLEKS-INIZCTEOSA-N 0 2 352.350 0.735 20 50 FCGDLN O=C([O-])C[C@H]1CSCC[N@@H+]1CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000833222335 601015005 /nfs/dbraw/zinc/01/50/05/601015005.db2.gz VWEQTJLSEMGACH-LBPRGKRZSA-N 0 2 371.846 0.993 20 50 FCGDLN O=C([O-])C[C@H]1CSCC[N@H+]1CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000833222335 601015009 /nfs/dbraw/zinc/01/50/09/601015009.db2.gz VWEQTJLSEMGACH-LBPRGKRZSA-N 0 2 371.846 0.993 20 50 FCGDLN CCNC(=O)CCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825471135 608574328 /nfs/dbraw/zinc/57/43/28/608574328.db2.gz NRXZPKRMCYMJSV-UHFFFAOYSA-N 0 2 352.786 0.665 20 50 FCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cnn2cccnc12 ZINC000826445615 608579154 /nfs/dbraw/zinc/57/91/54/608579154.db2.gz BOFOYKFGMOOHGO-UHFFFAOYSA-N 0 2 356.737 0.715 20 50 FCGDLN CCOC(=O)NCCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825523560 608579441 /nfs/dbraw/zinc/57/94/41/608579441.db2.gz QSAYZXLSIRKNIK-UHFFFAOYSA-N 0 2 368.785 0.885 20 50 FCGDLN COc1c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C)nn1C ZINC000826166525 608625572 /nfs/dbraw/zinc/62/55/72/608625572.db2.gz OSBJKFAVVXORLX-UHFFFAOYSA-N 0 2 363.769 0.723 20 50 FCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1(O)CCSCC1 ZINC000826444994 608628687 /nfs/dbraw/zinc/62/86/87/608628687.db2.gz BYCRSZPCSHYKLX-UHFFFAOYSA-N 0 2 355.811 0.616 20 50 FCGDLN NC(=O)c1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n1 ZINC000826393146 609419562 /nfs/dbraw/zinc/41/95/62/609419562.db2.gz DRBBWILJOQNBHI-UHFFFAOYSA-N 0 2 359.737 0.166 20 50 FCGDLN CN(C)C(=O)NNC(=O)c1occc1COc1cccc(-c2nn[nH]n2)c1 ZINC000736752379 944884540 /nfs/dbraw/zinc/88/45/40/944884540.db2.gz WOXLWDHRGYFPDL-UHFFFAOYSA-N 0 2 371.357 0.955 20 50 FCGDLN CCNc1nc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000821309038 945667627 /nfs/dbraw/zinc/66/76/27/945667627.db2.gz JPAJJRXCWMXQAL-UHFFFAOYSA-N 0 2 358.387 0.830 20 50 FCGDLN COC(=O)Cc1c(C(=O)OC)sc(N=CC(C#N)C#N)c1-c1nn[nH]n1 ZINC000821664010 945783210 /nfs/dbraw/zinc/78/32/10/945783210.db2.gz YQEVMLLRNFXWJW-UHFFFAOYSA-N 0 2 373.354 0.773 20 50 FCGDLN O=C(NNC(=O)[C@H]1CCCc2[nH]ncc21)c1ccc(-c2nn[nH]n2)cc1 ZINC000823273312 946377513 /nfs/dbraw/zinc/37/75/13/946377513.db2.gz JPLQVAQWFBMOCP-NSHDSACASA-N 0 2 352.358 0.471 20 50 FCGDLN C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)NNc1ccc(C(=O)[O-])c(F)c1 ZINC001592614802 978573574 /nfs/dbraw/zinc/57/35/74/978573574.db2.gz BHXYFHJQKPCGJN-NSHDSACASA-N 0 2 353.398 0.786 20 50 FCGDLN C[C@H](NC(=O)NNc1ccc(C(=O)[O-])c(F)c1)[C@H]1CN(C)CC[N@@H+]1C ZINC001593102273 993742396 /nfs/dbraw/zinc/74/23/96/993742396.db2.gz QVXRAKUOENLKIL-IINYFYTJSA-N 0 2 353.398 0.784 20 50 FCGDLN C[C@H](NC(=O)NNc1ccc(C(=O)[O-])c(F)c1)[C@H]1CN(C)CC[N@H+]1C ZINC001593102273 993742399 /nfs/dbraw/zinc/74/23/99/993742399.db2.gz QVXRAKUOENLKIL-IINYFYTJSA-N 0 2 353.398 0.784 20 50 FCGDLN C[C@H](NC(=O)NNc1ccc(C(=O)[O-])c(F)c1)[C@@H]1CN(C)CC[N@@H+]1C ZINC001593102272 993742602 /nfs/dbraw/zinc/74/26/02/993742602.db2.gz QVXRAKUOENLKIL-HZMBPMFUSA-N 0 2 353.398 0.784 20 50 FCGDLN C[C@H](NC(=O)NNc1ccc(C(=O)[O-])c(F)c1)[C@@H]1CN(C)CC[N@H+]1C ZINC001593102272 993742612 /nfs/dbraw/zinc/74/26/12/993742612.db2.gz QVXRAKUOENLKIL-HZMBPMFUSA-N 0 2 353.398 0.784 20 50 FCGDLN O=C(COC[C@@H]1CCCO1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826416596 608582019 /nfs/dbraw/zinc/58/20/19/608582019.db2.gz GTYASHSYGINBED-VIFPVBQESA-N 0 2 353.770 0.554 20 50 FCGDLN CCOC(=O)C1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1 ZINC000825492538 608625615 /nfs/dbraw/zinc/62/56/15/608625615.db2.gz GOLHEKRHHYFVBV-UHFFFAOYSA-N 0 2 351.754 0.702 20 50 FCGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc2nnnn2c1 ZINC000826445630 608628658 /nfs/dbraw/zinc/62/86/58/608628658.db2.gz CHNCLAXBHGSISX-UHFFFAOYSA-N 0 2 357.725 0.110 20 50 FCGDLN CCN1CCOC[C@H]1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825465145 608629283 /nfs/dbraw/zinc/62/92/83/608629283.db2.gz IVXUUAZHMFDEKY-VIFPVBQESA-N 0 2 352.786 0.079 20 50 FCGDLN CCOC(=O)c1cnc(=NNC(=O)c2ccc(-c3nn[nH]n3)nc2)[nH]c1C ZINC000825565483 609397006 /nfs/dbraw/zinc/39/70/06/609397006.db2.gz SKSOPFSSANXKGT-UHFFFAOYSA-N 0 2 369.345 0.294 20 50 FCGDLN CCOC(=O)NCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825523792 947214081 /nfs/dbraw/zinc/21/40/81/947214081.db2.gz UXNUGAHIIFJDBH-UHFFFAOYSA-N 0 2 354.758 0.494 20 50 FCGDLN CC[C@H](C)[N@H+](CC(=O)[O-])CC(=O)NNC(=O)c1ccc(OC)c(OC)c1 ZINC001594979151 982763892 /nfs/dbraw/zinc/76/38/92/982763892.db2.gz ALPGYJSJFAYTIU-NSHDSACASA-N 0 2 367.402 0.650 20 50 FCGDLN CC[C@H](C)[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)c1ccc(OC)c(OC)c1 ZINC001594979151 982763896 /nfs/dbraw/zinc/76/38/96/982763896.db2.gz ALPGYJSJFAYTIU-NSHDSACASA-N 0 2 367.402 0.650 20 50 FCGDLN CCO[C@@H]1C[C@]([NH2+]CC(=O)NNC(=O)c2cccs2)(C(=O)[O-])C1(C)C ZINC001596831933 985461383 /nfs/dbraw/zinc/46/13/83/985461383.db2.gz DEIDSKIYUDBIMA-BZNIZROVSA-N 0 2 369.443 0.757 20 50 FCGDLN CCC[N@H+](CC(=O)[O-])CC(=O)NNC(=O)c1cc(Cl)ccc1OC ZINC000829472941 604964319 /nfs/dbraw/zinc/96/43/19/604964319.db2.gz GHLBLRASNQLDMQ-UHFFFAOYSA-N 0 2 357.794 0.906 20 50 FCGDLN CCC[N@@H+](CC(=O)[O-])CC(=O)NNC(=O)c1cc(Cl)ccc1OC ZINC000829472941 604964322 /nfs/dbraw/zinc/96/43/22/604964322.db2.gz GHLBLRASNQLDMQ-UHFFFAOYSA-N 0 2 357.794 0.906 20 50 FCGDLN O=C(NNc1ncc(F)cn1)[C@@H]1CCCN1c1ccc(-c2nn[nH]n2)cc1 ZINC000826449895 608038252 /nfs/dbraw/zinc/03/82/52/608038252.db2.gz NTIGWRGIWNDBLI-ZDUSSCGKSA-N 0 2 369.364 0.908 20 50 FCGDLN C[C@@H](NC(=O)C(C)(C)C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824471411 608576968 /nfs/dbraw/zinc/57/69/68/608576968.db2.gz QFWVBTSZVFNGFW-SSDOTTSWSA-N 0 2 366.813 0.909 20 50 FCGDLN CCC(=O)N1CC[C@@H](C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000825034596 608581571 /nfs/dbraw/zinc/58/15/71/608581571.db2.gz MRVFHTGPKYIQLT-MRVPVSSYSA-N 0 2 364.797 0.617 20 50 FCGDLN CCOC(=O)c1cnc(=NNC(=O)c2ccc(-c3nn[nH]n3)cn2)[nH]c1C ZINC000825565558 609397046 /nfs/dbraw/zinc/39/70/46/609397046.db2.gz VKGCUWJKLDGHQN-UHFFFAOYSA-N 0 2 369.345 0.294 20 50 FCGDLN Cc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccccc2-c2nn[nH]n2)o1 ZINC000822226412 946005068 /nfs/dbraw/zinc/00/50/68/946005068.db2.gz RCQLIPQDYKYUCR-SNVBAGLBSA-N 0 2 356.342 0.997 20 50 FCGDLN CC[N@H+](CC(=O)NNC(=O)c1cc(Cl)ccc1OC)[C@H](C)C(=O)[O-] ZINC000852731087 955837083 /nfs/dbraw/zinc/83/70/83/955837083.db2.gz ZTXGFFGQFDTETQ-SECBINFHSA-N 0 2 357.794 0.905 20 50 FCGDLN CC[N@@H+](CC(=O)NNC(=O)c1cc(Cl)ccc1OC)[C@H](C)C(=O)[O-] ZINC000852731087 955837094 /nfs/dbraw/zinc/83/70/94/955837094.db2.gz ZTXGFFGQFDTETQ-SECBINFHSA-N 0 2 357.794 0.905 20 50 FCGDLN CC[N@H+](CC(=O)NNC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)C(=O)[O-] ZINC001603723815 974156167 /nfs/dbraw/zinc/15/61/67/974156167.db2.gz CTSSGLPEZPJVIR-JTQLQIEISA-N 0 2 353.375 0.260 20 50 FCGDLN CC[N@@H+](CC(=O)NNC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)C(=O)[O-] ZINC001603723815 974156170 /nfs/dbraw/zinc/15/61/70/974156170.db2.gz CTSSGLPEZPJVIR-JTQLQIEISA-N 0 2 353.375 0.260 20 50 FCGDLN C[C@H](CNC(=O)NNc1ccc(C(=O)[O-])c(F)c1)[NH+]1CCN(C)CC1 ZINC001592676628 979096700 /nfs/dbraw/zinc/09/67/00/979096700.db2.gz SPOJPSNXMPVPLW-LLVKDONJSA-N 0 2 353.398 0.786 20 50 FCGDLN CC[N@H+](CC(=O)NNC(=O)c1ccc(OC)c(OC)c1)C(C)(C)C(=O)[O-] ZINC001596207139 983594038 /nfs/dbraw/zinc/59/40/38/983594038.db2.gz OEYVIWKWDMXQKB-UHFFFAOYSA-N 0 2 367.402 0.650 20 50 FCGDLN CC[N@@H+](CC(=O)NNC(=O)c1ccc(OC)c(OC)c1)C(C)(C)C(=O)[O-] ZINC001596207139 983594039 /nfs/dbraw/zinc/59/40/39/983594039.db2.gz OEYVIWKWDMXQKB-UHFFFAOYSA-N 0 2 367.402 0.650 20 50 FCGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CCSC[C@H]2CC(=O)[O-])cc1 ZINC000832912282 601016607 /nfs/dbraw/zinc/01/66/07/601016607.db2.gz ZFZALOHKQYXGFZ-CYBMUJFWSA-N 0 2 351.428 0.648 20 50 FCGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+]2CCSC[C@H]2CC(=O)[O-])cc1 ZINC000832912282 601016609 /nfs/dbraw/zinc/01/66/09/601016609.db2.gz ZFZALOHKQYXGFZ-CYBMUJFWSA-N 0 2 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