smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000000666854 551517641 /nfs/dbraw/zinc/51/76/41/551517641.db2.gz GULAAGLJBXDJED-KGENOOAVSA-N -1 0 504.568 2.340 50 10 KECARM CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)[N-]C(=O)N(c3ccc(F)cc3)C1=O)OCO2 ZINC000001863203 551717373 /nfs/dbraw/zinc/71/73/73/551717373.db2.gz PDFPEHHAJMPOSU-GZTJUZNOSA-N -1 0 514.535 2.412 50 10 biogenic KECARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002139832 1066438610 /nfs/dbraw/zinc/43/86/10/1066438610.db2.gz GAGWLKZKFIXBAW-FNGUVFISSA-N -1 0 508.556 2.478 50 10 KECARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002139838 1066438590 /nfs/dbraw/zinc/43/85/90/1066438590.db2.gz GAGWLKZKFIXBAW-CNSVBDKNSA-N -1 0 508.556 2.478 50 10 KECARM O=C([O-])CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000002256365 551802860 /nfs/dbraw/zinc/80/28/60/551802860.db2.gz DLDXJVYZDSVVMG-QGOAFFKASA-N -1 0 525.587 2.446 50 10 KECARM O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000002256366 551802840 /nfs/dbraw/zinc/80/28/40/551802840.db2.gz DLDXJVYZDSVVMG-AQTBWJFISA-N -1 0 525.587 2.446 50 10 KECARM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cc(OC)ccc2OC)C1=O ZINC000002264608 551804348 /nfs/dbraw/zinc/80/43/48/551804348.db2.gz RMJJGJQQXXAXLZ-UMEYKSNOSA-N -1 0 508.556 2.191 50 10 KECARM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cc(OC)ccc2OC)C1=O ZINC000002264610 551804343 /nfs/dbraw/zinc/80/43/43/551804343.db2.gz RMJJGJQQXXAXLZ-XEYRCQSKSA-N -1 0 508.556 2.191 50 10 KECARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000002330991 552096141 /nfs/dbraw/zinc/09/61/41/552096141.db2.gz ASVSQXJAPBCKLS-FGGAIWKESA-N -1 0 541.564 2.223 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)[N-]C(=O)N(C5CCCCC5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000002356701 552101238 /nfs/dbraw/zinc/10/12/38/552101238.db2.gz ARGOGGWLLKGOMD-CKNGIZQFSA-N -1 0 533.585 2.043 50 10 KECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000002439763 552119552 /nfs/dbraw/zinc/11/95/52/552119552.db2.gz SGYHMJOJLXXLJW-FGGAIWKESA-N -1 0 541.564 2.223 50 10 KECARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008400270 553004271 /nfs/dbraw/zinc/00/42/71/553004271.db2.gz GAGWLKZKFIXBAW-UBXANZILSA-N -1 0 508.556 2.478 50 10 KECARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008400273 553004166 /nfs/dbraw/zinc/00/41/66/553004166.db2.gz GAGWLKZKFIXBAW-YMFQVDJJSA-N -1 0 508.556 2.478 50 10 KECARM CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)CC1 ZINC000008872576 553173572 /nfs/dbraw/zinc/17/35/72/553173572.db2.gz DJQPKIJUFBUPGR-ICFOKQHNSA-N -1 0 501.634 2.293 50 10 KECARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1O ZINC000009259813 553227964 /nfs/dbraw/zinc/22/79/64/553227964.db2.gz SDBAODYXGGTQPP-NYYWCZLTSA-N -1 0 508.224 2.401 50 10 KECARM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2c(CCN(C)C(=S)NC)cc3c(c2OC)OCO3)C1=O ZINC000012860017 553422774 /nfs/dbraw/zinc/42/27/74/553422774.db2.gz GANKUEULAREJQJ-GHRIWEEISA-N -1 0 504.609 2.445 50 10 biogenic KECARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC ZINC000013749828 553487678 /nfs/dbraw/zinc/48/76/78/553487678.db2.gz RJVZFTWXHLLSNV-XDJHFCHBSA-N -1 0 505.531 2.119 50 10 KECARM COc1cc(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O ZINC000013940419 553496304 /nfs/dbraw/zinc/49/63/04/553496304.db2.gz OAVQVZVYMLFUQN-LFYBBSHMSA-N -1 0 508.224 2.401 50 10 KECARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C2=O)cc1 ZINC000020112298 553694284 /nfs/dbraw/zinc/69/42/84/553694284.db2.gz GKQKZFRPUXBSMR-GQEMFKIVSA-N -1 0 508.531 2.108 50 10 biogenic KECARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)C2=O)cc1 ZINC000020112300 553694225 /nfs/dbraw/zinc/69/42/25/553694225.db2.gz GKQKZFRPUXBSMR-TVNWYLLRSA-N -1 0 508.531 2.108 50 10 biogenic KECARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000020411196 553646314 /nfs/dbraw/zinc/64/63/14/553646314.db2.gz PGLHXFXJQPUQPY-QIPRVMPFSA-N -1 0 508.531 2.108 50 10 biogenic KECARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000020411200 553646360 /nfs/dbraw/zinc/64/63/60/553646360.db2.gz PGLHXFXJQPUQPY-FXFXYLOPSA-N -1 0 508.531 2.108 50 10 biogenic KECARM NC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1 ZINC000022341596 1066204622 /nfs/dbraw/zinc/20/46/22/1066204622.db2.gz ISJSSZVLKRNZQO-LFIBNONCSA-N -1 0 508.578 2.413 50 10 KECARM Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCS(=O)(=O)[O-])C3=O)c3ccccc32)c1 ZINC000025580910 553811458 /nfs/dbraw/zinc/81/14/58/553811458.db2.gz KMQIFNSJDMJOKM-HNENSFHCSA-N -1 0 517.610 2.440 50 10 KECARM O=C([O-])COc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1I ZINC000033358385 553955106 /nfs/dbraw/zinc/95/51/06/553955106.db2.gz BBVCFMCRZPNBRG-UHFFFAOYSA-N -1 0 558.091 2.114 50 10 KECARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000059418524 554394634 /nfs/dbraw/zinc/39/46/34/554394634.db2.gz GGXCSNJPPIWZFZ-VLOXRPPESA-N -1 0 508.556 2.478 50 10 KECARM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000059418525 554394603 /nfs/dbraw/zinc/39/46/03/554394603.db2.gz GGXCSNJPPIWZFZ-WLJFKGHSSA-N -1 0 508.556 2.478 50 10 KECARM COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C1=O)N(C)CC3)OCO2 ZINC000070672564 553602398 /nfs/dbraw/zinc/60/23/98/553602398.db2.gz QYCQCPKTAMEYSR-KGZWWPETSA-N -1 0 543.374 2.472 50 10 biogenic KECARM COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C1=O)N(C)CC3)OCO2 ZINC000070672567 553602468 /nfs/dbraw/zinc/60/24/68/553602468.db2.gz QYCQCPKTAMEYSR-BRVCPTFNSA-N -1 0 543.374 2.472 50 10 biogenic KECARM O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000097947256 553784966 /nfs/dbraw/zinc/78/49/66/553784966.db2.gz UWHWBKUGHDWJSA-AQTBWJFISA-N -1 0 525.587 2.446 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(c5cccc(F)c5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097967821 553923465 /nfs/dbraw/zinc/92/34/65/553923465.db2.gz ALLJQDWZVGMXKY-PRWBYUBPSA-N -1 0 545.527 2.258 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(c5cccc(F)c5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967822 553923593 /nfs/dbraw/zinc/92/35/93/553923593.db2.gz ALLJQDWZVGMXKY-SRKIZSPNSA-N -1 0 545.527 2.258 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)[N-]C(=O)N(C5CCCCC5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967863 553924478 /nfs/dbraw/zinc/92/44/78/553924478.db2.gz ARGOGGWLLKGOMD-CURYZJDOSA-N -1 0 533.585 2.043 50 10 KECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097967872 553924548 /nfs/dbraw/zinc/92/45/48/553924548.db2.gz BMIRMFGXPAUWBL-MNJKBJKMSA-N -1 0 556.579 2.136 50 10 KECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000097967873 553924527 /nfs/dbraw/zinc/92/45/27/553924527.db2.gz BMIRMFGXPAUWBL-BARSGRSVSA-N -1 0 556.579 2.136 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(c5ccccc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967917 553924877 /nfs/dbraw/zinc/92/48/77/553924877.db2.gz STYWODJOAQNHTJ-CURYZJDOSA-N -1 0 527.537 2.119 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(Cc5ccccc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097967943 553925523 /nfs/dbraw/zinc/92/55/23/553925523.db2.gz IPZAZAJGMONQDT-VOSMRYOYSA-N -1 0 541.564 2.115 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(Cc5ccccc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097967944 553925528 /nfs/dbraw/zinc/92/55/28/553925528.db2.gz IPZAZAJGMONQDT-FGGAIWKESA-N -1 0 541.564 2.115 50 10 KECARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097967987 553926244 /nfs/dbraw/zinc/92/62/44/553926244.db2.gz ASVSQXJAPBCKLS-VOSMRYOYSA-N -1 0 541.564 2.428 50 10 KECARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097968015 553926528 /nfs/dbraw/zinc/92/65/28/553926528.db2.gz BAOONQIAKRQZNR-MNJKBJKMSA-N -1 0 556.579 2.136 50 10 KECARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000097968016 553926672 /nfs/dbraw/zinc/92/66/72/553926672.db2.gz BAOONQIAKRQZNR-BARSGRSVSA-N -1 0 556.579 2.136 50 10 KECARM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968044 553927185 /nfs/dbraw/zinc/92/71/85/553927185.db2.gz JSNYHMGFWLGDLM-JENJNIGESA-N -1 0 535.601 2.290 50 10 KECARM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968045 553927182 /nfs/dbraw/zinc/92/71/82/553927182.db2.gz JSNYHMGFWLGDLM-DQYQWZCESA-N -1 0 535.601 2.290 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(c5ccc(F)cc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968068 553926948 /nfs/dbraw/zinc/92/69/48/553926948.db2.gz IEYNEXFQDPEXRI-UBXANZILSA-N -1 0 545.527 2.258 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(c5ccc(F)cc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968069 553927053 /nfs/dbraw/zinc/92/70/53/553927053.db2.gz IEYNEXFQDPEXRI-YMFQVDJJSA-N -1 0 545.527 2.258 50 10 KECARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968218 553929256 /nfs/dbraw/zinc/92/92/56/553929256.db2.gz QAALWMOAFYQZKK-JXTFVVQCSA-N -1 0 556.579 2.136 50 10 KECARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968219 553929133 /nfs/dbraw/zinc/92/91/33/553929133.db2.gz QAALWMOAFYQZKK-ZHFOUCBBSA-N -1 0 556.579 2.136 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(Cc5ccc(F)cc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968289 553930058 /nfs/dbraw/zinc/93/00/58/553930058.db2.gz JVFWPFZVIYLFRJ-WVWKGNOCSA-N -1 0 559.554 2.254 50 10 KECARM CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)[N-]C(=O)N(Cc5ccc(F)cc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968290 553930082 /nfs/dbraw/zinc/93/00/82/553930082.db2.gz JVFWPFZVIYLFRJ-IMEWXKHHSA-N -1 0 559.554 2.254 50 10 KECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968319 553930383 /nfs/dbraw/zinc/93/03/83/553930383.db2.gz JHWFPKXLLGIUGJ-MTPVXSITSA-N -1 0 557.563 2.128 50 10 KECARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968320 553930393 /nfs/dbraw/zinc/93/03/93/553930393.db2.gz JHWFPKXLLGIUGJ-JIDPPIHHSA-N -1 0 557.563 2.128 50 10 KECARM CC(C)CCCN1C(=O)[N-]C(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968412 553931984 /nfs/dbraw/zinc/93/19/84/553931984.db2.gz INVPBRNFQNMTPL-LUDQZLGDSA-N -1 0 535.601 2.146 50 10 KECARM CC(C)CCCN1C(=O)[N-]C(=O)/C(=C/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968413 553932019 /nfs/dbraw/zinc/93/20/19/553932019.db2.gz INVPBRNFQNMTPL-PHJXOXRPSA-N -1 0 535.601 2.146 50 10 KECARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097968416 553932539 /nfs/dbraw/zinc/93/25/39/553932539.db2.gz SGYHMJOJLXXLJW-VOSMRYOYSA-N -1 0 541.564 2.428 50 10 KECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097968438 553932435 /nfs/dbraw/zinc/93/24/35/553932435.db2.gz LYAATYAMXSRMHY-VOSMRYOYSA-N -1 0 557.563 2.128 50 10 KECARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000097968439 553932451 /nfs/dbraw/zinc/93/24/51/553932451.db2.gz LYAATYAMXSRMHY-FGGAIWKESA-N -1 0 557.563 2.128 50 10 KECARM CN1C(=O)C(=Cc2cc(I)c([O-])c(I)c2)C(=O)N(C)C1=O ZINC000100061538 554198703 /nfs/dbraw/zinc/19/87/03/554198703.db2.gz LMUHYWIAMXUNFW-UHFFFAOYSA-N -1 0 512.041 2.035 50 10 KECARM NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1 ZINC000100165576 554236503 /nfs/dbraw/zinc/23/65/03/554236503.db2.gz JVEYBCCGUKDRAV-PDGQHHTCSA-N -1 0 534.335 2.191 50 10 KECARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000100648413 554436919 /nfs/dbraw/zinc/43/69/19/554436919.db2.gz CHXQDOCXRPCFFB-UHFFFAOYSA-N -1 0 542.307 2.207 50 10 KECARM O=C(CN1C(=O)/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000100722316 554455990 /nfs/dbraw/zinc/45/59/90/554455990.db2.gz OCUWTPRGVBUDIG-ZCXUNETKSA-N -1 0 521.573 2.270 50 10 KECARM 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