smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N=NC=C(Br)Cc3ccccc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000001303831 553941184 /nfs/dbraw/zinc/94/11/84/553941184.db2.gz XDPZGGBQKUXZAE-OHVMPHGRSA-N 0 0 463.292 0.610 50 30 JCEARN Cn1c2nc(N=NC=C(Cl)Cc3ccc([N+](=O)[O-])cc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000002317272 554146351 /nfs/dbraw/zinc/14/63/51/554146351.db2.gz UVBNXCPWGFXOJA-AAQSAXBBSA-N 0 0 463.838 0.362 50 30 JCEARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000002691610 527310799 /nfs/dbraw/zinc/31/07/99/527310799.db2.gz BAUJGOMRSMPCSN-QZTJIDSGSA-N 0 0 494.620 0.796 50 30 JCEARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000002691612 527310141 /nfs/dbraw/zinc/31/01/41/527310141.db2.gz BAUJGOMRSMPCSN-MSOLQXFVSA-N 0 0 494.620 0.796 50 30 JCEARN COCCNS(=O)(=O)c1ccc2c(c1)C(=NN(C)C)c1cc(S(=O)(=O)NCCOC)ccc1-2 ZINC000002716157 554301683 /nfs/dbraw/zinc/30/16/83/554301683.db2.gz GUZPLKMEWJQJEK-UHFFFAOYSA-N 0 0 496.611 0.830 50 30 JCEARN CCN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(CC)C1=S ZINC000003180262 194235230 /nfs/dbraw/zinc/23/52/30/194235230.db2.gz WCUFMOFZIBCFJS-UHFFFAOYSA-N 0 0 453.546 0.471 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000003343094 194291600 /nfs/dbraw/zinc/29/16/00/194291600.db2.gz JOIPPPCKDIUYFD-UHFFFAOYSA-N 0 0 474.451 0.499 50 30 JCEARN COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1cccc(C#N)c1 ZINC000003450939 194329049 /nfs/dbraw/zinc/32/90/49/194329049.db2.gz LIADCRCCFFNTHM-UHFFFAOYSA-N 0 0 467.481 0.797 50 30 JCEARN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 ZINC000003871923 522737048 /nfs/dbraw/zinc/73/70/48/522737048.db2.gz HVFLCNVBZFFHBT-ZKDACBOMSA-O 0 0 481.580 0.055 50 30 fda JCEARN C/C(=N/NC(N)=S)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000004046038 194372161 /nfs/dbraw/zinc/37/21/61/194372161.db2.gz SJRJXKOCFMVACP-WGARJPEWSA-N 0 0 457.564 0.846 50 30 JCEARN COc1cc(/C=N/NC(N)=S)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000004195831 194383748 /nfs/dbraw/zinc/38/37/48/194383748.db2.gz WKXRPXJVBXDTPU-LPYMAVHISA-N 0 0 474.547 0.513 50 30 JCEARN C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3C[C@H]12 ZINC000004552235 194391885 /nfs/dbraw/zinc/39/18/85/194391885.db2.gz FZYOHMSABALXDR-SSJIEYJDSA-N 0 0 460.870 0.326 50 30 JCEARN C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3C[C@H]12 ZINC000004552237 194391893 /nfs/dbraw/zinc/39/18/93/194391893.db2.gz FZYOHMSABALXDR-VJPTYMSDSA-N 0 0 460.870 0.326 50 30 JCEARN COCCn1c(=O)[nH]c2cc(C(=O)NCCNc3ccc([N+](=O)[O-])cc3C#N)ccc2c1=O ZINC000004766625 522053964 /nfs/dbraw/zinc/05/39/64/522053964.db2.gz HZHUDMWLMSIHSM-UHFFFAOYSA-N 0 0 452.427 0.958 50 30 JCEARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000004767845 194398318 /nfs/dbraw/zinc/39/83/18/194398318.db2.gz BAUJGOMRSMPCSN-ROUUACIJSA-N 0 0 494.620 0.796 50 30 JCEARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000004767847 194398390 /nfs/dbraw/zinc/39/83/90/194398390.db2.gz BAUJGOMRSMPCSN-ZWKOTPCHSA-N 0 0 494.620 0.796 50 30 JCEARN CC(C)OC[C@H](O)Cn1c(NN=C2Cc3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917448 554495709 /nfs/dbraw/zinc/49/57/09/554495709.db2.gz JZVWPCQMASKPJQ-MWVPELEOSA-N 0 0 455.475 0.172 50 30 JCEARN CC(C)OC[C@@H](O)Cn1c(NN=C2Cc3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917466 554495772 /nfs/dbraw/zinc/49/57/72/554495772.db2.gz JZVWPCQMASKPJQ-VAOUYBGWSA-N 0 0 455.475 0.172 50 30 JCEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000006134581 194413123 /nfs/dbraw/zinc/41/31/23/194413123.db2.gz AMVMSFFLTIWERT-UHFFFAOYSA-N 0 0 482.522 0.441 50 30 JCEARN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1 ZINC000008035460 194437315 /nfs/dbraw/zinc/43/73/15/194437315.db2.gz HVFLCNVBZFFHBT-MXIUEBNSSA-O 0 0 481.580 0.055 50 30 JCEARN COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NOC(C)=O)cc1 ZINC000008497636 554600852 /nfs/dbraw/zinc/60/08/52/554600852.db2.gz VDQXTADBUUQYPM-PFAUGDHASA-N 0 0 469.443 0.662 50 30 JCEARN CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1 ZINC000008582321 569592044 /nfs/dbraw/zinc/59/20/44/569592044.db2.gz HVFLCNVBZFFHBT-UZDKNEDPSA-O 0 0 481.580 0.055 50 30 JCEARN CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@@H]12)c1csc(N)n1 ZINC000008582322 569592142 /nfs/dbraw/zinc/59/21/42/569592142.db2.gz HVFLCNVBZFFHBT-OOVFOTKISA-O 0 0 481.580 0.055 50 30 JCEARN COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N ZINC000008636672 522445321 /nfs/dbraw/zinc/44/53/21/522445321.db2.gz QITSMYQBAMPUSU-CQSZACIVSA-N 0 0 462.509 0.924 50 30 JCEARN COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N ZINC000008636673 522444848 /nfs/dbraw/zinc/44/48/48/522444848.db2.gz QITSMYQBAMPUSU-AWEZNQCLSA-N 0 0 462.509 0.924 50 30 JCEARN Nc1ncnc2c1nc(NN=Cc1c(Cl)cccc1Cl)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008636780 527573368 /nfs/dbraw/zinc/57/33/68/527573368.db2.gz DCVZMPNQAMHMMK-OOEQMFFZSA-N 0 0 454.274 0.773 50 30 JCEARN Nc1ncnc2c1nc(N=NCc1ccc(OC(=O)c3ccco3)cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008636783 527574853 /nfs/dbraw/zinc/57/48/53/527574853.db2.gz RCZVONGVPOGWCT-XDLCRJKDSA-N 0 0 495.452 0.278 50 30 JCEARN Cn1c2nc(N=NC=C(Cl)Cc3ccc([N+](=O)[O-])cc3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000008744162 527119506 /nfs/dbraw/zinc/11/95/06/527119506.db2.gz UVBNXCPWGFXOJA-VXJWBWTESA-N 0 0 463.838 0.362 50 30 JCEARN COCCn1c(N=NCc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008818018 554701478 /nfs/dbraw/zinc/70/14/78/554701478.db2.gz AFXRCIZOTYRZNO-UFWORHAWSA-N 0 0 467.280 0.992 50 30 JCEARN Nc1ncnc2c1nc(N=NCc1ccc(Br)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008818417 554702375 /nfs/dbraw/zinc/70/23/75/554702375.db2.gz NURMOILNLGAJAV-AMJCTQNPSA-N 0 0 464.280 0.229 50 30 biogenic JCEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000008858008 554754546 /nfs/dbraw/zinc/75/45/46/554754546.db2.gz SVAJLMPTYSKUQK-ADVGAGMGSA-N 0 0 499.574 0.950 50 30 JCEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858009 554754611 /nfs/dbraw/zinc/75/46/11/554754611.db2.gz SVAJLMPTYSKUQK-XFNCEPBJSA-N 0 0 499.574 0.950 50 30 JCEARN C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000008898960 554789792 /nfs/dbraw/zinc/78/97/92/554789792.db2.gz RBSSBUANEXXGMS-SNVBAGLBSA-N 0 0 466.545 0.108 50 30 JCEARN C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000008898965 554789790 /nfs/dbraw/zinc/78/97/90/554789790.db2.gz RBSSBUANEXXGMS-JTQLQIEISA-N 0 0 466.545 0.108 50 30 JCEARN C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000008937672 519200900 /nfs/dbraw/zinc/20/09/00/519200900.db2.gz OLANHRAQUSKWNI-CQSZACIVSA-N 0 0 481.600 0.646 50 30 JCEARN C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000008937677 519201059 /nfs/dbraw/zinc/20/10/59/519201059.db2.gz OLANHRAQUSKWNI-AWEZNQCLSA-N 0 0 481.600 0.646 50 30 JCEARN C=CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008965873 554841233 /nfs/dbraw/zinc/84/12/33/554841233.db2.gz BHQXYGZGFRUELT-UHFFFAOYSA-N 0 0 492.583 0.796 50 30 JCEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000008990060 554851822 /nfs/dbraw/zinc/85/18/22/554851822.db2.gz NXKANDSXAHTEHH-CQSZACIVSA-N 0 0 489.492 0.940 50 30 JCEARN Cc1ccccc1OC[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000008990061 525308686 /nfs/dbraw/zinc/30/86/86/525308686.db2.gz NXKANDSXAHTEHH-AWEZNQCLSA-N 0 0 489.492 0.940 50 30 JCEARN COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O ZINC000009076100 554887352 /nfs/dbraw/zinc/88/73/52/554887352.db2.gz DECZYPHDFFVWFF-KJLWTOSRSA-N 0 0 493.541 0.903 50 30 JCEARN COCCn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000009087286 522070012 /nfs/dbraw/zinc/07/00/12/522070012.db2.gz MKRFKHCRIRLYCR-UHFFFAOYSA-N 0 0 462.264 0.601 50 30 JCEARN CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N(CC)C1=S ZINC000009090394 521517417 /nfs/dbraw/zinc/51/74/17/521517417.db2.gz MHAOPGJEBZXEDH-UHFFFAOYSA-N 0 0 453.546 0.471 50 30 JCEARN COCc1cc(C)n(CC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c(=O)c1C#N ZINC000009096067 194527791 /nfs/dbraw/zinc/52/77/91/194527791.db2.gz BNTFLKZMXZNDGP-UHFFFAOYSA-N 0 0 473.555 0.895 50 30 JCEARN Cc1cccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009110693 524764935 /nfs/dbraw/zinc/76/49/35/524764935.db2.gz JJIOCJVEEROLFP-CQSZACIVSA-N 0 0 489.492 0.940 50 30 JCEARN Cc1cccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009110694 524759390 /nfs/dbraw/zinc/75/93/90/524759390.db2.gz JJIOCJVEEROLFP-AWEZNQCLSA-N 0 0 489.492 0.940 50 30 JCEARN Cc1ccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009110770 525439983 /nfs/dbraw/zinc/43/99/83/525439983.db2.gz JKRKSUIAHAAKQL-CQSZACIVSA-N 0 0 489.492 0.940 50 30 JCEARN Cc1ccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009110771 525432164 /nfs/dbraw/zinc/43/21/64/525432164.db2.gz JKRKSUIAHAAKQL-AWEZNQCLSA-N 0 0 489.492 0.940 50 30 JCEARN Cn1c2ncn(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)c2c(=O)n(C)c1=O ZINC000009120682 554913999 /nfs/dbraw/zinc/91/39/99/554913999.db2.gz RHQHJUGYLJYRMR-UHFFFAOYSA-N 0 0 470.511 0.818 50 30 JCEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c1=O ZINC000009125087 519165466 /nfs/dbraw/zinc/16/54/66/519165466.db2.gz KSJSLGRDVAJVAR-UHFFFAOYSA-N 0 0 483.934 0.086 50 30 JCEARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNS(=O)(=O)c1ccccc1C#N ZINC000009127315 194553788 /nfs/dbraw/zinc/55/37/88/194553788.db2.gz UCEVCZRXDRTNLR-UHFFFAOYSA-N 0 0 494.551 0.505 50 30 JCEARN CC(C)OC[C@H](O)Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009144902 518466991 /nfs/dbraw/zinc/46/69/91/518466991.db2.gz ZYNJRGMSYHBVKT-AQXNZCSYSA-N 0 0 459.463 0.954 50 30 JCEARN CC(C)OC[C@@H](O)Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009144903 518468840 /nfs/dbraw/zinc/46/88/40/518468840.db2.gz ZYNJRGMSYHBVKT-GIEPYWIESA-N 0 0 459.463 0.954 50 30 JCEARN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc(Br)c1O ZINC000009281341 521996811 /nfs/dbraw/zinc/99/68/11/521996811.db2.gz BAPFPISIDAZNIT-CNHKJKLMSA-N 0 0 453.253 0.338 50 30 JCEARN N#CCCN(C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 ZINC000009284633 526449874 /nfs/dbraw/zinc/44/98/74/526449874.db2.gz ACZAWMIJAXFSEH-UHFFFAOYSA-N 0 0 464.434 0.951 50 30 JCEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000009292734 527121442 /nfs/dbraw/zinc/12/14/42/527121442.db2.gz KYPAFFAYRRXPMV-AWEZNQCLSA-N 0 0 489.492 0.642 50 30 JCEARN Cn1c2nc(NN=C3C(=O)Nc4ccccc43)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000009292735 527121113 /nfs/dbraw/zinc/12/11/13/527121113.db2.gz KYPAFFAYRRXPMV-CQSZACIVSA-N 0 0 489.492 0.642 50 30 JCEARN O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(N3CCOCC3)[nH]c(N3CCOCC3)n1)OCO2 ZINC000009296496 527341511 /nfs/dbraw/zinc/34/15/11/527341511.db2.gz PVMIORQRBRXPHZ-RGVLZGJSSA-N 0 0 458.435 0.628 50 30 JCEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC#N ZINC000009296504 521996383 /nfs/dbraw/zinc/99/63/83/521996383.db2.gz WQBHSMPUTYAZPT-HZHRSRAPSA-N 0 0 454.491 0.902 50 30 JCEARN CCOc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Br)c1O ZINC000009310651 520642134 /nfs/dbraw/zinc/64/21/34/520642134.db2.gz IFKNESWFOSBEPB-AWQFTUOYSA-N 0 0 481.307 0.739 50 30 JCEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C1 ZINC000009373603 555135330 /nfs/dbraw/zinc/13/53/30/555135330.db2.gz LFXYBUBPOGYXBB-LLVKDONJSA-N 0 0 470.511 0.674 50 30 JCEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2C1 ZINC000009373604 194721173 /nfs/dbraw/zinc/72/11/73/194721173.db2.gz LFXYBUBPOGYXBB-NSHDSACASA-N 0 0 470.511 0.674 50 30 JCEARN Cn1c2nc(N=NCc3cc4c(cc3Br)OCO4)n(CCO)c2c(=O)n(C)c1=O ZINC000009428371 527120367 /nfs/dbraw/zinc/12/03/67/527120367.db2.gz FNJNRECXPVRMIX-FBCYGCLPSA-N 0 0 465.264 0.363 50 30 JCEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009444435 524968361 /nfs/dbraw/zinc/96/83/61/524968361.db2.gz HMPNPVUXCQLWQQ-YEEYNWEUSA-N 0 0 479.497 0.723 50 30 JCEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009444437 524973010 /nfs/dbraw/zinc/97/30/10/524973010.db2.gz HMPNPVUXCQLWQQ-KWJLSGNOSA-N 0 0 479.497 0.723 50 30 JCEARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c2)CC1 ZINC000009464003 555235209 /nfs/dbraw/zinc/23/52/09/555235209.db2.gz WCGVBADZHXTGGT-OAQYLSRUSA-N 0 0 464.544 0.751 50 30 JCEARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2)CC1 ZINC000009464006 555235191 /nfs/dbraw/zinc/23/51/91/555235191.db2.gz WCGVBADZHXTGGT-NRFANRHFSA-N 0 0 464.544 0.751 50 30 JCEARN CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000009508788 555295556 /nfs/dbraw/zinc/29/55/56/555295556.db2.gz WPJQJOAGGGDHPS-UHFFFAOYSA-N 0 0 462.553 0.955 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@@H]2CCCO2)CC1 ZINC000009512727 555302731 /nfs/dbraw/zinc/30/27/31/555302731.db2.gz HYGMYXCAXDHOHB-INIZCTEOSA-N 0 0 477.572 0.349 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C[C@H]2CCCO2)CC1 ZINC000009512728 555302667 /nfs/dbraw/zinc/30/26/67/555302667.db2.gz HYGMYXCAXDHOHB-MRXNPFEDSA-N 0 0 477.572 0.349 50 30 JCEARN C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009515010 555305965 /nfs/dbraw/zinc/30/59/65/555305965.db2.gz MNGBYAFNEPAHLK-HNNXBMFYSA-N 0 0 487.563 0.518 50 30 JCEARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009515012 555305884 /nfs/dbraw/zinc/30/58/84/555305884.db2.gz MNGBYAFNEPAHLK-OAHLLOKOSA-N 0 0 487.563 0.518 50 30 JCEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000009534980 555329226 /nfs/dbraw/zinc/32/92/26/555329226.db2.gz HZXUQDPMQQGTTA-UHFFFAOYSA-N 0 0 459.528 0.646 50 30 JCEARN CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)C1=O ZINC000009544258 520600235 /nfs/dbraw/zinc/60/02/35/520600235.db2.gz JUGJJYBITXYALR-UHFFFAOYSA-N 0 0 493.542 0.750 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000009581870 555388656 /nfs/dbraw/zinc/38/86/56/555388656.db2.gz AAZMQIJNADPBSE-UHFFFAOYSA-N 0 0 459.528 0.646 50 30 JCEARN COc1cc([C@@H]2OC(Cn3cnc4c3n(C)c(=O)n(C)c4=O)=NN2C(C)=O)ccc1OCC#N ZINC000009585475 522932144 /nfs/dbraw/zinc/93/21/44/522932144.db2.gz FPVQVQRIKFDSAX-FQEVSTJZSA-N 0 0 467.442 0.236 50 30 JCEARN COc1cc([C@H]2OC(Cn3cnc4c3n(C)c(=O)n(C)c4=O)=NN2C(C)=O)ccc1OCC#N ZINC000009585481 522964862 /nfs/dbraw/zinc/96/48/62/522964862.db2.gz FPVQVQRIKFDSAX-HXUWFJFHSA-N 0 0 467.442 0.236 50 30 JCEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O ZINC000009701701 518851209 /nfs/dbraw/zinc/85/12/09/518851209.db2.gz ZWTRCKLAZOIPGZ-UHFFFAOYSA-N 0 0 471.491 0.632 50 30 JCEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009713635 555440549 /nfs/dbraw/zinc/44/05/49/555440549.db2.gz ALWSDRNOICUOIB-UHFFFAOYSA-N 0 0 487.586 0.847 50 30 JCEARN N#Cc1c(N)n[nH]c1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009715144 555446476 /nfs/dbraw/zinc/44/64/76/555446476.db2.gz QRVUVXMVLAUNMF-UHFFFAOYSA-N 0 0 474.543 0.784 50 30 JCEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)ccc1O ZINC000009849174 521995499 /nfs/dbraw/zinc/99/54/99/521995499.db2.gz MLHCLWKAFRKURT-BMZJSHLCSA-N 0 0 460.491 0.380 50 30 JCEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)ccc1O ZINC000009849175 521996204 /nfs/dbraw/zinc/99/62/04/521996204.db2.gz MLHCLWKAFRKURT-DKNGMTOASA-N 0 0 460.491 0.380 50 30 JCEARN C=CCOC[C@@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849176 124201827 /nfs/dbraw/zinc/20/18/27/124201827.db2.gz NYXCQMPAXXQIOY-SFHVURJKSA-N 0 0 484.557 0.332 50 30 JCEARN C=CCOC[C@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849177 518995809 /nfs/dbraw/zinc/99/58/09/518995809.db2.gz NYXCQMPAXXQIOY-GOSISDBHSA-N 0 0 484.557 0.332 50 30 JCEARN C=CCOC[C@@H](O)Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849182 124201999 /nfs/dbraw/zinc/20/19/99/124201999.db2.gz JQIOUZVLHUZJPR-OHHQFBAHSA-N 0 0 471.474 0.742 50 30 JCEARN C=CCOC[C@H](O)Cn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849183 518996653 /nfs/dbraw/zinc/99/66/53/518996653.db2.gz JQIOUZVLHUZJPR-DXRSZSRVSA-N 0 0 471.474 0.742 50 30 JCEARN C=CCOC[C@@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009849212 124202117 /nfs/dbraw/zinc/20/21/17/124202117.db2.gz VAUFGUFGCMLJQT-KRWDZBQOSA-N 0 0 470.530 0.322 50 30 JCEARN C=CCOC[C@H](O)Cn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009849213 518996271 /nfs/dbraw/zinc/99/62/71/518996271.db2.gz VAUFGUFGCMLJQT-QGZVFWFLSA-N 0 0 470.530 0.322 50 30 JCEARN O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ncccn2)CC1 ZINC000009860403 195000945 /nfs/dbraw/zinc/00/09/45/195000945.db2.gz IAOMDCLODOGQPW-SJORKVTESA-N 0 0 458.569 0.929 50 30 JCEARN O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(c2ncccn2)CC1 ZINC000009860404 526751159 /nfs/dbraw/zinc/75/11/59/526751159.db2.gz IAOMDCLODOGQPW-IRXDYDNUSA-N 0 0 458.569 0.929 50 30 JCEARN O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ncccn2)CC1 ZINC000009860405 526750280 /nfs/dbraw/zinc/75/02/80/526750280.db2.gz IAOMDCLODOGQPW-IAGOWNOFSA-N 0 0 458.569 0.929 50 30 JCEARN O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(c2ncccn2)CC1 ZINC000009860406 526750574 /nfs/dbraw/zinc/75/05/74/526750574.db2.gz IAOMDCLODOGQPW-DLBZAZTESA-N 0 0 458.569 0.929 50 30 JCEARN N#Cc1c2n(c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c1=O)CCC2 ZINC000009873068 195007257 /nfs/dbraw/zinc/00/72/57/195007257.db2.gz CZKDPYRMXUABIK-UHFFFAOYSA-N 0 0 493.545 0.514 50 30 JCEARN COCCN(C(=O)COC(=O)C1(C#N)CCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009884311 523535666 /nfs/dbraw/zinc/53/56/66/523535666.db2.gz NSUCLYMFHQKDTH-UHFFFAOYSA-N 0 0 469.498 0.774 50 30 JCEARN CCOc1ccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1S(=O)(=O)N1CCCC1 ZINC000009951196 195033643 /nfs/dbraw/zinc/03/36/43/195033643.db2.gz YXMURAOWBQJELN-UHFFFAOYSA-N 0 0 487.538 0.650 50 30 JCEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 ZINC000010025441 518290092 /nfs/dbraw/zinc/29/00/92/518290092.db2.gz FGYLZPXIDYCOMU-UHFFFAOYSA-N 0 0 483.593 0.611 50 30 JCEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 ZINC000010026355 518287330 /nfs/dbraw/zinc/28/73/30/518287330.db2.gz PCMHMLXOXCZPTL-UHFFFAOYSA-N 0 0 483.593 0.611 50 30 JCEARN Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000010054604 555607464 /nfs/dbraw/zinc/60/74/64/555607464.db2.gz URYQIDJAHZIWFD-UHFFFAOYSA-N 0 0 495.565 0.782 50 30 JCEARN C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000010093090 519200024 /nfs/dbraw/zinc/20/00/24/519200024.db2.gz KZBZMVABTJAUSY-OAHLLOKOSA-N 0 0 478.596 0.826 50 30 JCEARN C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000010093095 519199879 /nfs/dbraw/zinc/19/98/79/519199879.db2.gz KZBZMVABTJAUSY-HNNXBMFYSA-N 0 0 478.596 0.826 50 30 JCEARN C=CCOC[C@@H](O)Cn1c(N=NC=CCc2ccc([N+](=O)[O-])o2)nc2c1c(=O)n(C)c(=O)n2C ZINC000010386423 124224447 /nfs/dbraw/zinc/22/44/47/124224447.db2.gz VWQGRKDEJMHHJU-SZLQNZIFSA-N 0 0 473.446 0.610 50 30 JCEARN C=CCOC[C@H](O)Cn1c(N=NC=CCc2ccc([N+](=O)[O-])o2)nc2c1c(=O)n(C)c(=O)n2C ZINC000010386426 518995866 /nfs/dbraw/zinc/99/58/66/518995866.db2.gz VWQGRKDEJMHHJU-IGLGXECQSA-N 0 0 473.446 0.610 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)CCn2nnc3ccccc32)CC1 ZINC000010508122 555721781 /nfs/dbraw/zinc/72/17/81/555721781.db2.gz INPCGODALYEREM-UHFFFAOYSA-N 0 0 460.541 0.639 50 30 JCEARN CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1=O ZINC000010855354 555743596 /nfs/dbraw/zinc/74/35/96/555743596.db2.gz WHIHAWZQQBZCGH-UHFFFAOYSA-N 0 0 485.566 0.313 50 30 JCEARN CC(C)Cn1c(N)c(C(=O)COC(=O)C2CCN(C=CC(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O ZINC000011345592 519487041 /nfs/dbraw/zinc/48/70/41/519487041.db2.gz ZURGPALJYYBFHT-RMKNXTFCSA-N 0 0 488.463 0.868 50 30 JCEARN COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S ZINC000011614286 555790700 /nfs/dbraw/zinc/79/07/00/555790700.db2.gz LNBIJOFIPOVGSR-ATVHPVEESA-N 0 0 477.612 0.527 50 30 JCEARN COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccc(OC)c(OC)c2)n(-c2ccccc2)c1=O ZINC000012273829 522746313 /nfs/dbraw/zinc/74/63/13/522746313.db2.gz DECZYPHDFFVWFF-HSVWJNBRSA-N 0 0 493.541 0.903 50 30 JCEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1 ZINC000012379687 519730804 /nfs/dbraw/zinc/73/08/04/519730804.db2.gz PARHTEBUFDRQTP-UHFFFAOYSA-N 0 0 490.498 0.865 50 30 JCEARN C=CCn1c(SCC(=O)NCc2ccc(C(=O)OCC)o2)nc2c1c(=O)n(C)c(=O)n2C ZINC000012411125 519208146 /nfs/dbraw/zinc/20/81/46/519208146.db2.gz NRRPNWUTOJHFNO-UHFFFAOYSA-N 0 0 461.500 0.798 50 30 JCEARN CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(S(C)(=O)=O)c1 ZINC000012561250 556054362 /nfs/dbraw/zinc/05/43/62/556054362.db2.gz MVOVZYKSJJWWDJ-UHFFFAOYSA-N 0 0 483.593 0.876 50 30 JCEARN N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)CC2)cc1 ZINC000012592376 556087878 /nfs/dbraw/zinc/08/78/78/556087878.db2.gz YFCBJLHIRCMOBC-UHFFFAOYSA-N 0 0 473.536 0.875 50 30 JCEARN C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2ccsc2c1=O ZINC000012642324 195071831 /nfs/dbraw/zinc/07/18/31/195071831.db2.gz HFBRASQWCYQTPD-CYBMUJFWSA-N 0 0 484.625 0.888 50 30 JCEARN C=CCn1c(SCC(=O)N(CC)CC(=O)N[C@H]2CCS(=O)(=O)C2)nc2ccsc2c1=O ZINC000012642339 195071875 /nfs/dbraw/zinc/07/18/75/195071875.db2.gz HFBRASQWCYQTPD-ZDUSSCGKSA-N 0 0 484.625 0.888 50 30 JCEARN CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000012688146 1070403956 /nfs/dbraw/zinc/40/39/56/1070403956.db2.gz LBJZLQHMLKMMOV-SXGWCWSVSA-N 0 0 453.498 0.360 50 30 JCEARN N#CC1(NC(=O)CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CCCCCC1 ZINC000012774683 556110771 /nfs/dbraw/zinc/11/07/71/556110771.db2.gz DUUUFWGHIMVJDR-UHFFFAOYSA-N 0 0 490.630 0.957 50 30 JCEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000012909630 556128601 /nfs/dbraw/zinc/12/86/01/556128601.db2.gz JJJAQLUPPKGHQP-QGZVFWFLSA-N 0 0 468.601 0.995 50 30 JCEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000012909634 556128588 /nfs/dbraw/zinc/12/85/88/556128588.db2.gz JJJAQLUPPKGHQP-KRWDZBQOSA-N 0 0 468.601 0.995 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 ZINC000012978427 556170825 /nfs/dbraw/zinc/17/08/25/556170825.db2.gz NGAMVANOFMEAEL-UHFFFAOYSA-N 0 0 483.462 0.596 50 30 JCEARN COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc(C#N)c1=O ZINC000013001903 556194748 /nfs/dbraw/zinc/19/47/48/556194748.db2.gz GHSYDYUHZGYBLT-QGZVFWFLSA-N 0 0 491.497 0.419 50 30 JCEARN COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc(C#N)c1=O ZINC000013001905 556194693 /nfs/dbraw/zinc/19/46/93/556194693.db2.gz GHSYDYUHZGYBLT-KRWDZBQOSA-N 0 0 491.497 0.419 50 30 JCEARN CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)COc2ccccc2C#N)c(=O)[nH]c1=O ZINC000013006035 556197821 /nfs/dbraw/zinc/19/78/21/556197821.db2.gz YPSIOTOSNCWSHB-UHFFFAOYSA-N 0 0 473.486 0.392 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000013015318 556206792 /nfs/dbraw/zinc/20/67/92/556206792.db2.gz GWEZMXDRLZJLML-UHFFFAOYSA-N 0 0 456.480 0.550 50 30 JCEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000013038105 556234596 /nfs/dbraw/zinc/23/45/96/556234596.db2.gz DYJWXANFDDVWQL-UHFFFAOYSA-N 0 0 463.541 0.151 50 30 JCEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013130590 556355757 /nfs/dbraw/zinc/35/57/57/556355757.db2.gz CMCMKPKFOTVXHA-MRXNPFEDSA-N 0 0 489.536 0.961 50 30 JCEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013130592 556355856 /nfs/dbraw/zinc/35/58/56/556355856.db2.gz CMCMKPKFOTVXHA-INIZCTEOSA-N 0 0 489.536 0.961 50 30 JCEARN N#Cc1ccc(C(=O)NC(=S)Nc2c(C(N)=O)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013149211 555351997 /nfs/dbraw/zinc/35/19/97/555351997.db2.gz RMQVAJRVDSCKKZ-UHFFFAOYSA-N 0 0 469.508 0.617 50 30 JCEARN 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