smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O ZINC000009056476 132226455 /nfs/dbraw/zinc/22/64/55/132226455.db2.gz WYYUODPEGJJXHP-MDWZMJQESA-N 0 1 447.310 3.303 40 10 IGCBMN Cc1c(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cccc1[N+](=O)[O-] ZINC000408551275 555858992 /nfs/dbraw/zinc/85/89/92/555858992.db2.gz MTFIULPBVCVCSZ-FLIBITNWSA-N 0 1 434.836 3.439 40 10 IGCBMN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)o1 ZINC000408692266 556094819 /nfs/dbraw/zinc/09/48/19/556094819.db2.gz IVEZDSKMOIWCIK-LFIBNONCSA-N 0 1 425.397 3.268 40 10 IGCBMN CCCOc1c(OC)cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1[N+](=O)[O-] ZINC000032099532 556528867 /nfs/dbraw/zinc/52/88/67/556528867.db2.gz IEXXASSOLFLVDN-YVLHZVERSA-N 0 1 425.441 3.470 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3OC)C(=O)NC2=S)cc1 ZINC000408761879 556688018 /nfs/dbraw/zinc/68/80/18/556688018.db2.gz HOKGMIKVCHSNMY-GDNBJRDFSA-N 0 1 447.310 3.298 40 10 IGCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000408777060 556850617 /nfs/dbraw/zinc/85/06/17/556850617.db2.gz VASXLOSDCUUJST-WOJGMQOQSA-N 0 1 447.516 3.262 40 10 IGCBMN COc1cc(Cl)c(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc1OC ZINC000409172719 556984307 /nfs/dbraw/zinc/98/43/07/556984307.db2.gz HANJVXKTIJTIOI-XYOKQWHBSA-N 0 1 432.885 3.197 40 10 IGCBMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(OC)c1 ZINC000409222243 557017161 /nfs/dbraw/zinc/01/71/61/557017161.db2.gz WIUCFUSEOKWOBK-LFIBNONCSA-N 0 1 426.494 3.161 40 10 IGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)ccc1N1CCOCC1 ZINC000409238593 557020014 /nfs/dbraw/zinc/02/00/14/557020014.db2.gz AZJWBCDGQPRTGU-DTQAZKPQSA-N 0 1 441.940 3.316 40 10 IGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(OC)c1OC ZINC000409233801 557025275 /nfs/dbraw/zinc/02/52/75/557025275.db2.gz XLMXKYKHFOOUDU-RVDMUPIBSA-N 0 1 426.494 3.161 40 10 IGCBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000409263339 557041062 /nfs/dbraw/zinc/04/10/62/557041062.db2.gz MEOFJIJXUPILQY-UHFFFAOYSA-N 0 1 448.262 3.069 40 10 IGCBMN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002277947 557129289 /nfs/dbraw/zinc/12/92/89/557129289.db2.gz TZQKWHXWJUYKKX-OQLLNIDSSA-N 0 1 433.233 3.259 40 10 IGCBMN C#CCOc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC ZINC000033655877 569259420 /nfs/dbraw/zinc/25/94/20/569259420.db2.gz JRXYPXMSFNXICS-WJDWOHSUSA-N 0 1 441.281 3.321 40 10 IGCBMN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000217411352 569261498 /nfs/dbraw/zinc/26/14/98/569261498.db2.gz MXPGAVYMLYECIT-NTUHNPAUSA-N 0 1 447.856 3.097 40 10 IGCBMN CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3C)C(=O)NC2=S)cc1 ZINC000408548304 555803160 /nfs/dbraw/zinc/80/31/60/555803160.db2.gz FYZSNBAUXFZLSZ-GZTJUZNOSA-N 0 1 426.494 3.242 40 10 IGCBMN C[NH+]1CCN(c2ccc(/C=C(/Sc3nc4ccccc4[nH]3)C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000408634387 556014682 /nfs/dbraw/zinc/01/46/82/556014682.db2.gz QNRZCLHYJNGPHD-CPNJWEJPSA-N 0 1 439.497 3.441 40 10 IGCBMN Cc1ccc(NC(=O)COc2ccccc2/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000408694545 556096823 /nfs/dbraw/zinc/09/68/23/556096823.db2.gz JLNKHYGYFMYWHM-XSFVSMFZSA-N 0 1 447.491 3.417 40 10 IGCBMN CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000016691689 556627337 /nfs/dbraw/zinc/62/73/37/556627337.db2.gz AIGLHGOYBOPICT-ZSOIEALJSA-N 0 1 427.369 3.214 40 10 IGCBMN CN(C)c1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000000943940 556748370 /nfs/dbraw/zinc/74/83/70/556748370.db2.gz OPRNKVGFEOBUFJ-VBQJREDUSA-N 0 1 429.489 3.083 40 10 IGCBMN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(Br)cc(OC)c1O ZINC000408817130 556863851 /nfs/dbraw/zinc/86/38/51/556863851.db2.gz KQYHTOQIDYMJRZ-QGZVFWFLSA-N 0 1 447.285 3.492 40 10 IGCBMN Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[nH]c(N3C[C@@H](C)O[C@H](C)C3)nc2C1 ZINC000072347294 556918581 /nfs/dbraw/zinc/91/85/81/556918581.db2.gz UDISDRQZQVBDFC-RTBURBONSA-N 0 1 437.588 3.263 40 10 IGCBMN CC(C)Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br ZINC000409374758 557090186 /nfs/dbraw/zinc/09/01/86/557090186.db2.gz YOAINCRLSQILNC-RIYZIHGNSA-N 0 1 433.258 3.491 40 10 IGCBMN CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4ccc(C)cc4O)[n-]n3c(=O)c2C1 ZINC000100234002 557252094 /nfs/dbraw/zinc/25/20/94/557252094.db2.gz DBAAMNZUKXKXPK-NRFANRHFSA-N 0 1 449.555 3.471 40 10 IGCBMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC(C)CC3)cc2)s1 ZINC000222892538 557399670 /nfs/dbraw/zinc/39/96/70/557399670.db2.gz IXZVGHOGMSGSJQ-CQSZACIVSA-N 0 1 437.591 3.162 40 10 IGCBMN COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1C ZINC000108925173 569253176 /nfs/dbraw/zinc/25/31/76/569253176.db2.gz LDOSHFBZSQUODO-XDHOZWIPSA-N 0 1 447.447 3.136 40 10 IGCBMN C=CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000108993326 569260974 /nfs/dbraw/zinc/26/09/74/569260974.db2.gz RCUOGCGECBOFID-GDNBJRDFSA-N 0 1 429.270 3.484 40 10 IGCBMN COc1ccccc1Oc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cn1 ZINC000408547108 555802107 /nfs/dbraw/zinc/80/21/07/555802107.db2.gz XWZBJUODWIXZDS-VBKFSLOCSA-N 0 1 434.408 3.050 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)NC2=S)cc1 ZINC000408763021 556828204 /nfs/dbraw/zinc/82/82/04/556828204.db2.gz GWBJMYKECSVYNZ-AQTBWJFISA-N 0 1 448.456 3.339 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3ccccc3OC(C)C)C(=O)NC2=S)c(OC)c1 ZINC000409065199 556941389 /nfs/dbraw/zinc/94/13/89/556941389.db2.gz IBVWBRYAHKLXAV-LFIBNONCSA-N 0 1 426.494 3.322 40 10 IGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)NC2=S)c(C)c1 ZINC000409141009 556972397 /nfs/dbraw/zinc/97/23/97/556972397.db2.gz GPVXKCSTQOWWCR-SFQUDFHCSA-N 0 1 439.512 3.110 40 10 IGCBMN Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)OC(C)C)cc2)C(=O)NC1=S ZINC000409189335 556995779 /nfs/dbraw/zinc/99/57/79/556995779.db2.gz JKRAOBSUWOZVQS-LDADJPATSA-N 0 1 438.505 3.157 40 10 IGCBMN CCN1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3sc(C)c(C)c3C(=O)OC)c2C)C1=O ZINC000409207290 556996415 /nfs/dbraw/zinc/99/64/15/556996415.db2.gz RIPKGAVYHXJVFC-OQLLNIDSSA-N 0 1 429.498 3.041 40 10 IGCBMN COc1cc(OC)c(OC)cc1/C=C1/SC(=S)N(NC(=O)c2cccs2)C1=O ZINC000409352932 557079947 /nfs/dbraw/zinc/07/99/47/557079947.db2.gz ZPBOOGMZRRFYMD-OVCLIPMQSA-N 0 1 436.536 3.320 40 10 IGCBMN CNC(=O)COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000223281160 557455329 /nfs/dbraw/zinc/45/53/29/557455329.db2.gz ZDSPFOQCPWAVTG-UHFFFAOYSA-N 0 1 437.930 3.389 40 10 IGCBMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)s1 ZINC000224330859 557592726 /nfs/dbraw/zinc/59/27/26/557592726.db2.gz OEXWLSBGCFVXJG-KGLIPLIRSA-N 0 1 437.591 3.162 40 10 IGCBMN CCOC(=O)COc1ccccc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059136438 557815871 /nfs/dbraw/zinc/81/58/71/557815871.db2.gz DQDNGJVALOWDMV-SDNWHVSQSA-N 0 1 428.441 3.439 40 10 IGCBMN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 ZINC000061997024 557829691 /nfs/dbraw/zinc/82/96/91/557829691.db2.gz UNYJANFBGVUIQP-MKZKIRMCSA-N 0 1 440.584 3.102 40 10 IGCBMN CCOC(=O)[C@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000033792822 569259887 /nfs/dbraw/zinc/25/98/87/569259887.db2.gz BVCMEPPWJLSQIA-MFVBVHDHSA-N 0 1 444.871 3.140 40 10 IGCBMN COc1ccc(-n2c(C)cc(/C=C3/C(=O)NN(c4ccccc4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000033787609 569259939 /nfs/dbraw/zinc/25/99/39/569259939.db2.gz AQQRQPGPCUKZEM-UNOMPAQXSA-N 0 1 432.436 3.472 40 10 IGCBMN COc1ccc(N2CCN(C[C@H](O)COCCOC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000072238833 569582777 /nfs/dbraw/zinc/58/27/77/569582777.db2.gz GOPCKZZYVDMBEX-YXPXJKJVSA-N 0 1 444.616 3.180 40 10 IGCBMN CCCCCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000408536627 555773227 /nfs/dbraw/zinc/77/32/27/555773227.db2.gz AERBXOIDUFEPNS-UHFFFAOYSA-N 0 1 425.279 3.166 40 10 IGCBMN COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)c1O ZINC000408742931 556216188 /nfs/dbraw/zinc/21/61/88/556216188.db2.gz UEKKRZHEZNKZHH-LCYFTJDESA-N 0 1 447.310 3.303 40 10 IGCBMN CCOc1cccc(N2C(=O)/C(=C\c3ccc(N(CC)CC)cc3O)C(=O)NC2=S)c1 ZINC000016678427 556623240 /nfs/dbraw/zinc/62/32/40/556623240.db2.gz YOOYRXVCYKFAGL-UNOMPAQXSA-N 0 1 439.537 3.468 40 10 IGCBMN Cc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1C ZINC000408810998 556862474 /nfs/dbraw/zinc/86/24/74/556862474.db2.gz QJDLNFIRHYPNPN-UHFFFAOYSA-N 0 1 429.270 3.394 40 10 IGCBMN CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3cccc(Cl)c3)C1=O)OCO2 ZINC000409101253 556955837 /nfs/dbraw/zinc/95/58/37/556955837.db2.gz WMSHHQYLQSCTCI-NSIKDUERSA-N 0 1 430.869 3.299 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(O)cc3)C(=O)NC2=S)c(OC)c1 ZINC000409106455 556958882 /nfs/dbraw/zinc/95/88/82/556958882.db2.gz NJGOGDWBTUDUKO-LDADJPATSA-N 0 1 449.488 3.031 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)NC2=S)c1C ZINC000409135577 556969110 /nfs/dbraw/zinc/96/91/10/556969110.db2.gz ZFRSJDQBIYJBPI-SFQUDFHCSA-N 0 1 439.512 3.110 40 10 IGCBMN CN(C)c1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000011990811 557237869 /nfs/dbraw/zinc/23/78/69/557237869.db2.gz OPRNKVGFEOBUFJ-JJRVBVJISA-N 0 1 429.489 3.083 40 10 IGCBMN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1C ZINC000034706961 569259883 /nfs/dbraw/zinc/25/98/83/569259883.db2.gz MIFNBUDNYBWRMH-UNOMPAQXSA-N 0 1 432.436 3.472 40 10 IGCBMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc2c(c1)OCO2 ZINC000107888427 569260709 /nfs/dbraw/zinc/26/07/09/569260709.db2.gz QSLGLRUCOORRHC-UYRXBGFRSA-N 0 1 444.443 3.464 40 10 IGCBMN Cc1cc(N2CCCC2)c(F)cc1CN1C[C@H]2C(=O)Nc3ccccc3C(=O)N[C@@]2(C)C1 ZINC000012231808 525060738 /nfs/dbraw/zinc/06/07/38/525060738.db2.gz ARMYAJGHIFYUIR-DFBJGRDBSA-N 0 1 436.531 3.307 40 10 IGCBMN CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I ZINC000035362391 556083917 /nfs/dbraw/zinc/08/39/17/556083917.db2.gz YVRPMOKADCSDNK-UVTDQMKNSA-N 0 1 434.233 3.151 40 10 IGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000409021961 556922809 /nfs/dbraw/zinc/92/28/09/556922809.db2.gz AYPOTQAXSXBVNP-NTUHNPAUSA-N 0 1 435.274 3.428 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccccc3)C(=O)NC2=S)c(OC)c1 ZINC000409107770 556959683 /nfs/dbraw/zinc/95/96/83/556959683.db2.gz UKUMFXBTJPCSDM-QGOAFFKASA-N 0 1 433.489 3.326 40 10 IGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(OC)c1OC ZINC000409140290 556971920 /nfs/dbraw/zinc/97/19/20/556971920.db2.gz DIMHHTDAVXEHSP-RVDMUPIBSA-N 0 1 426.494 3.161 40 10 IGCBMN COc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S ZINC000409171845 556983741 /nfs/dbraw/zinc/98/37/41/556983741.db2.gz BVBWHUGSCTYYPQ-JQIJEIRASA-N 0 1 425.510 3.500 40 10 IGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1C[C@@H]1CCCO1 ZINC000409193023 556992768 /nfs/dbraw/zinc/99/27/68/556992768.db2.gz AGUWVFOZAQIISY-KTZOAPACSA-N 0 1 427.501 3.254 40 10 IGCBMN Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[nH]c(N3C[C@H](C)O[C@@H](C)C3)nc2C1 ZINC000257310011 557003708 /nfs/dbraw/zinc/00/37/08/557003708.db2.gz UDISDRQZQVBDFC-OALUTQOASA-N 0 1 437.588 3.263 40 10 IGCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c2ccccc21 ZINC000409228753 557015621 /nfs/dbraw/zinc/01/56/21/557015621.db2.gz DOXIVXQVPFTSGY-WOJGMQOQSA-N 0 1 447.516 3.262 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccccn4)c3C)C(=O)NC2=S)cc1 ZINC000409245207 557027062 /nfs/dbraw/zinc/02/70/62/557027062.db2.gz PAFZYFRLIQWHOS-CPNJWEJPSA-N 0 1 432.505 3.329 40 10 IGCBMN COc1cc(C)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C(C)C ZINC000223309098 557457685 /nfs/dbraw/zinc/45/76/85/557457685.db2.gz MHALZIAMCZIXOU-UHFFFAOYSA-N 0 1 431.602 3.357 40 10 IGCBMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 ZINC000257280264 568702413 /nfs/dbraw/zinc/70/24/13/568702413.db2.gz OKEXUNFXBCVMPI-MRXNPFEDSA-N 0 1 442.516 3.394 40 10 IGCBMN COc1cc(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)OC(C)C ZINC000033546926 569259361 /nfs/dbraw/zinc/25/93/61/569259361.db2.gz UOFOOTSWVHQRQF-YVLHZVERSA-N 0 1 444.871 3.140 40 10 IGCBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1 ZINC000408551228 555859033 /nfs/dbraw/zinc/85/90/33/555859033.db2.gz MOUIWXNVGLZOKJ-LCYFTJDESA-N 0 1 433.848 3.009 40 10 IGCBMN COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c1C ZINC000408692178 556094855 /nfs/dbraw/zinc/09/48/55/556094855.db2.gz GLEGIIZZHPALFM-CPNJWEJPSA-N 0 1 435.480 3.285 40 10 IGCBMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NC1=S ZINC000408744032 556224583 /nfs/dbraw/zinc/22/45/83/556224583.db2.gz YGFUUJKYKNOABE-NTEUORMPSA-N 0 1 446.282 3.497 40 10 IGCBMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000409014770 556920577 /nfs/dbraw/zinc/92/05/77/556920577.db2.gz JFPYNWOPSUMSFG-SFQUDFHCSA-N 0 1 426.494 3.324 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O ZINC000409251301 557036523 /nfs/dbraw/zinc/03/65/23/557036523.db2.gz UUCYTGBGPOEIRT-AWNIVKPZSA-N 0 1 432.885 3.203 40 10 IGCBMN Cc1cccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)c1 ZINC000409270440 557042722 /nfs/dbraw/zinc/04/27/22/557042722.db2.gz GBJWJKHHCBZVOY-UHFFFAOYSA-N 0 1 448.262 3.069 40 10 IGCBMN CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@H+]4Cc4ccc(C)cc4O)[n-]n3c(=O)c2C1 ZINC000100234005 557252002 /nfs/dbraw/zinc/25/20/02/557252002.db2.gz DBAAMNZUKXKXPK-OAQYLSRUSA-N 0 1 449.555 3.471 40 10 IGCBMN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(C(=O)OC)cc1 ZINC000017094377 557484419 /nfs/dbraw/zinc/48/44/19/557484419.db2.gz NJVXVANTRIWMLG-MOSHPQCFSA-N 0 1 425.416 3.264 40 10 IGCBMN COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccc(C(=O)OC)cc1 ZINC000017101283 557490117 /nfs/dbraw/zinc/49/01/17/557490117.db2.gz IAYGPIJPZGMQII-STZFKDTASA-N 0 1 437.452 3.134 40 10 IGCBMN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)o1 ZINC000109027135 569253444 /nfs/dbraw/zinc/25/34/44/569253444.db2.gz FOWSRMBCINAOIG-MHWRWJLKSA-N 0 1 437.364 3.118 40 10 IGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC(C)C ZINC000033728791 569259767 /nfs/dbraw/zinc/25/97/67/569259767.db2.gz LRZJTDHYNLRZND-SXGWCWSVSA-N 0 1 444.871 3.140 40 10 IGCBMN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1C ZINC000033782953 569259915 /nfs/dbraw/zinc/25/99/15/569259915.db2.gz NRZFYABOQPFJTK-UNOMPAQXSA-N 0 1 432.436 3.472 40 10 IGCBMN CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Oc2ccc([N+](=O)[O-])cn2)c1 ZINC000107913525 569260638 /nfs/dbraw/zinc/26/06/38/569260638.db2.gz CUJOGYYZBJYGOO-UNOMPAQXSA-N 0 1 445.435 3.310 40 10 IGCBMN COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(OC)cc3O)n2)cn1 ZINC000035425251 523962475 /nfs/dbraw/zinc/96/24/75/523962475.db2.gz FVCJHOXHNLUPLZ-SFHVURJKSA-N 0 1 425.489 3.241 40 10 biogenic,in-vitro IGCBMN Cc1cc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1[N+](=O)[O-] ZINC000408552811 555880975 /nfs/dbraw/zinc/88/09/75/555880975.db2.gz VQFPYSJNWWFHQP-WQLSENKSSA-N 0 1 434.836 3.439 40 10 IGCBMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000408739870 556211275 /nfs/dbraw/zinc/21/12/75/556211275.db2.gz BCPBCUADUPMFLA-RIYZIHGNSA-N 0 1 432.255 3.189 40 10 IGCBMN O=C1NC(=O)C(=Cc2cc(Br)ccc2OCc2cccc(Cl)c2)C(=O)N1 ZINC000408812857 556863013 /nfs/dbraw/zinc/86/30/13/556863013.db2.gz XJRNPECOFOWSNN-UHFFFAOYSA-N 0 1 435.661 3.431 40 10 IGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1Cc1cc(C)cc(C)c1 ZINC000408870353 556874686 /nfs/dbraw/zinc/87/46/86/556874686.db2.gz VXPPWWIATBOXAB-UHFFFAOYSA-N 0 1 443.297 3.415 40 10 IGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1NC(=O)c1ccccc1 ZINC000409213788 557008437 /nfs/dbraw/zinc/00/84/37/557008437.db2.gz TWOBWHIAMWSBFM-XSFVSMFZSA-N 0 1 444.516 3.320 40 10 IGCBMN CCC(=O)N1CCc2c(=O)n3[n-]c([C@H]4CCCC[N@H+]4Cc4ccccc4O)cc3nc2C1 ZINC000100234121 557252465 /nfs/dbraw/zinc/25/24/65/557252465.db2.gz NOZUBCKSGUDUNZ-HXUWFJFHSA-N 0 1 435.528 3.162 40 10 IGCBMN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)c(C)c1 ZINC000107800499 569251366 /nfs/dbraw/zinc/25/13/66/569251366.db2.gz PVZDALUVEYSVIF-WOJGMQOQSA-N 0 1 434.404 3.297 40 10 IGCBMN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21)N1CCCCC1 ZINC000001105133 569259039 /nfs/dbraw/zinc/25/90/39/569259039.db2.gz MWZXTBXUHITVBH-ZHZULCJRSA-N 0 1 448.523 3.058 40 10 IGCBMN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692610 556095773 /nfs/dbraw/zinc/09/57/73/556095773.db2.gz QOXWSIBCEDGLBL-MDWZMJQESA-N 0 1 437.290 3.261 40 10 IGCBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1cc(Br)c(Br)o1 ZINC000408694904 556097101 /nfs/dbraw/zinc/09/71/01/556097101.db2.gz NUCGJVXRUBVESA-WEVVVXLNSA-N 0 1 432.068 3.209 40 10 IGCBMN CN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1 ZINC000408739760 556210600 /nfs/dbraw/zinc/21/06/00/556210600.db2.gz ACAQLKRFWFVDGU-MHWRWJLKSA-N 0 1 430.327 3.346 40 10 IGCBMN Cc1ccccc1N1C(=O)/C(=C/c2cccc(I)c2)C(=O)NC1=S ZINC000016362862 556603103 /nfs/dbraw/zinc/60/31/03/556603103.db2.gz LAYFANNADWWPPT-GXDHUFHOSA-N 0 1 448.285 3.431 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(I)o3)C(=O)NC2=S)c1 ZINC000408765125 556829308 /nfs/dbraw/zinc/82/93/08/556829308.db2.gz WPMMWRJMBMFPOF-XYOKQWHBSA-N 0 1 438.246 3.024 40 10 IGCBMN Cc1ccc(COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1C ZINC000408805881 556861083 /nfs/dbraw/zinc/86/10/83/556861083.db2.gz IAMJPPYHQWPEEK-UHFFFAOYSA-N 0 1 429.270 3.394 40 10 IGCBMN Cc1cc(C)cc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1 ZINC000408900081 556881991 /nfs/dbraw/zinc/88/19/91/556881991.db2.gz SPLWXFWURADUBA-UHFFFAOYSA-N 0 1 429.270 3.394 40 10 IGCBMN CCOC(=O)c1c(C)c(C)sc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1C ZINC000408998954 556913590 /nfs/dbraw/zinc/91/35/90/556913590.db2.gz JONDHSGQHCAUJY-DHDCSXOGSA-N 0 1 429.498 3.041 40 10 IGCBMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000409100664 556955283 /nfs/dbraw/zinc/95/52/83/556955283.db2.gz WBQVBPGAXHVXSX-LDADJPATSA-N 0 1 427.913 3.008 40 10 IGCBMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)c(OC)c1 ZINC000409171797 556983820 /nfs/dbraw/zinc/98/38/20/556983820.db2.gz APIPAWCHXNZHSF-GHRIWEEISA-N 0 1 439.537 3.381 40 10 IGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000409193025 556992748 /nfs/dbraw/zinc/99/27/48/556992748.db2.gz AGUWVFOZAQIISY-PCJMVEANSA-N 0 1 427.501 3.254 40 10 IGCBMN COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccc(OC)cc1OC ZINC000017103333 557491942 /nfs/dbraw/zinc/49/19/42/557491942.db2.gz APCMTJDAFQYPPT-HMAPJEAMSA-N 0 1 439.468 3.364 40 10 IGCBMN C#CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC ZINC000033452388 569259317 /nfs/dbraw/zinc/25/93/17/569259317.db2.gz VSWSHTOTXZSQOX-WJDWOHSUSA-N 0 1 441.281 3.321 40 10 IGCBMN O=C(Oc1ccccc1/C=C1\C(=O)NN(c2ccccc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000033667620 569259576 /nfs/dbraw/zinc/25/95/76/569259576.db2.gz OCCUWMUFAQVHSG-XMHGGMMESA-N 0 1 429.388 3.275 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3ccccc3I)C(=O)NC2=S)c1 ZINC000408550383 555863502 /nfs/dbraw/zinc/86/35/02/555863502.db2.gz GUGDGNPPGKPJST-GXDHUFHOSA-N 0 1 448.285 3.431 40 10 IGCBMN CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)cc1 ZINC000408692438 556095492 /nfs/dbraw/zinc/09/54/92/556095492.db2.gz MJQYDQXULSVONU-FYJGNVAPSA-N 0 1 434.496 3.457 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)NC2=S)cc1 ZINC000408788451 556856615 /nfs/dbraw/zinc/85/66/15/556856615.db2.gz DDSHHKCPBLPCRR-UDWIEESQSA-N 0 1 432.505 3.329 40 10 IGCBMN O=C1NC(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)c(Cl)c2)C(=O)N1 ZINC000408810584 556862112 /nfs/dbraw/zinc/86/21/12/556862112.db2.gz JEPXRIFGONQNAF-UHFFFAOYSA-N 0 1 435.661 3.431 40 10 IGCBMN CCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1 ZINC000409095470 556952989 /nfs/dbraw/zinc/95/29/89/556952989.db2.gz BGTGSXQWFQPJMZ-AQTBWJFISA-N 0 1 439.537 3.381 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(C)c3)C(=O)NC2=S)c1C ZINC000409125348 556964916 /nfs/dbraw/zinc/96/49/16/556964916.db2.gz NDBZRKXGBKXIAO-XMHGGMMESA-N 0 1 435.549 3.280 40 10 IGCBMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1 ZINC000409125429 556964958 /nfs/dbraw/zinc/96/49/58/556964958.db2.gz AGBBTPBIDCAJFB-MHWRWJLKSA-N 0 1 445.903 3.147 40 10 IGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1C[C@@H]1CCCO1 ZINC000409205211 557003370 /nfs/dbraw/zinc/00/33/70/557003370.db2.gz ORMMPLXXTNUBSZ-PYJSORCASA-N 0 1 427.501 3.254 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc(OC)c1OC ZINC000409239342 557020621 /nfs/dbraw/zinc/02/06/21/557020621.db2.gz MXLQHXAQADWMIW-XYOKQWHBSA-N 0 1 432.885 3.197 40 10 IGCBMN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000409371018 557089723 /nfs/dbraw/zinc/08/97/23/557089723.db2.gz CNGGQMZVPJVLTM-NTUHNPAUSA-N 0 1 449.257 3.111 40 10 IGCBMN COc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)c(Cl)c1Cl ZINC000216938462 557163797 /nfs/dbraw/zinc/16/37/97/557163797.db2.gz SYFVMSKNJWIVED-UHFFFAOYSA-N 0 1 444.384 3.232 40 10 IGCBMN Cc1cc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)ccc1OCC(=O)N(C)C ZINC000223249554 557451029 /nfs/dbraw/zinc/45/10/29/557451029.db2.gz MMWBGCTXMHORDK-UHFFFAOYSA-N 0 1 431.539 3.386 40 10 IGCBMN CCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(CC)C2=O)c2cc(Br)ccc21 ZINC000059087283 557813751 /nfs/dbraw/zinc/81/37/51/557813751.db2.gz QCNYRSZRLZSMPR-VGOFMYFVSA-N 0 1 448.273 3.289 40 10 IGCBMN COc1cccc(Oc2ccc(NC=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)cn2)c1 ZINC000408547075 555802101 /nfs/dbraw/zinc/80/21/01/555802101.db2.gz PPEOAHALPQCPSX-PDGQHHTCSA-N 0 1 434.408 3.050 40 10 IGCBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000408551610 555859636 /nfs/dbraw/zinc/85/96/36/555859636.db2.gz OPJYERDCQLJSDT-UVTDQMKNSA-N 0 1 447.875 3.400 40 10 IGCBMN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)o1 ZINC000408692249 556095021 /nfs/dbraw/zinc/09/50/21/556095021.db2.gz ILEUHTFOLAPJIV-LFIBNONCSA-N 0 1 425.397 3.268 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000408722581 556149502 /nfs/dbraw/zinc/14/95/02/556149502.db2.gz LEZULCTYGNOBIG-AWNIVKPZSA-N 0 1 447.856 3.097 40 10 IGCBMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NC1=S ZINC000408740106 556211667 /nfs/dbraw/zinc/21/16/67/556211667.db2.gz DOOQZNJQUXBBEN-NTEUORMPSA-N 0 1 446.282 3.497 40 10 IGCBMN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000409231203 557022995 /nfs/dbraw/zinc/02/29/95/557022995.db2.gz IKYSVHDDVTVBED-LDADJPATSA-N 0 1 447.516 3.344 40 10 IGCBMN CCOc1ccc(CCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1OCC ZINC000217021248 557166909 /nfs/dbraw/zinc/16/69/09/557166909.db2.gz NPUDAZVWDSGTRE-UHFFFAOYSA-N 0 1 425.573 3.485 40 10 IGCBMN CCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000225776899 557776320 /nfs/dbraw/zinc/77/63/20/557776320.db2.gz IGVFFIONSPAIEV-UHFFFAOYSA-N 0 1 426.586 3.410 40 10 IGCBMN CCOc1cc2c(cc1C=C1C(=O)NC(=S)N(c3ccc(OC)cc3)C1=O)OCO2 ZINC000096476717 557838187 /nfs/dbraw/zinc/83/81/87/557838187.db2.gz NZOWUNRCEUOFAZ-OVCLIPMQSA-N 0 1 426.450 3.494 40 10 IGCBMN CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000033792820 569259937 /nfs/dbraw/zinc/25/99/37/569259937.db2.gz BVCMEPPWJLSQIA-GPLLRDDGSA-N 0 1 444.871 3.140 40 10 IGCBMN O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1)Nc1ccccc1F ZINC000035128725 569260248 /nfs/dbraw/zinc/26/02/48/569260248.db2.gz JFRPGWRLBXPVCK-RGEXLXHISA-N 0 1 431.423 3.305 40 10 IGCBMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCc1ccc2c(c1)OCO2 ZINC000107888430 569260668 /nfs/dbraw/zinc/26/06/68/569260668.db2.gz QSLGLRUCOORRHC-CPNJWEJPSA-N 0 1 444.443 3.464 40 10 IGCBMN Cc1cc(Br)ccc1NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000408531017 555728730 /nfs/dbraw/zinc/72/87/30/555728730.db2.gz KBGLCDXXMKRVDQ-FOWTUZBSSA-N 0 1 428.286 3.374 40 10 IGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1 ZINC000408734851 556201443 /nfs/dbraw/zinc/20/14/43/556201443.db2.gz GFXRCNZRQZBUCL-UHFFFAOYSA-N 0 1 445.269 3.176 40 10 IGCBMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408743777 556224231 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ZINC000257280263 568702131 /nfs/dbraw/zinc/70/21/31/568702131.db2.gz OKEXUNFXBCVMPI-INIZCTEOSA-N 0 1 442.516 3.394 40 10 IGCBMN CCN(CC)c1ccc(C[N@@H+]2CCc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c3C2)c(O)c1 ZINC000012117877 569224701 /nfs/dbraw/zinc/22/47/01/569224701.db2.gz PQYWYNISLSSRJL-QGZVFWFLSA-N 0 1 425.577 3.116 40 10 IGCBMN CCN(CC)c1ccc(C[N@H+]2CCc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c3C2)c(O)c1 ZINC000012117877 569224703 /nfs/dbraw/zinc/22/47/03/569224703.db2.gz PQYWYNISLSSRJL-QGZVFWFLSA-N 0 1 425.577 3.116 40 10 IGCBMN O=C(COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1)Nc1cccc(F)c1 ZINC000033696066 569259633 /nfs/dbraw/zinc/25/96/33/569259633.db2.gz SQTPUTIXOWJOOG-BKUYFWCQSA-N 0 1 431.423 3.305 40 10 IGCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(O)c(I)c1 ZINC000038160874 569260199 /nfs/dbraw/zinc/26/01/99/569260199.db2.gz SFCVBPFUEPLKLB-IZZDOVSWSA-N 0 1 438.177 3.092 40 10 IGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1O[C@@H](C)C(=O)OC ZINC000108994564 569260929 /nfs/dbraw/zinc/26/09/29/569260929.db2.gz NIUPMKIJFDFCAE-ATTDUZETSA-N 0 1 444.871 3.140 40 10 IGCBMN COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)cc1 ZINC000019085746 524426944 /nfs/dbraw/zinc/42/69/44/524426944.db2.gz JPBJEYVSGLUFIJ-VWLOTQADSA-N 0 1 437.584 3.486 40 10 IGCBMN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)c(N2N=N2)c1)c1ccccc1 ZINC000001651890 555708252 /nfs/dbraw/zinc/70/82/52/555708252.db2.gz RAXBFWWKTQKMQO-UHFFFAOYSA-N 0 1 429.483 3.390 40 10 IGCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)C(=O)NC2=S)c1 ZINC000408744297 556225214 /nfs/dbraw/zinc/22/52/14/556225214.db2.gz ZJDKULLMDBSULC-RIYZIHGNSA-N 0 1 447.310 3.385 40 10 IGCBMN CN(C)c1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1Br ZINC000409021837 556922485 /nfs/dbraw/zinc/92/24/85/556922485.db2.gz BHHBKEVLTZMGAA-ZSOIEALJSA-N 0 1 448.317 3.486 40 10 IGCBMN COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)c1OC(C)C ZINC000409168714 556983232 /nfs/dbraw/zinc/98/32/32/556983232.db2.gz RUEUNBQVGZRCQD-NTCAYCPXSA-N 0 1 426.494 3.322 40 10 IGCBMN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2cc(C)ccc2C)C1=O ZINC000409231224 557022851 /nfs/dbraw/zinc/02/28/51/557022851.db2.gz IWWTZCNSLZJMDV-OQLLNIDSSA-N 0 1 426.494 3.161 40 10 IGCBMN Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000059858853 557827694 /nfs/dbraw/zinc/82/76/94/557827694.db2.gz WFPAVCZMAGXVFB-RCCKNPSSSA-N 0 1 443.507 3.165 40 10 IGCBMN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 ZINC000061997022 557829736 /nfs/dbraw/zinc/82/97/36/557829736.db2.gz UNYJANFBGVUIQP-NSVLHPQCSA-N 0 1 440.584 3.102 40 10 IGCBMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC(=O)Nc1ccccc1 ZINC000034896184 569260028 /nfs/dbraw/zinc/26/00/28/569260028.db2.gz LYVJYNQPHXMRQE-HMMYKYKNSA-N 0 1 443.459 3.174 40 10 IGCBMN C=CCOc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)cc1OC ZINC000034765793 569260063 /nfs/dbraw/zinc/26/00/63/569260063.db2.gz RKLLBCLQSKOAFB-WJDWOHSUSA-N 0 1 429.270 3.484 40 10 IGCBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)n2C ZINC000408530186 555726595 /nfs/dbraw/zinc/72/65/95/555726595.db2.gz LMZKVPRVASOYMD-UVTDQMKNSA-N 0 1 440.847 3.157 40 10 IGCBMN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(Br)cc(OC)c1O ZINC000408817125 556863993 /nfs/dbraw/zinc/86/39/93/556863993.db2.gz KQYHTOQIDYMJRZ-KRWDZBQOSA-N 0 1 447.285 3.492 40 10 IGCBMN Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[nH]c(N3C[C@@H](C)O[C@@H](C)C3)nc2C1 ZINC000072347293 556918697 /nfs/dbraw/zinc/91/86/97/556918697.db2.gz UDISDRQZQVBDFC-KDURUIRLSA-N 0 1 437.588 3.263 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OC)c1OC ZINC000409125027 556964717 /nfs/dbraw/zinc/96/47/17/556964717.db2.gz MDKCJFSLSJIBBX-OQLLNIDSSA-N 0 1 426.494 3.161 40 10 IGCBMN COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2OC)C1=O ZINC000409173898 556984808 /nfs/dbraw/zinc/98/48/08/556984808.db2.gz OVVQRRTVIHAPSB-JLHYYAGUSA-N 0 1 447.310 3.298 40 10 IGCBMN COc1cccc(N2C(=O)/C(=C/c3cc(C)n(C[C@@H]4CCCO4)c3C)C(=O)NC2=S)c1 ZINC000409197641 556994984 /nfs/dbraw/zinc/99/49/84/556994984.db2.gz LEXJIKFICHESDA-ATASCALFSA-N 0 1 439.537 3.124 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OC)c1OC ZINC000409242002 557032355 /nfs/dbraw/zinc/03/23/55/557032355.db2.gz PPOISILZENDIBW-OQLLNIDSSA-N 0 1 426.494 3.161 40 10 IGCBMN Cc1ccccc1NC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000409255310 557034624 /nfs/dbraw/zinc/03/46/24/557034624.db2.gz JLAQTHFLHBZQRW-UHFFFAOYSA-N 0 1 448.262 3.069 40 10 IGCBMN C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000219692799 557263083 /nfs/dbraw/zinc/26/30/83/557263083.db2.gz ZHHXCNLXBIHXAC-MRXNPFEDSA-N 0 1 432.362 3.285 40 10 IGCBMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)s1 ZINC000222892466 557399346 /nfs/dbraw/zinc/39/93/46/557399346.db2.gz IXZVGHOGMSGSJQ-AWEZNQCLSA-N 0 1 437.591 3.162 40 10 IGCBMN COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OC)C2=O)cc1 ZINC000059417344 557822851 /nfs/dbraw/zinc/82/28/51/557822851.db2.gz OKAMORHTJWIGQF-MHWRWJLKSA-N 0 1 445.269 3.128 40 10 IGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccccc1Br ZINC000024543574 568860631 /nfs/dbraw/zinc/86/06/31/568860631.db2.gz HKPJDHMCGNTRML-UHFFFAOYSA-N 0 1 445.225 3.267 40 10 IGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OC(C)=O ZINC000033762015 569259805 /nfs/dbraw/zinc/25/98/05/569259805.db2.gz UPMGIHUMWVRZFM-DHDCSXOGSA-N 0 1 445.269 3.235 40 10 IGCBMN CCOC(=O)[C@H](C)Oc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000033792823 569259962 /nfs/dbraw/zinc/25/99/62/569259962.db2.gz BVCMEPPWJLSQIA-HNEYUBDGSA-N 0 1 444.871 3.140 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(Br)c3)C(=O)NC2=S)cc1 ZINC000408760573 556687494 /nfs/dbraw/zinc/68/74/94/556687494.db2.gz AZRVXWQBIQVLIA-ZROIWOOFSA-N 0 1 447.310 3.298 40 10 IGCBMN Cc1cc(C)cc(COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408899101 556883678 /nfs/dbraw/zinc/88/36/78/556883678.db2.gz ZAWSQWDSZBUBQL-UHFFFAOYSA-N 0 1 429.270 3.394 40 10 IGCBMN CCOc1ccc(N2C(=O)/C(=C\c3cc4c(cc3OCC)OCO4)C(=O)NC2=S)cc1 ZINC000409091926 556952174 /nfs/dbraw/zinc/95/21/74/556952174.db2.gz VUFNVGSRCAAIAX-SXGWCWSVSA-N 0 1 440.477 3.044 40 10 IGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)C(=O)NC2=S)cc1 ZINC000409187436 556988357 /nfs/dbraw/zinc/98/83/57/556988357.db2.gz QHYXKKYYFWEGAQ-XDHOZWIPSA-N 0 1 438.505 3.157 40 10 IGCBMN Cc1ccc(N2C(=O)/C(=C\c3cc4c(cc3Br)OCO4)C(=O)NC2=S)cc1 ZINC000004471928 132272192 /nfs/dbraw/zinc/27/21/92/132272192.db2.gz GBTMPTJTDQQPAK-MLPAPPSSSA-N 0 1 445.294 3.318 40 10 IGCBMN COCCNc1ncccc1-c1noc([C@@H]2CCCN2Cc2ccc(OC)cc2O)n1 ZINC000035424942 523967247 /nfs/dbraw/zinc/96/72/47/523967247.db2.gz NTMNVSHOFJLHTL-SFHVURJKSA-N 0 1 425.489 3.241 40 10 biogenic,in-vitro IGCBMN COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(OC)cc3O)n2)cn1 ZINC000035425469 524041673 /nfs/dbraw/zinc/04/16/73/524041673.db2.gz BIROPNAGKJSGDV-SFHVURJKSA-N 0 1 426.473 3.208 40 10 biogenic,in-vitro IGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000408743758 556224236 /nfs/dbraw/zinc/22/42/36/556224236.db2.gz XYMCNGUKBNDICH-OQLLNIDSSA-N 0 1 447.310 3.298 40 10 IGCBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1 ZINC000409148467 556973862 /nfs/dbraw/zinc/97/38/62/556973862.db2.gz ZJCMOUBCMKGGIX-LFIBNONCSA-N 0 1 445.903 3.147 40 10 IGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000409205208 557003388 /nfs/dbraw/zinc/00/33/88/557003388.db2.gz ORMMPLXXTNUBSZ-HDAJJNEKSA-N 0 1 427.501 3.254 40 10 IGCBMN CCC(=O)N1CCc2c(=O)n3[n-]c([C@@H]4CCCC[N@H+]4Cc4ccccc4O)cc3nc2C1 ZINC000100234116 557252422 /nfs/dbraw/zinc/25/24/22/557252422.db2.gz NOZUBCKSGUDUNZ-FQEVSTJZSA-N 0 1 435.528 3.162 40 10 IGCBMN COC(=O)c1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1 ZINC000109147910 569253510 /nfs/dbraw/zinc/25/35/10/569253510.db2.gz UYQIMHIUFRIGDS-LCYFTJDESA-N 0 1 447.875 3.318 40 10 IGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1O[C@H](C)C(=O)OC ZINC000108994571 569260945 /nfs/dbraw/zinc/26/09/45/569260945.db2.gz NIUPMKIJFDFCAE-YDRQLGOLSA-N 0 1 444.871 3.140 40 10 IGCBMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1I ZINC000408549928 555830955 /nfs/dbraw/zinc/83/09/55/555830955.db2.gz BRGGDPCHIIAUHB-JLHYYAGUSA-N 0 1 434.258 3.123 40 10 IGCBMN Cc1ccccc1N1C(=O)/C(=C/c2ccccc2I)C(=O)NC1=S ZINC000408550301 555862856 /nfs/dbraw/zinc/86/28/56/555862856.db2.gz FRRZWGHOZHSPNZ-JLHYYAGUSA-N 0 1 448.285 3.431 40 10 IGCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(Br)cc1OC ZINC000408694217 556096246 /nfs/dbraw/zinc/09/62/46/556096246.db2.gz GCUGAHCCDCMRQB-MDWZMJQESA-N 0 1 437.290 3.261 40 10 IGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000408804750 556860538 /nfs/dbraw/zinc/86/05/38/556860538.db2.gz HEHAAIJYUMLVMW-UHFFFAOYSA-N 0 1 445.269 3.095 40 10 IGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1Cc1ccccc1Br ZINC000408864873 556873133 /nfs/dbraw/zinc/87/31/33/556873133.db2.gz AUSYDTAEOISNFF-UHFFFAOYSA-N 0 1 429.270 3.188 40 10 IGCBMN O=C1NC(=O)C(=Cc2ccc(OCc3ccccc3Br)c(Cl)c2)C(=O)N1 ZINC000408890193 556879109 /nfs/dbraw/zinc/87/91/09/556879109.db2.gz PMCZCWSCELDVRJ-UHFFFAOYSA-N 0 1 435.661 3.431 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Br)c1O ZINC000409243538 557033494 /nfs/dbraw/zinc/03/34/94/557033494.db2.gz SFRQNQAULHIIEG-KPKJPENVSA-N 0 1 447.310 3.303 40 10 IGCBMN CCOC(=O)COc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409329647 557064002 /nfs/dbraw/zinc/06/40/02/557064002.db2.gz HBJZHSXSEPONIZ-GDNBJRDFSA-N 0 1 448.547 3.236 40 10 IGCBMN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1 ZINC000408535897 555756899 /nfs/dbraw/zinc/75/68/99/555756899.db2.gz UNMNIDJEXAGORL-JXAWBTAJSA-N 0 1 445.527 3.047 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(Br)c(Cl)c1O ZINC000408695142 556097189 /nfs/dbraw/zinc/09/71/89/556097189.db2.gz QNQDIRUMOIDZKP-UXBLZVDNSA-N 0 1 443.681 3.221 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/C=C/c3ccc(N(C)C)cc3)C(=O)NC2=S)c(OC)c1 ZINC000409089499 556951355 /nfs/dbraw/zinc/95/13/55/556951355.db2.gz MRIJOSGZITXSNA-YIMHWZMDSA-N 0 1 437.521 3.157 40 10 IGCBMN COc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3cccc(Cl)c3C)C1=O)OCO2 ZINC000409103772 556952532 /nfs/dbraw/zinc/95/25/32/556952532.db2.gz YNCMXWQQWVGNRA-WUXMJOGZSA-N 0 1 430.869 3.217 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(OC(C)C)cc3)C(=O)NC2=S)c(OC)c1 ZINC000409099778 556954996 /nfs/dbraw/zinc/95/49/96/556954996.db2.gz LOFWEZXQKKFDLM-GZTJUZNOSA-N 0 1 426.494 3.322 40 10 IGCBMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(OC)c1 ZINC000409129599 556967059 /nfs/dbraw/zinc/96/70/59/556967059.db2.gz USYBDEWCPXRVKI-LFIBNONCSA-N 0 1 426.494 3.161 40 10 IGCBMN COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)NC1=S ZINC000409172782 556984219 /nfs/dbraw/zinc/98/42/19/556984219.db2.gz LIJGPRHRYOPSCZ-GHRIWEEISA-N 0 1 432.505 3.329 40 10 IGCBMN CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000107848529 569251471 /nfs/dbraw/zinc/25/14/71/569251471.db2.gz ZKRJHFRZGAKPBZ-MHWRWJLKSA-N 0 1 426.494 3.106 40 10 IGCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc12 ZINC000033388480 569259244 /nfs/dbraw/zinc/25/92/44/569259244.db2.gz LMJLJWWEAYSYSQ-UNOMPAQXSA-N 0 1 425.404 3.395 40 10 IGCBMN O=C(COc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O)Nc1cccc(F)c1 ZINC000033730079 569259763 /nfs/dbraw/zinc/25/97/63/569259763.db2.gz GOBUOFHBDQYJCI-MOSHPQCFSA-N 0 1 431.423 3.305 40 10 IGCBMN O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1)Nc1cccc(F)c1 ZINC000035128730 569260231 /nfs/dbraw/zinc/26/02/31/569260231.db2.gz WNUGYVNNQXCSEZ-BKUYFWCQSA-N 0 1 431.423 3.305 40 10 IGCBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1C ZINC000408551158 555858663 /nfs/dbraw/zinc/85/86/63/555858663.db2.gz LPPMASHQSUKTFC-LCYFTJDESA-N 0 1 447.875 3.318 40 10 IGCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Br)c1OC ZINC000408692708 556096259 /nfs/dbraw/zinc/09/62/59/556096259.db2.gz SOEHAMFEWCHKSG-MDWZMJQESA-N 0 1 437.290 3.261 40 10 IGCBMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])C(=O)NC1=S ZINC000408741267 556213705 /nfs/dbraw/zinc/21/37/05/556213705.db2.gz LBIOICGHTZDSBK-UKTHLTGXSA-N 0 1 446.282 3.497 40 10 IGCBMN COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000408772141 556847617 /nfs/dbraw/zinc/84/76/17/556847617.db2.gz BMYXNMLUDHTKJT-YBFXNURJSA-N 0 1 447.516 3.262 40 10 IGCBMN Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 ZINC000409226554 557014288 /nfs/dbraw/zinc/01/42/88/557014288.db2.gz UNOBRUGIQPYVII-UHFFFAOYSA-N 0 1 448.262 3.069 40 10 IGCBMN COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OC)c1OC ZINC000409339155 557074305 /nfs/dbraw/zinc/07/43/05/557074305.db2.gz SIWBNVRIXQGWOD-NTEUORMPSA-N 0 1 436.536 3.320 40 10 IGCBMN CCc1ccc(N2C(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C(=O)NC2=S)cc1 ZINC000409375531 557087231 /nfs/dbraw/zinc/08/72/31/557087231.db2.gz MFHRPLBZRNPVJD-SFQUDFHCSA-N 0 1 426.494 3.106 40 10 IGCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409407645 557107301 /nfs/dbraw/zinc/10/73/01/557107301.db2.gz NGPIATDZNAEAPL-BOPFTXTBSA-N 0 1 432.392 3.252 40 10 IGCBMN O=C(Cn1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21)N1CCCC1 ZINC000001813570 557126293 /nfs/dbraw/zinc/12/62/93/557126293.db2.gz SRFUYNNMPPRRPP-XDHOZWIPSA-N 0 1 446.463 3.359 40 10 IGCBMN Cc1cc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)ccc1N1CCCC1=O ZINC000225777228 557776287 /nfs/dbraw/zinc/77/62/87/557776287.db2.gz PUKMQDRPZWIQES-UHFFFAOYSA-N 0 1 437.613 3.360 40 10 IGCBMN COC(=O)c1cc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)ccc1Cl ZINC000225776741 557776358 /nfs/dbraw/zinc/77/63/58/557776358.db2.gz BKAURJJVPOVTBJ-UHFFFAOYSA-N 0 1 432.977 3.365 40 10 IGCBMN O=C(Oc1ccccc1/C=C1\C(=O)NN(c2ccccc2)C1=O)c1ccc2c(c1)OCO2 ZINC000033721358 569259742 /nfs/dbraw/zinc/25/97/42/569259742.db2.gz VRMQOGDEOHXENM-LDADJPATSA-N 0 1 428.400 3.096 40 10 IGCBMN O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1)Nc1ccc(F)cc1 ZINC000035128734 569260164 /nfs/dbraw/zinc/26/01/64/569260164.db2.gz MNZWLXZZPBGHKB-STZFKDTASA-N 0 1 431.423 3.305 40 10 IGCBMN O=C(COc1ccccc1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O)Nc1ccccc1 ZINC000408695153 556097365 /nfs/dbraw/zinc/09/73/65/556097365.db2.gz QYYKIBWZOLZTPT-XMHGGMMESA-N 0 1 433.464 3.109 40 10 IGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000408742509 556216170 /nfs/dbraw/zinc/21/61/70/556216170.db2.gz RJKKXTPINRKLHZ-RIYZIHGNSA-N 0 1 447.310 3.298 40 10 IGCBMN O=c1ccc(-c2cccs2)nn1CC1(O)CC[NH+](Cc2cc(Cl)ccc2[O-])CC1 ZINC000019344517 556742089 /nfs/dbraw/zinc/74/20/89/556742089.db2.gz KNNWPHQPTTYKLK-UHFFFAOYSA-N 0 1 431.945 3.358 40 10 IGCBMN O=C1NC(=O)C(=Cc2ccc(OCc3cccc(Cl)c3)c(Br)c2)C(=O)N1 ZINC000408806870 556859045 /nfs/dbraw/zinc/85/90/45/556859045.db2.gz CBDRQVBZQLKOSJ-UHFFFAOYSA-N 0 1 435.661 3.431 40 10 IGCBMN CCN(CC)c1ccc(C[N@@H+]2CCc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c3C2)c(O)c1 ZINC000072347482 556918550 /nfs/dbraw/zinc/91/85/50/556918550.db2.gz PQYWYNISLSSRJL-KRWDZBQOSA-N 0 1 425.577 3.116 40 10 IGCBMN CCN(CC)c1ccc(C[N@H+]2CCc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c3C2)c(O)c1 ZINC000072347482 556918554 /nfs/dbraw/zinc/91/85/54/556918554.db2.gz PQYWYNISLSSRJL-KRWDZBQOSA-N 0 1 425.577 3.116 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)C(=O)NC2=S)c1C ZINC000409093891 556949821 /nfs/dbraw/zinc/94/98/21/556949821.db2.gz BMLDUILBQSOKIS-XSFVSMFZSA-N 0 1 435.549 3.280 40 10 IGCBMN CN(C)c1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000006160660 557128405 /nfs/dbraw/zinc/12/84/05/557128405.db2.gz OPRNKVGFEOBUFJ-CPUCHLNUSA-N 0 1 429.489 3.083 40 10 IGCBMN CN1CCN(c2ccc(CNS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)CC1 ZINC000216949358 557165163 /nfs/dbraw/zinc/16/51/63/557165163.db2.gz HYWTYQJVZVTYKP-UHFFFAOYSA-N 0 1 428.385 3.365 40 10 IGCBMN C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000219692863 557263015 /nfs/dbraw/zinc/26/30/15/557263015.db2.gz ZHHXCNLXBIHXAC-INIZCTEOSA-N 0 1 432.362 3.285 40 10 IGCBMN O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000005009026 569155545 /nfs/dbraw/zinc/15/55/45/569155545.db2.gz APZZYAUOTRCZTE-UHFFFAOYSA-N 0 1 433.467 3.196 40 10 IGCBMN COC(=O)c1ccc(C)c(-c2ccc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)o2)c1 ZINC000107787524 569251173 /nfs/dbraw/zinc/25/11/73/569251173.db2.gz GFIKWIYFDLXGRQ-WOJGMQOQSA-N 0 1 434.404 3.297 40 10 IGCBMN COC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)c1 ZINC000408691976 556094187 /nfs/dbraw/zinc/09/41/87/556094187.db2.gz AGIPCQGWYZRXBI-DEDYPNTBSA-N 0 1 435.480 3.285 40 10 IGCBMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccccc1[N+](=O)[O-] ZINC000408740795 556212983 /nfs/dbraw/zinc/21/29/83/556212983.db2.gz IDFKTIKEVXGTPR-MDWZMJQESA-N 0 1 432.255 3.189 40 10 IGCBMN COc1ccc(N2CCN(C[C@@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)cc1 ZINC000019085744 556699613 /nfs/dbraw/zinc/69/96/13/556699613.db2.gz JPBJEYVSGLUFIJ-RUZDIDTESA-N 0 1 437.584 3.486 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3cc(Br)c(N(C)C)o3)C(=O)NC2=S)c1 ZINC000408851926 556869732 /nfs/dbraw/zinc/86/97/32/556869732.db2.gz BSGKCZUFFZTBDN-MDWZMJQESA-N 0 1 434.315 3.248 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)C(=O)NC2=S)cc1 ZINC000409105496 556958595 /nfs/dbraw/zinc/95/85/95/556958595.db2.gz IAGIKIUPFZWMPJ-SFQUDFHCSA-N 0 1 425.485 3.266 40 10 IGCBMN CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)C(=O)NC1=S ZINC000409136437 556969687 /nfs/dbraw/zinc/96/96/87/556969687.db2.gz TUKPUVLHOFKVOA-GHRIWEEISA-N 0 1 439.512 3.056 40 10 IGCBMN Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)cc2)cc1 ZINC000409406507 557106723 /nfs/dbraw/zinc/10/67/23/557106723.db2.gz KGGGMRICJISVLU-JCMHNJIXSA-N 0 1 427.460 3.474 40 10 IGCBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)C(=O)NC2=S)cc1 ZINC000409104017 556952574 /nfs/dbraw/zinc/95/25/74/556952574.db2.gz YDSKXKVYLMXTKI-RCCKNPSSSA-N 0 1 435.549 3.225 40 10 IGCBMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(OC)c1 ZINC000409145766 556976955 /nfs/dbraw/zinc/97/69/55/556976955.db2.gz QXZVAQRXSIASCZ-LFIBNONCSA-N 0 1 426.494 3.161 40 10 IGCBMN CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)NC2=S)cc1 ZINC000409240824 557021971 /nfs/dbraw/zinc/02/19/71/557021971.db2.gz IHKIBXLFXISMDB-QGOAFFKASA-N 0 1 425.510 3.071 40 10 IGCBMN CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)CN2Cc3ccccc3C2)C1)c1ccccc1 ZINC000585165367 557126838 /nfs/dbraw/zinc/12/68/38/557126838.db2.gz KDHSJFUUFISUCO-NRFANRHFSA-N 0 1 443.551 3.408 40 10 IGCBMN CCC(=O)N1CCc2nc3cc([C@@H]4CCCC[N@H+]4Cc4ccccc4O)[n-]n3c(=O)c2C1 ZINC000100233976 557251985 /nfs/dbraw/zinc/25/19/85/557251985.db2.gz ZMXHIQSVNRIFIB-FQEVSTJZSA-N 0 1 435.528 3.162 40 10 IGCBMN CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCCCC3)cc2)s1 ZINC000222890926 557399059 /nfs/dbraw/zinc/39/90/59/557399059.db2.gz NKKYZNVNOHSYBW-AWEZNQCLSA-N 0 1 437.591 3.162 40 10 IGCBMN COc1ccc(N2CCN(C[C@H](O)COCCOc3ccc(C(C)C)cc3)CC2)cc1 ZINC000054176455 568843399 /nfs/dbraw/zinc/84/33/99/568843399.db2.gz DPDZYZNYXBBMJY-QHCPKHFHSA-N 0 1 428.573 3.397 40 10 IGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccccc3I)C(=O)NC2=S)cc1 ZINC000408553528 555869342 /nfs/dbraw/zinc/86/93/42/555869342.db2.gz ZUZUKIDIXBNHAN-GXDHUFHOSA-N 0 1 448.285 3.431 40 10 IGCBMN O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccccc2Br)C(=O)N1 ZINC000408879739 556876003 /nfs/dbraw/zinc/87/60/03/556876003.db2.gz FDWFAPDEVFJWPV-UHFFFAOYSA-N 0 1 435.661 3.431 40 10 IGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)C(=O)NC2=S)cc1C ZINC000409090600 556951636 /nfs/dbraw/zinc/95/16/36/556951636.db2.gz RNKVZGWKKJIRHN-KGENOOAVSA-N 0 1 435.549 3.280 40 10 IGCBMN COc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)C(=O)NC1=S ZINC000409174043 556984798 /nfs/dbraw/zinc/98/47/98/556984798.db2.gz QNHUATKVPBUPQD-NTCAYCPXSA-N 0 1 425.485 3.266 40 10 IGCBMN COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(OC)c1 ZINC000409229925 557013978 /nfs/dbraw/zinc/01/39/78/557013978.db2.gz AYSXDVADGSFIMX-JLHYYAGUSA-N 0 1 432.885 3.197 40 10 IGCBMN Cc1cc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1Br ZINC000216950439 557165373 /nfs/dbraw/zinc/16/53/73/557165373.db2.gz ZEXQFVXRPLHZIX-UHFFFAOYSA-N 0 1 432.362 3.205 40 10 IGCBMN CCC(=O)N1CCc2nc3cc([C@H]4CCCC[N@H+]4Cc4ccccc4O)[n-]n3c(=O)c2C1 ZINC000100233978 557251833 /nfs/dbraw/zinc/25/18/33/557251833.db2.gz ZMXHIQSVNRIFIB-HXUWFJFHSA-N 0 1 435.528 3.162 40 10 IGCBMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)s1 ZINC000224330916 557592790 /nfs/dbraw/zinc/59/27/90/557592790.db2.gz OEXWLSBGCFVXJG-ZIAGYGMSSA-N 0 1 437.591 3.162 40 10 IGCBMN COC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000225776769 557776350 /nfs/dbraw/zinc/77/63/50/557776350.db2.gz LEKRKBDYLOBYIK-UHFFFAOYSA-N 0 1 432.977 3.365 40 10 IGCBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1cc2c(cc1Br)n(C)c(=O)n2C ZINC000408529377 555723286 /nfs/dbraw/zinc/72/32/86/555723286.db2.gz JIIZTYZROPJGJD-KAMYIIQDSA-N 0 1 440.301 3.358 40 10 IGCBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1cc2c(cc1Br)n(C)c(=O)n2C ZINC000408529377 555723290 /nfs/dbraw/zinc/72/32/90/555723290.db2.gz JIIZTYZROPJGJD-KAMYIIQDSA-N 0 1 440.301 3.358 40 10 IGCBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000408549971 555831009 /nfs/dbraw/zinc/83/10/09/555831009.db2.gz CHMHZSLCQGTEQK-LCYFTJDESA-N 0 1 433.848 3.009 40 10 IGCBMN O=C(COc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000035352219 556080962 /nfs/dbraw/zinc/08/09/62/556080962.db2.gz PCUNCGRVKZORNB-ZHZULCJRSA-N 0 1 431.423 3.305 40 10 IGCBMN CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000408692792 556092413 /nfs/dbraw/zinc/09/24/13/556092413.db2.gz VNMGZXVYXOSUEE-MDWZMJQESA-N 0 1 437.290 3.261 40 10 IGCBMN Cc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)cc2)cc1 ZINC000408695397 556097742 /nfs/dbraw/zinc/09/77/42/556097742.db2.gz TXVWSYJBYDUVHO-KGENOOAVSA-N 0 1 447.491 3.417 40 10 IGCBMN COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(N(C)C)cc3)C(=O)NC2=S)cc1 ZINC000408952155 556898289 /nfs/dbraw/zinc/89/82/89/556898289.db2.gz KNWRUIFAYDGHPM-RCCKNPSSSA-N 0 1 446.532 3.383 40 10 IGCBMN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1 ZINC000072347346 556918746 /nfs/dbraw/zinc/91/87/46/556918746.db2.gz XKTOZRSSKOSNSC-QGZVFWFLSA-N 0 1 449.599 3.381 40 10 IGCBMN CCc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)C(=O)NC2=S)cc1 ZINC000409142429 556972787 /nfs/dbraw/zinc/97/27/87/556972787.db2.gz LJYBBPJPVHUBCV-QGOAFFKASA-N 0 1 439.512 3.056 40 10 IGCBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)C(=O)NC2=S)c1 ZINC000409187342 556988130 /nfs/dbraw/zinc/98/81/30/556988130.db2.gz PDECBJGWOZBLPP-XDHOZWIPSA-N 0 1 438.505 3.157 40 10 IGCBMN COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c2C)cc1 ZINC000409207270 556996481 /nfs/dbraw/zinc/99/64/81/556996481.db2.gz QTOKKYUKWASVSL-MOSHPQCFSA-N 0 1 435.480 3.285 40 10 IGCBMN CCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3ccccc3Cl)C1=O)OCO2 ZINC000409240718 557021646 /nfs/dbraw/zinc/02/16/46/557021646.db2.gz PNWKMXAIMXSVBI-KPKJPENVSA-N 0 1 430.869 3.299 40 10 IGCBMN COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OC(C)=O ZINC000409342805 557070331 /nfs/dbraw/zinc/07/03/31/557070331.db2.gz FMFXMNIDFAZEGS-DHDCSXOGSA-N 0 1 434.520 3.228 40 10 IGCBMN Cc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000409405857 557106277 /nfs/dbraw/zinc/10/62/77/557106277.db2.gz IIYTVOXAASUOER-QNGOZBTKSA-N 0 1 427.460 3.474 40 10 IGCBMN CN1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000216948564 557165141 /nfs/dbraw/zinc/16/51/41/557165141.db2.gz KVMXCHFKXRIIAW-UHFFFAOYSA-N 0 1 428.385 3.365 40 10 IGCBMN CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)s1 ZINC000222891003 557399069 /nfs/dbraw/zinc/39/90/69/557399069.db2.gz NKKYZNVNOHSYBW-CQSZACIVSA-N 0 1 437.591 3.162 40 10 IGCBMN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059136015 557815526 /nfs/dbraw/zinc/81/55/26/557815526.db2.gz HNGKQEXAMOQNJD-RVDMUPIBSA-N 0 1 428.441 3.439 40 10 IGCBMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)s1 ZINC000260843152 557861621 /nfs/dbraw/zinc/86/16/21/557861621.db2.gz OEXWLSBGCFVXJG-KBPBESRZSA-N 0 1 437.591 3.162 40 10 IGCBMN Cc1ccccc1NC(=O)COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000033783608 569259861 /nfs/dbraw/zinc/25/98/61/569259861.db2.gz RIEVLYTVIUYBMC-QNGOZBTKSA-N 0 1 427.460 3.474 40 10 IGCBMN COc1ccc(OC)c(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1 ZINC000408552409 555879144 /nfs/dbraw/zinc/87/91/44/555879144.db2.gz SZBKVECMFDRRSA-XFXZXTDPSA-N 0 1 435.864 3.240 40 10 IGCBMN CCCOc1c(OC)cc(/C=C2/C(=O)NN(c3ccc(CC)cc3)C2=O)cc1[N+](=O)[O-] ZINC000032099530 556528798 /nfs/dbraw/zinc/52/87/98/556528798.db2.gz CWNKKIDAIAMFOO-BOPFTXTBSA-N 0 1 425.441 3.416 40 10 IGCBMN COc1ccccc1N1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)C(=O)NC1=S ZINC000409171717 556983814 /nfs/dbraw/zinc/98/38/14/556983814.db2.gz FTZQXFQZJJWFEA-XYOKQWHBSA-N 0 1 432.885 3.197 40 10 IGCBMN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2Cl)C1=O ZINC000409236527 557018538 /nfs/dbraw/zinc/01/85/38/557018538.db2.gz SQJPLTWZGARDSF-XYOKQWHBSA-N 0 1 432.885 3.197 40 10 IGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O ZINC000409248276 557029181 /nfs/dbraw/zinc/02/91/81/557029181.db2.gz OWUOPIHEVRIWPM-CXUHLZMHSA-N 0 1 426.494 3.364 40 10 IGCBMN COc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)cc2OC)cc1 ZINC000409410617 557103494 /nfs/dbraw/zinc/10/34/94/557103494.db2.gz YOKJLGGYPPMAJP-ZHZULCJRSA-N 0 1 444.443 3.384 40 10 IGCBMN CCc1ccc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)c(Br)c1 ZINC000217009909 557166456 /nfs/dbraw/zinc/16/64/56/557166456.db2.gz FCPFETUKFKFFCJ-UHFFFAOYSA-N 0 1 446.389 3.459 40 10 IGCBMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)s1 ZINC000260843154 557861576 /nfs/dbraw/zinc/86/15/76/557861576.db2.gz OEXWLSBGCFVXJG-UONOGXRCSA-N 0 1 437.591 3.162 40 10 IGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OC(C)=O ZINC000033632635 569259401 /nfs/dbraw/zinc/25/94/01/569259401.db2.gz SCIHHDFAJRHSDN-DHDCSXOGSA-N 0 1 445.269 3.235 40 10 IGCBMN O=C(COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1)Nc1ccccc1F ZINC000035128381 569260219 /nfs/dbraw/zinc/26/02/19/569260219.db2.gz GDOHMSXKQGKZTP-RGEXLXHISA-N 0 1 431.423 3.305 40 10 IGCBMN