smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(C)cc3)C2=O)cc1 ZINC000009427579 132234345 /nfs/dbraw/zinc/23/43/45/132234345.db2.gz OUWSMSPRNUFWFI-VKINRBECSA-N 0 2 441.531 5.025 50 10 IKCALN Cc1ccc(Sc2ccc(/C=C3\C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000013896414 132355404 /nfs/dbraw/zinc/35/54/04/132355404.db2.gz LCKDJEXJXTZHAP-DEDYPNTBSA-N 0 2 432.501 5.022 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccccc2Cl)o1 ZINC000013894144 132355446 /nfs/dbraw/zinc/35/54/46/132355446.db2.gz CNAAFGVJKQFDFG-LFIBNONCSA-N 0 2 427.243 5.760 50 10 IKCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)c1 ZINC000012285134 524534490 /nfs/dbraw/zinc/53/44/90/524534490.db2.gz UVWPGNLBZXHGLX-PDGQHHTCSA-N 0 2 438.892 5.059 50 10 IKCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000001128726 527047557 /nfs/dbraw/zinc/04/75/57/527047557.db2.gz MVDAJMCVDFLUCS-XSFVSMFZSA-N 0 2 434.904 5.158 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C2=O)cc1 ZINC000009076596 536020905 /nfs/dbraw/zinc/02/09/05/536020905.db2.gz HMELNVRBDFFHHJ-SVTVQYSDSA-N 0 2 441.531 5.274 50 10 IKCALN O=C(N[C@@H](/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 ZINC000002488184 555783980 /nfs/dbraw/zinc/78/39/80/555783980.db2.gz IQFVNDZPBHFOQT-ARKBFRDHSA-N 0 2 431.492 5.300 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000033343265 557121806 /nfs/dbraw/zinc/12/18/06/557121806.db2.gz XTKKHEKAHJHCMP-XKZIYDEJSA-N 0 2 431.467 5.357 50 10 IKCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000101148485 557262279 /nfs/dbraw/zinc/26/22/79/557262279.db2.gz ZXCCYUPNRNADGV-MDWZMJQESA-N 0 2 425.659 5.274 50 10 IKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000100148663 557335443 /nfs/dbraw/zinc/33/54/43/557335443.db2.gz OGAVFBWFZPSFGJ-YRNVUSSQSA-N 0 2 431.106 5.724 50 10 IKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000100148663 557335445 /nfs/dbraw/zinc/33/54/45/557335445.db2.gz OGAVFBWFZPSFGJ-YRNVUSSQSA-N 0 2 431.106 5.724 50 10 IKCALN CCCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016156481 557471690 /nfs/dbraw/zinc/47/16/90/557471690.db2.gz TYGVHYCUCBOMAL-XSFVSMFZSA-N 0 2 445.431 5.044 50 10 IKCALN CCCCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)CCCC2 ZINC000044827073 557537508 /nfs/dbraw/zinc/53/75/08/557537508.db2.gz JZMNIMODSJNYRH-XDJHFCHBSA-N 0 2 437.565 5.302 50 10 IKCALN O=C(N[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 ZINC000001133556 568662023 /nfs/dbraw/zinc/66/20/23/568662023.db2.gz RTRGJVZFNYOBAE-HXUWFJFHSA-N 0 2 439.899 5.288 50 10 IKCALN Cc1nn(C)c(C)c1N=CC1C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)N=C1C ZINC000211090306 568708519 /nfs/dbraw/zinc/70/85/19/568708519.db2.gz CAROCMWTLOMZHN-BUVRLJJBSA-N 0 2 443.595 5.223 50 10 IKCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006997642 569116676 /nfs/dbraw/zinc/11/66/76/569116676.db2.gz OYRXVTUFDMASED-YBEGLDIGSA-N 0 2 433.678 5.368 50 10 IKCALN CCOc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1 ZINC000252462877 569184815 /nfs/dbraw/zinc/18/48/15/569184815.db2.gz WZFUEROMQKJSQP-FQEVSTJZSA-N 0 2 435.509 5.092 50 10 IKCALN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000248183469 569270671 /nfs/dbraw/zinc/27/06/71/569270671.db2.gz FZQZREQQVSMDCE-REWPJTCUSA-N 0 2 441.314 5.950 50 10 IKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(SCc2ccc(Cl)cc2)o1 ZINC000020324514 569360417 /nfs/dbraw/zinc/36/04/17/569360417.db2.gz ZQPSKHMTRKGMEF-PDGQHHTCSA-N 0 2 438.892 5.732 50 10 IKCALN O=S(=O)(Nc1cc(-c2c(O)ccc3ccccc32)c(O)c2ccccc12)c1cccs1 ZINC000008857555 569479858 /nfs/dbraw/zinc/47/98/58/569479858.db2.gz FNQYEJPMKIHQSV-UHFFFAOYSA-N 0 2 447.537 5.934 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c(C)c1 ZINC000008834458 132295717 /nfs/dbraw/zinc/29/57/17/132295717.db2.gz XWYYULGPMNYVKI-HZHRSRAPSA-N 0 2 449.510 5.177 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1Cl ZINC000009428434 132316856 /nfs/dbraw/zinc/31/68/56/132316856.db2.gz XMDKNVICBUXQKC-BOPFTXTBSA-N 0 2 441.270 5.228 50 10 IKCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)c2C)cc1 ZINC000013688678 132353574 /nfs/dbraw/zinc/35/35/74/132353574.db2.gz DEGLKARPKGWVOF-JLPGSUDCSA-N 0 2 441.531 5.726 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)C(=O)NC2=S)cc1 ZINC000009295831 536021919 /nfs/dbraw/zinc/02/19/19/536021919.db2.gz ZIQIAFZHIZZHMR-UJFYRASASA-N 0 2 449.359 5.044 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1 ZINC000008914102 536184131 /nfs/dbraw/zinc/18/41/31/536184131.db2.gz WFVXGSYSPJIMCU-XSFVSMFZSA-N 0 2 433.895 5.259 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1C ZINC000008741359 556206983 /nfs/dbraw/zinc/20/69/83/556206983.db2.gz HXPVXQCKYRPJCG-BUVRLJJBSA-N 0 2 449.510 5.813 50 10 IKCALN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl ZINC000017044908 556654021 /nfs/dbraw/zinc/65/40/21/556654021.db2.gz RDGFBSYLRUUCBY-GZTJUZNOSA-N 0 2 441.270 6.069 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccccc4)o3)C2=O)cc1 ZINC000017045113 556654390 /nfs/dbraw/zinc/65/43/90/556654390.db2.gz ZYVRDKJBLGFTOX-NOEYKIMYSA-N 0 2 446.528 6.451 50 10 IKCALN CCOc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1 ZINC000018061711 556682467 /nfs/dbraw/zinc/68/24/67/556682467.db2.gz WZFUEROMQKJSQP-VQERKYHCSA-N 0 2 435.509 5.092 50 10 IKCALN COc1ccccc1S(=O)(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 ZINC000058708013 556791435 /nfs/dbraw/zinc/79/14/35/556791435.db2.gz LIPBFYXPNVYQCP-UHFFFAOYSA-N 0 2 434.589 5.410 50 10 IKCALN Cc1cc(-c2nc3ccccc3s2)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000033124045 556864285 /nfs/dbraw/zinc/86/42/85/556864285.db2.gz FPEVOQVCZGWPTE-UHFFFAOYSA-N 0 2 438.559 5.077 50 10 IKCALN CCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000033343271 557122231 /nfs/dbraw/zinc/12/22/31/557122231.db2.gz MFEOZOGZXOJMAA-HMAPJEAMSA-N 0 2 431.467 5.302 50 10 IKCALN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000100148593 557243150 /nfs/dbraw/zinc/24/31/50/557243150.db2.gz DIXCICPTZAZZGO-LCYFTJDESA-N 0 2 425.113 5.474 50 10 IKCALN CC(Nc1cc(C)ccc1O)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100094397 557285162 /nfs/dbraw/zinc/28/51/62/557285162.db2.gz KUPGGBATCQZUCK-CJLVFECKSA-N 0 2 440.528 5.447 50 10 IKCALN CCOc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1 ZINC000103560229 557316495 /nfs/dbraw/zinc/31/64/95/557316495.db2.gz WZFUEROMQKJSQP-NZXNHFJFSA-N 0 2 435.509 5.092 50 10 IKCALN COc1ccc(C(O)(CC(=O)c2sc3ccccc3c2O)c2ccc(OC)cc2)cc1 ZINC000000993477 568649054 /nfs/dbraw/zinc/64/90/54/568649054.db2.gz XHPQLDKSHLYUCT-UHFFFAOYSA-N 0 2 434.513 5.133 50 10 IKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccccc1[N+](=O)[O-] ZINC000101346774 568782113 /nfs/dbraw/zinc/78/21/13/568782113.db2.gz PQHNHZWSOPKQIX-FLIBITNWSA-N 0 2 425.659 5.274 50 10 IKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000101346774 568782114 /nfs/dbraw/zinc/78/21/14/568782114.db2.gz PQHNHZWSOPKQIX-FLIBITNWSA-N 0 2 425.659 5.274 50 10 IKCALN COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000006924987 569178572 /nfs/dbraw/zinc/17/85/72/569178572.db2.gz FZQZREQQVSMDCE-NZQKXSOJSA-N 0 2 441.314 5.950 50 10 IKCALN CCOc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2C)cc1 ZINC000252462878 569184742 /nfs/dbraw/zinc/18/47/42/569184742.db2.gz WZFUEROMQKJSQP-HXUWFJFHSA-N 0 2 435.509 5.092 50 10 IKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000025868966 569189198 /nfs/dbraw/zinc/18/91/98/569189198.db2.gz XZDKUPMCVMDSRN-UGKGYDQZSA-N 0 2 445.733 6.595 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000020238550 569357566 /nfs/dbraw/zinc/35/75/66/569357566.db2.gz ZYIHBJYMAVOXSA-MOSHPQCFSA-N 0 2 445.431 5.232 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(SCc2ccccc2)o1 ZINC000020324520 569360344 /nfs/dbraw/zinc/36/03/44/569360344.db2.gz RGXUDSHSBDXOQJ-PDGQHHTCSA-N 0 2 438.892 5.732 50 10 IKCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000008780878 569475602 /nfs/dbraw/zinc/47/56/02/569475602.db2.gz KXMVCSXYJYNFBH-GDNBJRDFSA-N 0 2 433.678 5.368 50 10 IKCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1c(Cl)cccc1Cl ZINC000008994526 569495550 /nfs/dbraw/zinc/49/55/50/569495550.db2.gz YHSJWPONUAZVJV-WQLSENKSSA-N 0 2 429.181 5.519 50 10 IKCALN COc1ccc(C2=CC(=O)c3c(C)oc(C)c3C(=O)C2=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009514115 569543175 /nfs/dbraw/zinc/54/31/75/569543175.db2.gz YIFQDGDAHFTBHB-OCEACIFDSA-N 0 2 445.431 6.115 50 10 biogenic IKCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C1=O ZINC000002173249 132248328 /nfs/dbraw/zinc/24/83/28/132248328.db2.gz HJOHGVPHNSMMCE-SFQUDFHCSA-N 0 2 438.892 5.059 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002382911 132253507 /nfs/dbraw/zinc/25/35/07/132253507.db2.gz YJNDZGRDWIQINH-XSFVSMFZSA-N 0 2 441.874 5.359 50 10 IKCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000006508273 132277547 /nfs/dbraw/zinc/27/75/47/132277547.db2.gz ZRQPVGJNZIISPD-JLPGSUDCSA-N 0 2 436.467 5.058 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008657018 132289323 /nfs/dbraw/zinc/28/93/23/132289323.db2.gz HPDSKXMSDHYJQR-LPYMAVHISA-N 0 2 447.922 5.031 50 10 IKCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1 ZINC000009011886 132300693 /nfs/dbraw/zinc/30/06/93/132300693.db2.gz BEXUDILTPVQHNU-MTJSOVHGSA-N 0 2 449.894 5.263 50 10 IKCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C2=O)c(C)c1 ZINC000009397380 132314792 /nfs/dbraw/zinc/31/47/92/132314792.db2.gz LDEJFCCQRSTIPC-JWGURIENSA-N 0 2 431.536 5.499 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)C2=O)cc1Cl ZINC000009454425 132318034 /nfs/dbraw/zinc/31/80/34/132318034.db2.gz KUDXNFXWGIVFLJ-WJDWOHSUSA-N 0 2 441.270 5.228 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1 ZINC000013549080 132349514 /nfs/dbraw/zinc/34/95/14/132349514.db2.gz YJLVYFHWOZHAJA-GZTJUZNOSA-N 0 2 441.270 5.228 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000013688226 132353560 /nfs/dbraw/zinc/35/35/60/132353560.db2.gz QZVCMTZNJSERRS-XWCAUFEOSA-N 0 2 448.906 5.780 50 10 IKCALN CC[C@H](C)c1ccc(-c2csc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000012521100 522037448 /nfs/dbraw/zinc/03/74/48/522037448.db2.gz LQZOCFIXSKEFNQ-AWEZNQCLSA-N 0 2 429.567 5.083 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000843235 527044574 /nfs/dbraw/zinc/04/45/74/527044574.db2.gz BLYHNAATXSVOGF-WJDWOHSUSA-N 0 2 437.795 5.015 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1 ZINC000002222550 536021027 /nfs/dbraw/zinc/02/10/27/536021027.db2.gz SGLXTYFFVRLTFK-RPNTZMPASA-N 0 2 427.504 5.557 50 10 IKCALN CCOC(=O)c1c(-c2ccccc2)csc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100209366 555703762 /nfs/dbraw/zinc/70/37/62/555703762.db2.gz APDJNUNRSAQGEI-ZHZULCJRSA-N 0 2 445.544 5.619 50 10 IKCALN CC(C)c1ccc([C@@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000002812552 555827636 /nfs/dbraw/zinc/82/76/36/555827636.db2.gz UQYFYFTUMWJLAY-HSZRJFAPSA-N 0 2 447.535 5.758 50 10 IKCALN O=S(=O)(Nc1cc(Sc2ccc(Cl)cc2)c(O)c2ccccc12)c1cccs1 ZINC000002685416 556119049 /nfs/dbraw/zinc/11/90/49/556119049.db2.gz XTSXSUBKFHCNNV-UHFFFAOYSA-N 0 2 447.990 6.212 50 10 IKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1cc(Cl)ccc1O ZINC000013882023 556326496 /nfs/dbraw/zinc/32/64/96/556326496.db2.gz OGAVFBWFZPSFGJ-XFFZJAGNSA-N 0 2 431.106 5.724 50 10 IKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1cc(Cl)ccc1O ZINC000013882023 556326502 /nfs/dbraw/zinc/32/65/02/556326502.db2.gz OGAVFBWFZPSFGJ-XFFZJAGNSA-N 0 2 431.106 5.724 50 10 IKCALN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)c(Cl)c1 ZINC000015011905 556483520 /nfs/dbraw/zinc/48/35/20/556483520.db2.gz KGEIGANHXODANB-MKMNVTDBSA-N 0 2 427.290 5.013 50 10 IKCALN Cc1nn(C)c(C)c1N=CC1C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)N=C1C ZINC000096602671 556838421 /nfs/dbraw/zinc/83/84/21/556838421.db2.gz CAROCMWTLOMZHN-IWIPYMOSSA-N 0 2 443.595 5.223 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000033343272 557122206 /nfs/dbraw/zinc/12/22/06/557122206.db2.gz WCECZPPCRFVFPZ-JAIQZWGSSA-N 0 2 437.858 5.393 50 10 IKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000100087688 557240268 /nfs/dbraw/zinc/24/02/68/557240268.db2.gz HZHUDUDXCWBVFO-YFHOEESVSA-N 0 2 449.552 6.672 50 10 IKCALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1cccc(Cl)c1Cl ZINC000100087688 557240269 /nfs/dbraw/zinc/24/02/69/557240269.db2.gz 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ZINC000009075793 132302009 /nfs/dbraw/zinc/30/20/09/132302009.db2.gz YLVJYIGXLMYBMP-BOPFTXTBSA-N 0 2 441.270 5.228 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)C2=O)cc1 ZINC000009076339 132302179 /nfs/dbraw/zinc/30/21/79/132302179.db2.gz FYFCQYPJTMHBMT-KWPCUBQOSA-N 0 2 448.906 5.780 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)C(=O)NC2=S)cc1 ZINC000009295830 132312987 /nfs/dbraw/zinc/31/29/87/132312987.db2.gz ZIQIAFZHIZZHMR-LKBVRNOZSA-N 0 2 449.359 5.044 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccccc1 ZINC000009313164 132313624 /nfs/dbraw/zinc/31/36/24/132313624.db2.gz VYSVMRBMNWFKAM-NDENLUEZSA-N 0 2 433.895 5.563 50 10 IKCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1c2ccccc2[nH]c1-c1ccccc1 ZINC000009359695 132314401 /nfs/dbraw/zinc/31/44/01/132314401.db2.gz CZPVXVSAEPOXQI-XSFVSMFZSA-N 0 2 441.874 5.155 50 10 IKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000009427491 132316816 /nfs/dbraw/zinc/31/68/16/132316816.db2.gz FLPQJDNRJBWWKB-GDNBJRDFSA-N 0 2 445.233 5.059 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000009428396 132316854 /nfs/dbraw/zinc/31/68/54/132316854.db2.gz QZVCMTZNJSERRS-JTMDUIFQSA-N 0 2 448.906 5.780 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000033343266 526090878 /nfs/dbraw/zinc/09/08/78/526090878.db2.gz UYTQSECKYBBFOO-XKZIYDEJSA-N 0 2 431.467 5.357 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(Cl)ccc4C)o3)C2=O)cc1 ZINC000001162214 536183774 /nfs/dbraw/zinc/18/37/74/536183774.db2.gz KJRHBUYULNWPDN-DEDYPNTBSA-N 0 2 434.879 5.137 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000002230981 536184036 /nfs/dbraw/zinc/18/40/36/536184036.db2.gz HGFLAVOOYIRUOD-KGENOOAVSA-N 0 2 433.895 5.259 50 10 IKCALN Cc1ccc(S(=O)(=O)Nc2c3oc4c(c3c(O)c3ccccc32)C(=O)CC(C)(C)C4)cc1 ZINC000000948875 555588487 /nfs/dbraw/zinc/58/84/87/555588487.db2.gz KWARETICDNUJQX-UHFFFAOYSA-N 0 2 449.528 5.556 50 10 IKCALN COc1ccc(-c2nnc(N=Cc3c(C)[nH]n(-c4cccc5ccccc54)c3=O)s2)cc1 ZINC000101113879 557256135 /nfs/dbraw/zinc/25/61/35/557256135.db2.gz GGZMBTUZMITOTA-XSFVSMFZSA-N 0 2 441.516 5.085 50 10 IKCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3C)N=C1C)CCCC2 ZINC000101114200 557256626 /nfs/dbraw/zinc/25/66/26/557256626.db2.gz SYIUCJNOEWPMIA-QGOAFFKASA-N 0 2 437.565 5.139 50 10 IKCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000000830934 557289542 /nfs/dbraw/zinc/28/95/42/557289542.db2.gz LFYXQHFHVZCTQI-UNOMPAQXSA-N 0 2 439.298 5.034 50 10 IKCALN O=C1/C(=C/c2c(Cl)cc(Cl)c(O)c2Cl)SC(=S)N1Cc1ccccc1 ZINC000033385774 557295524 /nfs/dbraw/zinc/29/55/24/557295524.db2.gz XOXDRGCURUGCDJ-MLPAPPSSSA-N 0 2 430.765 5.754 50 10 IKCALN COc1ccc(-c2nnc(N=Cc3c(C)[nH]n(-c4cccc5ccccc54)c3=O)s2)cc1 ZINC000103785084 557318209 /nfs/dbraw/zinc/31/82/09/557318209.db2.gz GGZMBTUZMITOTA-ZHZULCJRSA-N 0 2 441.516 5.085 50 10 IKCALN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000100148595 557335404 /nfs/dbraw/zinc/33/54/04/557335404.db2.gz DIXCICPTZAZZGO-UKTHLTGXSA-N 0 2 425.113 5.474 50 10 IKCALN CCOC(=O)c1c(-c2ccccc2)csc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100209367 557367534 /nfs/dbraw/zinc/36/75/34/557367534.db2.gz APDJNUNRSAQGEI-XSFVSMFZSA-N 0 2 445.544 5.619 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000016193469 557470611 /nfs/dbraw/zinc/47/06/11/557470611.db2.gz TUJZBCBYSOLHBZ-UYRXBGFRSA-N 0 2 445.431 5.232 50 10 IKCALN Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000025869044 568786166 /nfs/dbraw/zinc/78/61/66/568786166.db2.gz VSJKSWIFEPBVIV-NFBKMPQASA-N 0 2 425.315 6.250 50 10 IKCALN Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3cccc4nsnc43)ccc2c1 ZINC000015868551 568852017 /nfs/dbraw/zinc/85/20/17/568852017.db2.gz APDKHGBDGFGZFX-UHFFFAOYSA-N 0 2 432.530 5.016 50 10 IKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccccc2)o1 ZINC000017112557 569174047 /nfs/dbraw/zinc/17/40/47/569174047.db2.gz BCVYNBUZXJFXJG-ATVHPVEESA-N 0 2 437.249 5.216 50 10 IKCALN Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cc(Cl)cc(Cl)c2O)cc1 ZINC000252632379 569204874 /nfs/dbraw/zinc/20/48/74/569204874.db2.gz VSJKSWIFEPBVIV-OFNKIYASSA-N 0 2 425.315 6.250 50 10 IKCALN Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl ZINC000002307440 569271970 /nfs/dbraw/zinc/27/19/70/569271970.db2.gz RDGFBSYLRUUCBY-BOPFTXTBSA-N 0 2 441.270 5.228 50 10 IKCALN CCOc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000020210189 569356160 /nfs/dbraw/zinc/35/61/60/569356160.db2.gz UTRTXVORTQLLOX-ZHZULCJRSA-N 0 2 435.867 5.036 50 10 IKCALN CCOc1ccccc1-n1cccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000020210242 569356166 /nfs/dbraw/zinc/35/61/66/569356166.db2.gz HLQZVVSCIQKGGN-AQTBWJFISA-N 0 2 449.894 5.345 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(SCc2ccco2)o1 ZINC000020238529 569357583 /nfs/dbraw/zinc/35/75/83/569357583.db2.gz ZKMWJNCMKVMGRK-YBEGLDIGSA-N 0 2 428.853 5.325 50 10 IKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(Sc2cccc3ccccc32)o1 ZINC000020238517 569357600 /nfs/dbraw/zinc/35/76/00/569357600.db2.gz GNBFCCYLHDHDBH-HKWRFOASSA-N 0 2 440.480 6.091 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3C)C2=O)cc1 ZINC000002220011 132249190 /nfs/dbraw/zinc/24/91/90/132249190.db2.gz FMBIWAUAVADMIQ-WCIBBKAISA-N 0 2 441.531 5.865 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000002252161 132250224 /nfs/dbraw/zinc/25/02/24/132250224.db2.gz FKXPDAOUXDUNNI-ZVHZXABRSA-N 0 2 441.531 5.199 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000002281981 132251271 /nfs/dbraw/zinc/25/12/71/132251271.db2.gz MEFIPIBPCGUAKQ-LFVJCYFKSA-N 0 2 449.510 5.123 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccccc1C ZINC000002399074 132253787 /nfs/dbraw/zinc/25/37/87/132253787.db2.gz LVKHSDSRUQCSGB-NDENLUEZSA-N 0 2 447.922 5.235 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000008657017 132289304 /nfs/dbraw/zinc/28/93/04/132289304.db2.gz HPDSKXMSDHYJQR-XKZIYDEJSA-N 0 2 447.922 5.031 50 10 IKCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3C)C2=O)cc1Cl ZINC000008768244 132293711 /nfs/dbraw/zinc/29/37/11/132293711.db2.gz XBVPIUXXYGTZTF-XDHOZWIPSA-N 0 2 449.894 5.014 50 10 IKCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C1=O ZINC000009259625 132311381 /nfs/dbraw/zinc/31/13/81/132311381.db2.gz HJOHGVPHNSMMCE-ATVHPVEESA-N 0 2 438.892 5.059 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1Cl ZINC000009353975 132314238 /nfs/dbraw/zinc/31/42/38/132314238.db2.gz PIDIMKIDGYLAFM-WCIBSUBMSA-N 0 2 425.655 5.168 50 10 IKCALN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c3ccccc32)c1 ZINC000013687366 132353514 /nfs/dbraw/zinc/35/35/14/132353514.db2.gz HICBSRPCMSAZDE-IWIPYMOSSA-N 0 2 449.510 5.813 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1 ZINC000013688641 132353586 /nfs/dbraw/zinc/35/35/86/132353586.db2.gz CXUKZOZNGRYCOE-VKINRBECSA-N 0 2 441.531 5.025 50 10 IKCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000033305978 527081239 /nfs/dbraw/zinc/08/12/39/527081239.db2.gz KXMVCSXYJYNFBH-XNTDXEJSSA-N 0 2 433.678 5.368 50 10 IKCALN CCCCc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000002801050 535082870 /nfs/dbraw/zinc/08/28/70/535082870.db2.gz WBIBGHFSOVMRPJ-JJIBRWJFSA-N 0 2 441.531 5.103 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3C)C2=O)cc1 ZINC000002220015 536021884 /nfs/dbraw/zinc/02/18/84/536021884.db2.gz FMBIWAUAVADMIQ-MRSJDWDVSA-N 0 2 441.531 5.865 50 10 IKCALN CC1(C)Cc2c(cc(-c3ccc(Br)cc3)n2-c2ccc(S)cc2)C(=O)C1 ZINC000002582292 555788537 /nfs/dbraw/zinc/78/85/37/555788537.db2.gz IPVCVYHMGXMIFL-UHFFFAOYSA-N 0 2 426.379 6.351 50 10 IKCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)c2ccccc2n1C ZINC000033349173 557122199 /nfs/dbraw/zinc/12/21/99/557122199.db2.gz UGEHHLSPONDJSU-XNTDXEJSSA-N 0 2 428.275 5.300 50 10 IKCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)c(C)c3)N=C1C)CCCC2 ZINC000101112582 557256157 /nfs/dbraw/zinc/25/61/57/557256157.db2.gz BKTAWUBJJQZUCE-CPNJWEJPSA-N 0 2 437.565 5.139 50 10 IKCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3C)N=C1C)CCCC2 ZINC000102974892 557311295 /nfs/dbraw/zinc/31/12/95/557311295.db2.gz SYIUCJNOEWPMIA-AQTBWJFISA-N 0 2 437.565 5.139 50 10 IKCALN Cc1c(O)c(C[NH+](C)C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12 ZINC000524730677 557369133 /nfs/dbraw/zinc/36/91/33/557369133.db2.gz SKGJXNFIFMTYGG-SQJMNOBHSA-N 0 2 446.591 5.170 50 10 biogenic IKCALN Cc1c(O)c(C[NH+](C)C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc2c(-c3ccccc3)cc(=O)oc12 ZINC000524730677 557369136 /nfs/dbraw/zinc/36/91/36/557369136.db2.gz SKGJXNFIFMTYGG-SQJMNOBHSA-N 0 2 446.591 5.170 50 10 biogenic IKCALN O=S(=O)(Nc1nc(-c2sccc2Cl)cs1)c1cc(Cl)ccc1Cl ZINC000001403087 562921735 /nfs/dbraw/zinc/92/17/35/562921735.db2.gz XZCBMBTUYMYVPQ-UHFFFAOYSA-N 0 2 425.771 5.633 50 10 aggregator IKCALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000001213435 568739030 /nfs/dbraw/zinc/73/90/30/568739030.db2.gz OYRXVTUFDMASED-MHWRWJLKSA-N 0 2 433.678 5.368 50 10 IKCALN Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000025868975 569189217 /nfs/dbraw/zinc/18/92/17/569189217.db2.gz XZDKUPMCVMDSRN-KNQAVFIVSA-N 0 2 445.733 6.595 50 10 IKCALN Oc1c(Cl)cc(Cl)cc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 ZINC000025868971 569189219 /nfs/dbraw/zinc/18/92/19/569189219.db2.gz XZDKUPMCVMDSRN-SIKLNZKXSA-N 0 2 445.733 6.595 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000027520665 569218189 /nfs/dbraw/zinc/21/81/89/569218189.db2.gz USXKRYPZTYJHGX-UCQKPKSFSA-N 0 2 427.504 5.526 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SC4CCCCC4)o3)C2=O)cc1Cl ZINC000020238574 569357574 /nfs/dbraw/zinc/35/75/74/569357574.db2.gz WBOGXWGESHMQND-ATVHPVEESA-N 0 2 444.940 6.173 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(SC2CCCCC2)o1 ZINC000020238523 569357609 /nfs/dbraw/zinc/35/76/09/569357609.db2.gz CBFVWYNPRARRBZ-ATVHPVEESA-N 0 2 430.913 5.865 50 10 IKCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(Cl)c(Cl)c1 ZINC000008972171 569492803 /nfs/dbraw/zinc/49/28/03/569492803.db2.gz AHTWDEQYVCMCAK-GHXNOFRVSA-N 0 2 440.080 5.263 50 10 IKCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000008974238 569492862 /nfs/dbraw/zinc/49/28/62/569492862.db2.gz BWCQTMLPZQOPFK-XKZIYDEJSA-N 0 2 439.446 5.335 50 10 IKCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1c2ccccc2cc2ccccc21 ZINC000000723624 132229811 /nfs/dbraw/zinc/22/98/11/132229811.db2.gz AFFUDDFWSUQVHZ-HMAPJEAMSA-N 0 2 426.859 5.313 50 10 IKCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000001160765 132237872 /nfs/dbraw/zinc/23/78/72/132237872.db2.gz TUJZBCBYSOLHBZ-CPNJWEJPSA-N 0 2 445.431 5.232 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(C)cc3)C2=O)cc1 ZINC000008769858 132293717 /nfs/dbraw/zinc/29/37/17/132293717.db2.gz OUWSMSPRNUFWFI-GXDFBKAQSA-N 0 2 441.531 5.229 50 10 IKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccccc1OCc1ccccc1Cl ZINC000008768559 132293737 /nfs/dbraw/zinc/29/37/37/132293737.db2.gz SGBFOKFFNWJOAV-RGEXLXHISA-N 0 2 432.863 5.426 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4)c3C)C2=O)cc1 ZINC000009076595 132302214 /nfs/dbraw/zinc/30/22/14/132302214.db2.gz HMELNVRBDFFHHJ-GIKSKMNSSA-N 0 2 441.531 5.274 50 10 IKCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000009357362 132314378 /nfs/dbraw/zinc/31/43/78/132314378.db2.gz JJWOTRBBDGWIET-YBEGLDIGSA-N 0 2 445.233 5.899 50 10 IKCALN C[C@H](Oc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)c1ccccc1 ZINC000009679390 132325579 /nfs/dbraw/zinc/32/55/79/132325579.db2.gz JSABNVDEHAXQIJ-PZBNQXIHSA-N 0 2 446.890 5.146 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3C)C2=O)cc1 ZINC000013661932 132352641 /nfs/dbraw/zinc/35/26/41/132352641.db2.gz FMBIWAUAVADMIQ-GJQHCVRFSA-N 0 2 441.531 5.025 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3C)C2=O)cc1 ZINC000013661935 132352675 /nfs/dbraw/zinc/35/26/75/132352675.db2.gz FMBIWAUAVADMIQ-WSLHGYQHSA-N 0 2 441.531 5.025 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(C)cc3)C2=O)cc1 ZINC000013685382 132353498 /nfs/dbraw/zinc/35/34/98/132353498.db2.gz OUWSMSPRNUFWFI-UZXDDYOISA-N 0 2 441.531 5.025 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1 ZINC000013688646 132353566 /nfs/dbraw/zinc/35/35/66/132353566.db2.gz CXUKZOZNGRYCOE-UZXDDYOISA-N 0 2 441.531 5.025 50 10 IKCALN Cc1ccc(Cn2cc(C=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c3ccccc32)cc1 ZINC000013688180 132353601 /nfs/dbraw/zinc/35/36/01/132353601.db2.gz SMYSETRPMONZDZ-IWIPYMOSSA-N 0 2 449.510 5.813 50 10 IKCALN Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 ZINC000013688198 132353616 /nfs/dbraw/zinc/35/36/16/132353616.db2.gz 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CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3)N=C1C)CCCCC2 ZINC000008387476 556162744 /nfs/dbraw/zinc/16/27/44/556162744.db2.gz RVEYWVSGAXSZJH-RGEXLXHISA-N 0 2 437.565 5.221 50 10 IKCALN O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000010059721 556324004 /nfs/dbraw/zinc/32/40/04/556324004.db2.gz ZKUPEOZMYCRHAH-UHFFFAOYSA-N 0 2 440.735 5.679 50 10 IKCALN O=S(=O)(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc(Cl)cc1F ZINC000013070481 556453294 /nfs/dbraw/zinc/45/32/94/556453294.db2.gz CHLWQRYHPDRQJU-UHFFFAOYSA-N 0 2 444.940 6.070 50 10 IKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3cccc(Cl)c3)N=C2C)sc2c1CCCC2 ZINC000101112492 557256219 /nfs/dbraw/zinc/25/62/19/557256219.db2.gz ICEAPJRSKQAHBI-SFQUDFHCSA-N 0 2 443.956 5.176 50 10 IKCALN CCOC(=O)c1c(N=CC2C(=O)N(c3ccc(Cl)cc3)N=C2C)sc2c1CCCC2 ZINC000100500786 557262424 /nfs/dbraw/zinc/26/24/24/557262424.db2.gz BWLNDJAKXONLHO-ATVHPVEESA-N 0 2 443.956 5.176 50 10 IKCALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000100148589 557335355 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Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002394070 132253575 /nfs/dbraw/zinc/25/35/75/132253575.db2.gz ZWQIVBBFJVJUOZ-MTJSOVHGSA-N 0 2 447.922 5.031 50 10 IKCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccccc1OCc1ccccc1 ZINC000002968885 132260024 /nfs/dbraw/zinc/26/00/24/132260024.db2.gz JEJMBQUOEHYKKD-DEDYPNTBSA-N 0 2 432.863 5.426 50 10 IKCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000008997238 132300182 /nfs/dbraw/zinc/30/01/82/132300182.db2.gz GBDYHGFPZJPSBN-ZVHZXABRSA-N 0 2 441.531 5.199 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)C2=O)cc1 ZINC000009066372 132301705 /nfs/dbraw/zinc/30/17/05/132301705.db2.gz WMLYDIJGRFEQPV-BOPFTXTBSA-N 0 2 441.270 5.228 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)C2=O)cc1 ZINC000009076340 132302192 /nfs/dbraw/zinc/30/21/92/132302192.db2.gz FYFCQYPJTMHBMT-CPOQMQJTSA-N 0 2 448.906 5.780 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000009428566 132316862 /nfs/dbraw/zinc/31/68/62/132316862.db2.gz OTSGBYTWBOUUEP-JTMDUIFQSA-N 0 2 448.906 5.780 50 10 IKCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000013897222 132355408 /nfs/dbraw/zinc/35/54/08/132355408.db2.gz AVXSNWOQUAJGIE-WJDWOHSUSA-N 0 2 437.795 5.015 50 10 IKCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000013940512 132355458 /nfs/dbraw/zinc/35/54/58/132355458.db2.gz QMSZGOKXNWRTFE-PDGQHHTCSA-N 0 2 438.892 5.059 50 10 IKCALN Cc1ccc(Cl)cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000014010727 132355792 /nfs/dbraw/zinc/35/57/92/132355792.db2.gz UBFJHUJBQABRAO-WOJGMQOQSA-N 0 2 441.270 5.228 50 10 IKCALN CC[C@@H](C)c1ccc(-c2csc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000012521099 522426405 /nfs/dbraw/zinc/42/64/05/522426405.db2.gz LQZOCFIXSKEFNQ-CQSZACIVSA-N 0 2 429.567 5.083 50 10 IKCALN S=C(NN=c1nnc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(Cl)cc1 ZINC000000642502 555518950 /nfs/dbraw/zinc/51/89/50/555518950.db2.gz SYIOTGPTRFOMQH-UHFFFAOYSA-N 0 2 432.940 5.173 50 10 IKCALN Cc1ccc(Sc2cc(NS(=O)(=O)c3cccs3)c3ccccc3c2O)cc1 ZINC000002184842 555755279 /nfs/dbraw/zinc/75/52/79/555755279.db2.gz XMDCWYSVDPQTDM-UHFFFAOYSA-N 0 2 427.572 5.867 50 10 IKCALN O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Br)cc1 ZINC000002763039 556135670 /nfs/dbraw/zinc/13/56/70/556135670.db2.gz FBFMKKIVNBXQGY-UHFFFAOYSA-N 0 2 429.748 5.027 50 10 IKCALN O=C1/C(=C\c2c(Cl)cc(Cl)c(O)c2Cl)SC(=S)N1Cc1ccccc1 ZINC000009310300 556278835 /nfs/dbraw/zinc/27/88/35/556278835.db2.gz XOXDRGCURUGCDJ-AWNIVKPZSA-N 0 2 430.765 5.754 50 10 IKCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1 ZINC000013894831 556328627 /nfs/dbraw/zinc/32/86/27/556328627.db2.gz CXUKZOZNGRYCOE-GXDFBKAQSA-N 0 2 441.531 5.229 50 10 IKCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3cccc(C)c3)C2=O)cc1 ZINC000017112265 556667832 /nfs/dbraw/zinc/66/78/32/556667832.db2.gz CXUKZOZNGRYCOE-JWGRYVKWSA-N 0 2 441.531 5.229 50 10 IKCALN CC(Nc1cccc(Cl)c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100094539 557285790 /nfs/dbraw/zinc/28/57/90/557285790.db2.gz ZBIQQMYJVYSRSX-GDNBJRDFSA-N 0 2 436.846 5.601 50 10 IKCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3)N=C1C)CCCCC2 ZINC000102658376 557362025 /nfs/dbraw/zinc/36/20/25/557362025.db2.gz RVEYWVSGAXSZJH-XMHGGMMESA-N 0 2 437.565 5.221 50 10 IKCALN CCOC(=O)c1c(-c2ccccc2)csc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100209387 557367486 /nfs/dbraw/zinc/36/74/86/557367486.db2.gz WUSADDIIJHYBTB-XMHGGMMESA-N 0 2 431.517 5.310 50 10 IKCALN CCOC(=O)c1c(-c2ccc(C)cc2)csc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100209377 557367516 /nfs/dbraw/zinc/36/75/16/557367516.db2.gz KPPSLOPPLQGBNL-ZHZULCJRSA-N 0 2 445.544 5.619 50 10 IKCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000033420310 557396286 /nfs/dbraw/zinc/39/62/86/557396286.db2.gz ZBNPYGOHLACHTI-JCMHNJIXSA-N 0 2 442.471 5.089 50 10 IKCALN 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569513760 /nfs/dbraw/zinc/51/37/60/569513760.db2.gz FPGUXLPKWAUZRN-NSIKDUERSA-N 0 2 446.764 5.767 50 10 IKCALN