smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000001177600 132238438 /nfs/dbraw/zinc/23/84/38/132238438.db2.gz TUOVSEAFTNPTRV-MOSHPQCFSA-N 0 2 448.862 5.131 50 0 IKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000012414862 522437264 /nfs/dbraw/zinc/43/72/64/522437264.db2.gz BVNQBNRALMVPQK-UHFFFAOYSA-N 0 2 435.954 5.273 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccccc4)ccc3s2)cc1 ZINC000013347447 525618599 /nfs/dbraw/zinc/61/85/99/525618599.db2.gz XPSJMWMAKVWOGD-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN CC1(C)Cc2oc3c(cc(NS(=O)(=O)c4cccs4)c4ccccc34)c2C(=O)C1 ZINC000000645710 555520732 /nfs/dbraw/zinc/52/07/32/555520732.db2.gz YUWDZPOHTUDBLR-UHFFFAOYSA-N 0 2 425.531 5.603 50 0 IKAALN O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccccc2F)N1c1cccc(C(F)(F)F)c1 ZINC000000651583 555522974 /nfs/dbraw/zinc/52/29/74/555522974.db2.gz AIZYGQDMMSJHBF-QFIPXVFZSA-N 0 2 437.396 5.984 50 0 IKAALN CCOC(=O)c1c2cc(NS(=O)(=O)c3cccs3)ccc2oc1-c1ccccc1 ZINC000000940634 555586840 /nfs/dbraw/zinc/58/68/40/555586840.db2.gz JHIJNPQTKCTDKX-UHFFFAOYSA-N 0 2 427.503 5.139 50 0 IKAALN O=S(=O)(Nc1ncccc1OCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 ZINC000001043438 555610716 /nfs/dbraw/zinc/61/07/16/555610716.db2.gz MOZIYLRPFKBOMG-UHFFFAOYSA-N 0 2 443.739 5.422 50 0 IKAALN Cc1cc(Oc2ccc(NS(=O)(=O)c3cccc4cccnc43)cn2)cc(C)c1Cl ZINC000001046871 555611132 /nfs/dbraw/zinc/61/11/32/555611132.db2.gz DRLAQQNPHHYLBH-UHFFFAOYSA-N 0 2 439.924 5.493 50 0 IKAALN Cc1c(C)c(C)c(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1C ZINC000001048773 555612137 /nfs/dbraw/zinc/61/21/37/555612137.db2.gz NKRMLBSYJZKLCM-UHFFFAOYSA-N 0 2 425.598 5.513 50 0 IKAALN O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Br)s1 ZINC000001129367 555643362 /nfs/dbraw/zinc/64/33/62/555643362.db2.gz OSLJZXRWXBTYSW-UHFFFAOYSA-N 0 2 440.409 5.604 50 0 IKAALN Cc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc23)c1C(=O)OC(C)C ZINC000002184847 555755195 /nfs/dbraw/zinc/75/51/95/555755195.db2.gz CULMPYASWKMZEN-UHFFFAOYSA-N 0 2 429.519 5.322 50 0 IKAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3cccc(Cl)c3)CC4=O)nc(C)c2c1 ZINC000002344408 555770550 /nfs/dbraw/zinc/77/05/50/555770550.db2.gz AREUNZWPHODSMI-KRWDZBQOSA-N 0 2 443.938 5.600 50 0 IKAALN Cc1cccc(NC(=S)Oc2cccc(C(=O)Nc3cccc4ccccc43)c2)c1C ZINC000003079490 555884770 /nfs/dbraw/zinc/88/47/70/555884770.db2.gz OGMCGXWLHVOXNL-UHFFFAOYSA-N 0 2 426.541 6.485 50 0 IKAALN Cc1cc(C(F)F)nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 ZINC000002731206 556134493 /nfs/dbraw/zinc/13/44/93/556134493.db2.gz VLXRVQJFPKQIJM-LBPRGKRZSA-N 0 2 449.918 5.232 50 0 IKAALN FC(F)n1ccc(-c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1 ZINC000002731142 556134532 /nfs/dbraw/zinc/13/45/32/556134532.db2.gz NWCGNHHSLKINBC-UHFFFAOYSA-N 0 2 442.282 5.092 50 0 IKAALN Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002767413 556139717 /nfs/dbraw/zinc/13/97/17/556139717.db2.gz XBYYQMNKYPGRPV-UHFFFAOYSA-N 0 2 444.771 5.309 50 0 IKAALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 ZINC000009243139 556266734 /nfs/dbraw/zinc/26/67/34/556266734.db2.gz YHTKLMXDKSCDNA-QFIPXVFZSA-N 0 2 438.289 6.272 50 0 IKAALN O=C1C[C@@H](c2ccco2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000009359381 556285474 /nfs/dbraw/zinc/28/54/74/556285474.db2.gz VHTSMQCKERNTNU-KRWDZBQOSA-N 0 2 433.471 5.336 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009679518 556305861 /nfs/dbraw/zinc/30/58/61/556305861.db2.gz ZTLNSYKCXVKNTN-QFIPXVFZSA-N 0 2 447.878 5.250 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccs2)cc1 ZINC000009679596 556306296 /nfs/dbraw/zinc/30/62/96/556306296.db2.gz BCWAAQWPHPENFX-FQEVSTJZSA-N 0 2 435.530 5.126 50 0 IKAALN Cc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(F)c(F)c2F)c1 ZINC000013040623 556446312 /nfs/dbraw/zinc/44/63/12/556446312.db2.gz MKGCYKOHZAMLLM-UHFFFAOYSA-N 0 2 427.831 5.659 50 0 IKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1 ZINC000015911194 556563172 /nfs/dbraw/zinc/56/31/72/556563172.db2.gz NHYXSAHSLYOURV-UHFFFAOYSA-N 0 2 446.576 5.780 50 0 IKAALN CCOC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc(C)c1CC ZINC000017098360 556663033 /nfs/dbraw/zinc/66/30/33/556663033.db2.gz YRCLSSNKGWNJKA-UHFFFAOYSA-N 0 2 433.382 5.617 50 0 IKAALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000000843279 556689622 /nfs/dbraw/zinc/68/96/22/556689622.db2.gz ZIRHMKUIXFBOEO-BOPFTXTBSA-N 0 2 427.243 5.760 50 0 IKAALN CCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2C)sc2c1CCCC2 ZINC000072414572 556874608 /nfs/dbraw/zinc/87/46/08/556874608.db2.gz UXBSHTPKLRKDMJ-UHFFFAOYSA-N 0 2 448.393 5.220 50 0 IKAALN CCCN(Cc1nc2ccccc2c(-c2ccccc2)n1)Cc1nc(=O)c2sccc2[nH]1 ZINC000096996605 556978296 /nfs/dbraw/zinc/97/82/96/556978296.db2.gz PEXJEHYBNVTZNS-UHFFFAOYSA-N 0 2 441.560 5.007 50 0 IKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000045992764 557018537 /nfs/dbraw/zinc/01/85/37/557018537.db2.gz VRLSLQMWMHZBAH-UHFFFAOYSA-N 0 2 435.954 5.354 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1 ZINC000017208337 557038899 /nfs/dbraw/zinc/03/88/99/557038899.db2.gz UAFMOKPICXGMBA-UHFFFAOYSA-N 0 2 446.866 5.106 50 0 IKAALN Cc1csc(-c2csc(S(=O)(=O)Nc3ccc(Br)c(C)c3)c2)n1 ZINC000033297630 557073141 /nfs/dbraw/zinc/07/31/41/557073141.db2.gz JOVMJDLEPOCYQD-UHFFFAOYSA-N 0 2 429.386 5.052 50 0 IKAALN Cc1c(Cl)cccc1NS(=O)(=O)c1cc(-c2nc(C(C)(C)C)cs2)cs1 ZINC000033297779 557073680 /nfs/dbraw/zinc/07/36/80/557073680.db2.gz DCLFDYJNWPCERP-UHFFFAOYSA-N 0 2 427.016 5.932 50 0 IKAALN O=C(C[C@@H]1C=CCC1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000011325573 557089148 /nfs/dbraw/zinc/08/91/48/557089148.db2.gz BOLBPWPJAJKSOU-CYBMUJFWSA-N 0 2 425.337 5.089 50 0 IKAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2 ZINC000409415511 557146674 /nfs/dbraw/zinc/14/66/74/557146674.db2.gz MUACLNYDJVTGNH-CQSZACIVSA-N 0 2 432.781 5.135 50 0 IKAALN O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1F ZINC000096171217 557182056 /nfs/dbraw/zinc/18/20/56/557182056.db2.gz AVENGOYUKGLETI-UHFFFAOYSA-N 0 2 432.620 5.061 50 0 IKAALN O=c1nc(CN2CCN(c3ccccc3)CC2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000025052741 557191597 /nfs/dbraw/zinc/19/15/97/557191597.db2.gz TXTDZGFNXSPKRO-UHFFFAOYSA-N 0 2 436.968 5.040 50 0 IKAALN Cc1cc(C2C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)n(C(C)(C)C)n1 ZINC000100334421 557258091 /nfs/dbraw/zinc/25/80/91/557258091.db2.gz YQWPBJQSPKVKJB-UHFFFAOYSA-N 0 2 427.961 5.590 50 0 IKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)n(C(C)(C)C)n1 ZINC000100334421 557258096 /nfs/dbraw/zinc/25/80/96/557258096.db2.gz YQWPBJQSPKVKJB-UHFFFAOYSA-N 0 2 427.961 5.590 50 0 IKAALN Cc1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)c(Br)c1 ZINC000100658295 557268475 /nfs/dbraw/zinc/26/84/75/557268475.db2.gz WDUYLPRLMWEEMT-UHFFFAOYSA-N 0 2 443.341 5.076 50 0 IKAALN Cc1ccc(-c2coc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)n2)c(C)c1 ZINC000033140397 557325782 /nfs/dbraw/zinc/32/57/82/557325782.db2.gz IQUYFODRJOIQPA-UHFFFAOYSA-N 0 2 444.965 6.141 50 0 IKAALN CC(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)c2)n1 ZINC000033297730 557330649 /nfs/dbraw/zinc/33/06/49/557330649.db2.gz FRZNJRADQYVYEZ-UHFFFAOYSA-N 0 2 448.513 5.694 50 0 IKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(OC(F)(F)F)c3)c2)sc1C ZINC000033297658 557330782 /nfs/dbraw/zinc/33/07/82/557330782.db2.gz ZTFSAXUBYAZYOC-UHFFFAOYSA-N 0 2 434.486 5.188 50 0 IKAALN O=c1oc2ccccc2c(O)c1-c1c(-c2ccc(O)cc2)nc2ccc(C(F)(F)F)cn21 ZINC000524729727 557368861 /nfs/dbraw/zinc/36/88/61/557368861.db2.gz GWDRNVSZSLRZBO-UHFFFAOYSA-N 0 2 438.361 5.205 50 0 biogenic IKAALN CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102743259 557376605 /nfs/dbraw/zinc/37/66/05/557376605.db2.gz BPCKCISMEYBLFD-WXFUMESZSA-N 0 2 426.516 5.035 50 0 IKAALN Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000003169351 557531706 /nfs/dbraw/zinc/53/17/06/557531706.db2.gz FUOAXSYJICYJKI-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1c(C)cc(Cl)cc1C(C)C ZINC000002260701 562926632 /nfs/dbraw/zinc/92/66/32/562926632.db2.gz YNLQBLLKNVJCCJ-RXVVDRJESA-N 0 2 435.973 5.148 50 0 IKAALN COc1ccccc1[C@@H]1c2c([nH]nc2-c2ccc(Cl)cc2)C(=O)N1c1ccc(C)cc1 ZINC000008595601 562953576 /nfs/dbraw/zinc/95/35/76/562953576.db2.gz NZALAYHRGNGCSX-XMMPIXPASA-N 0 2 429.907 5.797 50 0 aggregator IKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1c(C)cc(C)cc1C ZINC000008604596 562956415 /nfs/dbraw/zinc/95/64/15/562956415.db2.gz FDPDJKHLFHJAEZ-UHFFFAOYSA-N 0 2 429.563 5.236 50 0 IKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000008605278 562956655 /nfs/dbraw/zinc/95/66/55/562956655.db2.gz MGXZLUZFULPEMD-UHFFFAOYSA-N 0 2 435.954 5.273 50 0 aggregator IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)ccc1C ZINC000008605382 562956660 /nfs/dbraw/zinc/95/66/60/562956660.db2.gz XBSJOCNECRMVJX-UHFFFAOYSA-N 0 2 429.563 5.318 50 0 IKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000008605285 562956670 /nfs/dbraw/zinc/95/66/70/562956670.db2.gz LFMJZEDSDSAXRJ-UHFFFAOYSA-N 0 2 435.954 5.273 50 0 aggregator IKAALN Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc4c(c2)OCO4)N(c2ccc(F)cc2)C3=O)cc1 ZINC000001088935 568658376 /nfs/dbraw/zinc/65/83/76/568658376.db2.gz WDDRYSRFSYUBQA-DEOSSOPVSA-N 0 2 427.435 5.003 50 0 IKAALN COC(=O)c1c2cc(NS(=O)(=O)c3cccs3)c3ccccc3c2oc1C(C)(C)C ZINC000003277204 568744851 /nfs/dbraw/zinc/74/48/51/568744851.db2.gz LIGOBTQTOMIAPZ-UHFFFAOYSA-N 0 2 443.546 5.532 50 0 IKAALN Cc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001385939 568784533 /nfs/dbraw/zinc/78/45/33/568784533.db2.gz XETWXDRIDUVHPH-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN Cc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001385939 568784535 /nfs/dbraw/zinc/78/45/35/568784535.db2.gz XETWXDRIDUVHPH-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN COc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc(O)cc2)cc1 ZINC000001413272 568790131 /nfs/dbraw/zinc/79/01/31/568790131.db2.gz NKRNOYORVPRFRL-HSZRJFAPSA-N 0 2 431.879 5.194 50 0 IKAALN COc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC ZINC000001413218 568790385 /nfs/dbraw/zinc/79/03/85/568790385.db2.gz CCKITGSXEPOASO-RUZDIDTESA-N 0 2 425.488 5.152 50 0 IKAALN Cc1cccc(NC(=O)c2ccc(OC(=S)Nc3ccc(Br)cc3)cc2)c1 ZINC000001434609 568795808 /nfs/dbraw/zinc/79/58/08/568795808.db2.gz VNYSZALWRJGRLS-UHFFFAOYSA-N 0 2 441.350 5.786 50 0 IKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1sc2ccccc2c1Cl ZINC000001779611 568836646 /nfs/dbraw/zinc/83/66/46/568836646.db2.gz QHTXCUAMMKDWFI-UHFFFAOYSA-N 0 2 449.966 5.064 50 0 IKAALN Cc1cc2sc(NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)nc2c(C)c1 ZINC000006146600 568846270 /nfs/dbraw/zinc/84/62/70/568846270.db2.gz DNVHVKUAFLHRNF-UHFFFAOYSA-N 0 2 443.575 5.028 50 0 IKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1cccc(C)c1C ZINC000015858745 568846788 /nfs/dbraw/zinc/84/67/88/568846788.db2.gz QKBSUINEHOMAIJ-UHFFFAOYSA-N 0 2 432.549 5.111 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1cccc(C)c1C ZINC000015858745 568846789 /nfs/dbraw/zinc/84/67/89/568846789.db2.gz QKBSUINEHOMAIJ-UHFFFAOYSA-N 0 2 432.549 5.111 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(C)c1 ZINC000015858776 568846931 /nfs/dbraw/zinc/84/69/31/568846931.db2.gz CVQYBWZQKRKUQT-UHFFFAOYSA-N 0 2 446.576 5.506 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2oc1C(=O)N1CCCC1 ZINC000065010427 569088103 /nfs/dbraw/zinc/08/81/03/569088103.db2.gz KBJNZQNABBBYJI-UHFFFAOYSA-N 0 2 446.956 5.048 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccccc3C)c2oc1C(=O)N1CCCCC1 ZINC000065010630 569088292 /nfs/dbraw/zinc/08/82/92/569088292.db2.gz SZJLQBAXCIXLSC-UHFFFAOYSA-N 0 2 440.565 5.093 50 0 IKAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)c(C)c1 ZINC000065097988 569104336 /nfs/dbraw/zinc/10/43/36/569104336.db2.gz PGBRYYZVOUBUCX-UHFFFAOYSA-N 0 2 445.953 5.536 50 0 IKAALN Cc1ccccc1NS(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065097985 569104375 /nfs/dbraw/zinc/10/43/75/569104375.db2.gz BQWMSFCPQPIOAJ-UHFFFAOYSA-N 0 2 431.926 5.228 50 0 IKAALN Cc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)c1C ZINC000065097966 569104444 /nfs/dbraw/zinc/10/44/44/569104444.db2.gz HZTHMNNZXIFGQD-UHFFFAOYSA-N 0 2 445.953 5.536 50 0 IKAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1C ZINC000065098085 569104479 /nfs/dbraw/zinc/10/44/79/569104479.db2.gz JCBDMUKJEDREAG-UHFFFAOYSA-N 0 2 429.498 5.022 50 0 IKAALN CCCCc1ccc2nc(Nc3nc4ccc5nc(SC)sc5c4s3)sc2c1 ZINC000036696597 569133857 /nfs/dbraw/zinc/13/38/57/569133857.db2.gz OFXNYUVMJTYMRX-UHFFFAOYSA-N 0 2 442.660 7.324 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCC2=CCCCC2)cc1C ZINC000017250547 569176413 /nfs/dbraw/zinc/17/64/13/569176413.db2.gz GOWKQLXHFCSRDU-UHFFFAOYSA-N 0 2 436.581 5.350 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)s1 ZINC000208006306 569184617 /nfs/dbraw/zinc/18/46/17/569184617.db2.gz HSOCPDFTZGQULG-UHFFFAOYSA-N 0 2 428.564 5.119 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Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccco2)cc1 ZINC000009679201 569559798 /nfs/dbraw/zinc/55/97/98/569559798.db2.gz RBVJWXWELFQXNQ-OAQYLSRUSA-N 0 2 434.293 5.490 50 0 IKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679128 569559837 /nfs/dbraw/zinc/55/98/37/569559837.db2.gz FHNLYKWOWYHPGB-DEOSSOPVSA-N 0 2 429.907 5.797 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(F)cc2)cc1 ZINC000009679222 569559845 /nfs/dbraw/zinc/55/98/45/569559845.db2.gz IUGRTPYXTHQKBI-XMMPIXPASA-N 0 2 441.462 5.142 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000006142866 193882081 /nfs/dbraw/zinc/88/20/81/193882081.db2.gz RWAIKNDGQKZQBW-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cccc(Br)c1 ZINC000001171485 132238235 /nfs/dbraw/zinc/23/82/35/132238235.db2.gz DUFCNBNKLMOAST-GHXNOFRVSA-N 0 2 440.080 5.263 50 0 IKAALN CCCCCCOc1ccc(/C=C2\C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000012549576 520102376 /nfs/dbraw/zinc/10/23/76/520102376.db2.gz VGKKMHHOVDFQDO-HEHNFIMWSA-N 0 2 444.575 6.268 50 0 IKAALN CCCCCCOc1ccc(/C=C2\C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000012549576 520102388 /nfs/dbraw/zinc/10/23/88/520102388.db2.gz VGKKMHHOVDFQDO-HEHNFIMWSA-N 0 2 444.575 6.268 50 0 IKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc(F)c2)cc1 ZINC000012411850 521039114 /nfs/dbraw/zinc/03/91/14/521039114.db2.gz FBUQIMWVPMWSDM-RUZDIDTESA-N 0 2 443.478 5.373 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccccc1OCC ZINC000012414886 521619446 /nfs/dbraw/zinc/61/94/46/521619446.db2.gz CJCTWYYQCIJWNU-UHFFFAOYSA-N 0 2 445.562 5.100 50 0 IKAALN Cc1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)c1 ZINC000013361378 524643103 /nfs/dbraw/zinc/64/31/03/524643103.db2.gz SKNOLHHJSSVNDS-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN C[C@H]1c2ccsc2CC[N@H+]1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[n-]1 ZINC000012811131 525131984 /nfs/dbraw/zinc/13/19/84/525131984.db2.gz QTTPWWJIAHPULC-LBPRGKRZSA-N 0 2 427.982 5.486 50 0 IKAALN C[C@H]1c2ccsc2CC[N@@H+]1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[n-]1 ZINC000012811131 525131990 /nfs/dbraw/zinc/13/19/90/525131990.db2.gz QTTPWWJIAHPULC-LBPRGKRZSA-N 0 2 427.982 5.486 50 0 IKAALN C[C@H]1c2ccsc2CCN1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000012811131 525132001 /nfs/dbraw/zinc/13/20/01/525132001.db2.gz QTTPWWJIAHPULC-LBPRGKRZSA-N 0 2 427.982 5.486 50 0 IKAALN Cc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)cc1 ZINC000013361366 525184846 /nfs/dbraw/zinc/18/48/46/525184846.db2.gz NSAGSLVAXOJKKS-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN Cc1ccc(-c2csc(CC3=NC(=O)[C@H](CC(=O)Nc4ccccc4C)S3)n2)cc1 ZINC000012793430 525779140 /nfs/dbraw/zinc/77/91/40/525779140.db2.gz OHJNFCSTBRNYDS-IBGZPJMESA-N 0 2 435.574 5.039 50 0 IKAALN O=C([O-])c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)C/C2=C\c1cccc(Cl)c1 ZINC000012584042 526341801 /nfs/dbraw/zinc/34/18/01/526341801.db2.gz SEYXJCCEUGAQOM-DEDYPNTBSA-N 0 2 440.930 6.143 50 0 IKAALN O=C([O-])c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)C/C2=C\c1cccc(Cl)c1 ZINC000012584042 526341808 /nfs/dbraw/zinc/34/18/08/526341808.db2.gz SEYXJCCEUGAQOM-DEDYPNTBSA-N 0 2 440.930 6.143 50 0 IKAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCCC2 ZINC000000673103 555532154 /nfs/dbraw/zinc/53/21/54/555532154.db2.gz YQVLLHXATWDAAU-UHFFFAOYSA-N 0 2 427.975 5.038 50 0 IKAALN COc1cc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c(OC)cc1Cl ZINC000001025143 555604323 /nfs/dbraw/zinc/60/43/23/555604323.db2.gz WKWMVQHRWPNLSL-UHFFFAOYSA-N 0 2 431.124 5.118 50 0 IKAALN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cccc(OCc2ccccc2)c1 ZINC000002837714 555833804 /nfs/dbraw/zinc/83/38/04/555833804.db2.gz YVFHAFLQUZQWCV-UHFFFAOYSA-N 0 2 447.343 5.405 50 0 IKAALN Cc1cccc(NC(=O)c2ccc(OC(=S)Nc3ccc4ccccc4c3)cc2)c1C ZINC000003079624 555884721 /nfs/dbraw/zinc/88/47/21/555884721.db2.gz WEVBAJHGTVEQRG-UHFFFAOYSA-N 0 2 426.541 6.485 50 0 IKAALN CCC(C)(C)[C@H]1CCc2c(sc3[nH]c(=S)n(CCc4ccc(F)cc4)c(=O)c32)C1 ZINC000003317391 555918992 /nfs/dbraw/zinc/91/89/92/555918992.db2.gz XWHNVMALEIODMN-HNNXBMFYSA-N 0 2 430.614 6.043 50 0 IKAALN COc1ccc(CCn2c(=O)c3c(-c4cccs4)csc3[nH]c2=S)cc1OC ZINC000003887580 555950926 /nfs/dbraw/zinc/95/09/26/555950926.db2.gz YHQKHVFRCDGVHE-UHFFFAOYSA-N 0 2 430.576 5.109 50 0 IKAALN O=C1C[C@H](c2ccccc2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000009245037 556267006 /nfs/dbraw/zinc/26/70/06/556267006.db2.gz WLDODJHAVDKUNG-HXUWFJFHSA-N 0 2 443.510 5.743 50 0 IKAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(Cl)cc3)CC4=O)nc(C)c2c1 ZINC000009346048 556283814 /nfs/dbraw/zinc/28/38/14/556283814.db2.gz FDNRPWJYAYXGRV-KRWDZBQOSA-N 0 2 443.938 5.600 50 0 IKAALN Cc1nc2[nH]c(SCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccc(Cl)cc1 ZINC000009698481 556306716 /nfs/dbraw/zinc/30/67/16/556306716.db2.gz QOXTVWGLEMCKQT-UHFFFAOYSA-N 0 2 431.348 5.328 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2Cl)c1 ZINC000013109072 556462607 /nfs/dbraw/zinc/46/26/07/556462607.db2.gz JXJHLXRQVZPFLF-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN CCc1cccc(CC)c1-n1c(=O)cc(O)nc1SCc1ccc(-c2ccccc2)cc1 ZINC000013133853 556481803 /nfs/dbraw/zinc/48/18/03/556481803.db2.gz SMKUAPPNHJXAGM-UHFFFAOYSA-N 0 2 442.584 6.022 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2cc(C)ccc2C)cc1 ZINC000003085499 556518985 /nfs/dbraw/zinc/51/89/85/556518985.db2.gz XJWOLTBRPFHOPK-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN O=C(Nc1ccccc1Cl)c1cccc(OC(=S)Nc2ccc3ccccc3c2)c1 ZINC000003088495 556519611 /nfs/dbraw/zinc/51/96/11/556519611.db2.gz KCBHQWMHDCUOCP-UHFFFAOYSA-N 0 2 432.932 6.521 50 0 IKAALN O=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1)c1ccccc1 ZINC000033007649 556656599 /nfs/dbraw/zinc/65/65/99/556656599.db2.gz BHDAMKVNQJWSOM-UHFFFAOYSA-N 0 2 449.966 5.064 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)c1 ZINC000017206191 556673159 /nfs/dbraw/zinc/67/31/59/556673159.db2.gz NHSQPMMNIRNMNT-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000000830933 556689673 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569190938 /nfs/dbraw/zinc/19/09/38/569190938.db2.gz NLVMFSUPGGVACN-SFHVURJKSA-N 0 2 439.519 5.092 50 0 IKAALN Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000002235126 569211926 /nfs/dbraw/zinc/21/19/26/569211926.db2.gz AWVXZLBYCABCOQ-UHFFFAOYSA-N 0 2 438.940 5.005 50 0 IKAALN Cc1ccc(Cl)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 ZINC000002366654 569288406 /nfs/dbraw/zinc/28/84/06/569288406.db2.gz LVHLHNOVEZGDSM-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000002425914 569302521 /nfs/dbraw/zinc/30/25/21/569302521.db2.gz BEFFJJYRZFNVML-UHFFFAOYSA-N 0 2 448.548 5.190 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(C)c2)c1 ZINC000002434837 569303673 /nfs/dbraw/zinc/30/36/73/569303673.db2.gz YTWWQRXZIGCKDK-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1C ZINC000002448927 569304690 /nfs/dbraw/zinc/30/46/90/569304690.db2.gz YHWURCUHQOLOOQ-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ccccc32)c1 ZINC000013109074 569310229 /nfs/dbraw/zinc/31/02/29/569310229.db2.gz RZLLNFGCRWBDPD-UHFFFAOYSA-N 0 2 440.528 5.636 50 0 IKAALN C[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645462 569374875 /nfs/dbraw/zinc/37/48/75/569374875.db2.gz JFXRPMPVIYHOFV-IFXJQAMLSA-N 0 2 441.984 5.069 50 0 IKAALN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000002792250 569421952 /nfs/dbraw/zinc/42/19/52/569421952.db2.gz PFBBRAZINVKDAZ-UHFFFAOYSA-N 0 2 425.941 5.156 50 0 IKAALN O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(=O)n(C3CCCCC3)c(=S)[nH]c2c1 ZINC000003631098 569455353 /nfs/dbraw/zinc/45/53/53/569455353.db2.gz OHDXKMFMISUSKN-UHFFFAOYSA-N 0 2 431.920 5.609 50 0 IKAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(C2CCCCC2)c3=O)cc1Cl ZINC000003631109 569455390 /nfs/dbraw/zinc/45/53/90/569455390.db2.gz VDYORIOHKWRBGE-UHFFFAOYSA-N 0 2 443.956 5.479 50 0 IKAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]c1=S ZINC000003631171 569455403 /nfs/dbraw/zinc/45/54/03/569455403.db2.gz PUOCOEZQJODRLQ-UHFFFAOYSA-N 0 2 435.471 5.147 50 0 IKAALN COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000008757139 569474110 /nfs/dbraw/zinc/47/41/10/569474110.db2.gz AHXUNTSYJQCXDG-UHFFFAOYSA-N 0 2 439.514 5.281 50 0 IKAALN CCOC(=O)c1c2cc(NS(=O)(=O)c3cccs3)c(C)cc2oc1-c1ccccc1 ZINC000008870418 569480680 /nfs/dbraw/zinc/48/06/80/569480680.db2.gz GJNDJYDPTUXAIQ-UHFFFAOYSA-N 0 2 441.530 5.447 50 0 IKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(SC)c1 ZINC000009002289 569496056 /nfs/dbraw/zinc/49/60/56/569496056.db2.gz DKRMUALUTYCMAP-UHFFFAOYSA-N 0 2 433.576 5.033 50 0 IKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000009361253 569525838 /nfs/dbraw/zinc/52/58/38/569525838.db2.gz QSXSSCPEQSUJDL-VWLOTQADSA-N 0 2 443.478 5.291 50 0 IKAALN O=C(Nc1cccc2cccnc21)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009465024 569537876 /nfs/dbraw/zinc/53/78/76/569537876.db2.gz LLGPWPVPHCWRDT-UHFFFAOYSA-N 0 2 443.937 5.003 50 0 IKAALN O=C(C[C@@H]1SC(Cc2nc3ccccc3s2)=NC1=O)Nc1ccc2ccccc2c1 ZINC000010275412 569580373 /nfs/dbraw/zinc/58/03/73/569580373.db2.gz RSAJSGRVOBZJJS-IBGZPJMESA-N 0 2 431.542 5.061 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)ccc1OC ZINC000012414876 521619593 /nfs/dbraw/zinc/61/95/93/521619593.db2.gz WAAGQBJBCMHNAI-UHFFFAOYSA-N 0 2 445.562 5.018 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)c(F)c1 ZINC000012414874 521620283 /nfs/dbraw/zinc/62/02/83/521620283.db2.gz SVLKVCNLQXKRDZ-UHFFFAOYSA-N 0 2 433.526 5.149 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(C)cc(C)c1 ZINC000012414873 521620360 /nfs/dbraw/zinc/62/03/60/521620360.db2.gz IPICZEGONBNCRY-UHFFFAOYSA-N 0 2 429.563 5.318 50 0 IKAALN CCn1c(SCc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)nnc1C1CC1 ZINC000012796301 523242817 /nfs/dbraw/zinc/24/28/17/523242817.db2.gz KPNXAFNIWSDKGQ-UHFFFAOYSA-N 0 2 443.985 5.086 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)c1 ZINC000017248125 524809142 /nfs/dbraw/zinc/80/91/42/524809142.db2.gz ANGNGTITEIFERH-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2cccnc2)cc1 ZINC000021367368 524930073 /nfs/dbraw/zinc/93/00/73/524930073.db2.gz VGLBSVJQNNHFNH-JOCHJYFZSA-N 0 2 445.320 5.292 50 0 IKAALN Cc1cc(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c2ccccc2n1 ZINC000012546655 525287700 /nfs/dbraw/zinc/28/77/00/525287700.db2.gz MBFOMNKHDVVKQA-UHFFFAOYSA-N 0 2 446.153 5.413 50 0 IKAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000035557552 527248642 /nfs/dbraw/zinc/24/86/42/527248642.db2.gz RVYHRAVOYIFNIK-UHFFFAOYSA-N 0 2 427.910 5.049 50 0 IKAALN O=C(Cc1ccsc1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000012561113 527318824 /nfs/dbraw/zinc/31/88/24/527318824.db2.gz GYYYRGXMMSMUSC-UHFFFAOYSA-N 0 2 441.361 5.037 50 0 IKAALN O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000022412311 527395989 /nfs/dbraw/zinc/39/59/89/527395989.db2.gz LHYJLFWBWCMVKV-UHFFFAOYSA-N 0 2 442.349 5.500 50 0 IKAALN CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000001027919 555605031 /nfs/dbraw/zinc/60/50/31/555605031.db2.gz RVXYFTYNSDSVGN-UHFFFAOYSA-N 0 2 426.346 5.725 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc21)c1ccccc1 ZINC000001650361 555708293 /nfs/dbraw/zinc/70/82/93/555708293.db2.gz QZVRBOHELCXCOK-UHFFFAOYSA-N 0 2 426.501 5.327 50 0 IKAALN CCC(C)(C)[C@@H]1CCc2c(sc3[nH]c(=S)n(CCc4ccc(F)cc4)c(=O)c32)C1 ZINC000003317392 555918945 /nfs/dbraw/zinc/91/89/45/555918945.db2.gz XWHNVMALEIODMN-OAHLLOKOSA-N 0 2 430.614 6.043 50 0 IKAALN C[C@H]1C[C@H](C)CN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)C1 ZINC000003043890 556166740 /nfs/dbraw/zinc/16/67/40/556166740.db2.gz RYCFVDGSXFRWEU-IRXDYDNUSA-N 0 2 425.598 5.068 50 0 IKAALN CCCCCc1ccc(S(=O)(=O)Nc2ncccc2OCc2cc(F)cc(F)c2)cc1 ZINC000008647900 556195624 /nfs/dbraw/zinc/19/56/24/556195624.db2.gz CMBPTSNVHWPLFU-UHFFFAOYSA-N 0 2 446.519 5.472 50 0 IKAALN CCCCCc1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1 ZINC000008647895 556195679 /nfs/dbraw/zinc/19/56/79/556195679.db2.gz LEPUUGOZADWALZ-UHFFFAOYSA-N 0 2 430.957 6.061 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccccc2)cc1 ZINC000008715772 556202027 /nfs/dbraw/zinc/20/20/27/556202027.db2.gz QXNFDMKPBBJSAR-RUZDIDTESA-N 0 2 437.499 5.312 50 0 IKAALN O=C1C[C@@H](c2ccccc2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000009245034 556267078 /nfs/dbraw/zinc/26/70/78/556267078.db2.gz WLDODJHAVDKUNG-FQEVSTJZSA-N 0 2 443.510 5.743 50 0 IKAALN O=C1S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000009323288 556281330 /nfs/dbraw/zinc/28/13/30/556281330.db2.gz VEPOLWPORILHQM-VGOFMYFVSA-N 0 2 442.693 5.184 50 0 IKAALN O=C1C[C@H](c2ccco2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000009397266 556287474 /nfs/dbraw/zinc/28/74/74/556287474.db2.gz VHTSMQCKERNTNU-QGZVFWFLSA-N 0 2 433.471 5.336 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc(O)c3)C2)c(=O)o1 ZINC000013739223 556298075 /nfs/dbraw/zinc/29/80/75/556298075.db2.gz DHTNFOSFVFVYIG-LJQANCHMSA-N 0 2 447.434 5.736 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679516 556305821 /nfs/dbraw/zinc/30/58/21/556305821.db2.gz ZTLNSYKCXVKNTN-JOCHJYFZSA-N 0 2 447.878 5.250 50 0 IKAALN Cc1nc2[nH]c(SCc3ccc(Cl)cc3)nn2c(=O)c1Cc1ccccc1Cl ZINC000009698482 556306666 /nfs/dbraw/zinc/30/66/66/556306666.db2.gz KXFBISAGHDETES-UHFFFAOYSA-N 0 2 431.348 5.328 50 0 IKAALN Cc1ccc(-n2c(-c3ccccc3)cnc2SCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000032672264 556414993 /nfs/dbraw/zinc/41/49/93/556414993.db2.gz UGOMBWJDZOJKMM-UHFFFAOYSA-N 0 2 430.558 5.438 50 0 IKAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1C ZINC000032962139 556581198 /nfs/dbraw/zinc/58/11/98/556581198.db2.gz PMDASRBIUJYOHY-UHFFFAOYSA-N 0 2 446.613 5.229 50 0 IKAALN CC(C)C[NH+](CC(C)C)c1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-] ZINC000032962137 556581235 /nfs/dbraw/zinc/58/12/35/556581235.db2.gz FVMQKVFELHCLPS-UHFFFAOYSA-N 0 2 446.613 5.427 50 0 IKAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000016291047 556597678 /nfs/dbraw/zinc/59/76/78/556597678.db2.gz UTGVXNQIYIPFLC-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000017097775 556662303 /nfs/dbraw/zinc/66/23/03/556662303.db2.gz CHCGHDBBRSWGOM-UHFFFAOYSA-N 0 2 431.989 5.300 50 0 IKAALN O=c1oc2ccccc2c2oc(-c3ccc(O)cc3)c(-c3c(=O)oc4ccccc4c3O)c21 ZINC000604403961 556745544 /nfs/dbraw/zinc/74/55/44/556745544.db2.gz GCYCBVJGLNZCON-UHFFFAOYSA-N 0 2 438.391 5.391 50 0 biogenic IKAALN CCCn1c(CCc2ccccc2NS(=O)(=O)c2cccs2)nc2ccccc21 ZINC000033116533 556862550 /nfs/dbraw/zinc/86/25/50/556862550.db2.gz DQORUPCPBIJPLN-UHFFFAOYSA-N 0 2 425.579 5.094 50 0 IKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)ccc1C ZINC000023126970 557011578 /nfs/dbraw/zinc/01/15/78/557011578.db2.gz XCLDEPQNUZUXNA-UHFFFAOYSA-N 0 2 435.954 5.354 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OCC)cc1 ZINC000045992788 557018475 /nfs/dbraw/zinc/01/84/75/557018475.db2.gz RTSZPDBABCYRGH-UHFFFAOYSA-N 0 2 445.562 5.100 50 0 IKAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)sc(C)c1-c1cc(C(F)(F)F)on1 ZINC000033299387 557077991 /nfs/dbraw/zinc/07/79/91/557077991.db2.gz ZKYNFAZZUDTRNH-UHFFFAOYSA-N 0 2 446.472 5.157 50 0 IKAALN CC(C)(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000017860198 557126689 /nfs/dbraw/zinc/12/66/89/557126689.db2.gz BPCKCISMEYBLFD-SMIHKQSGSA-N 0 2 426.516 5.035 50 0 IKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cc(C)c(OC(F)F)c(C)c2)C1 ZINC000096767627 557128298 /nfs/dbraw/zinc/12/82/98/557128298.db2.gz DZYPBJQHTDCBQD-BOPFTXTBSA-N 0 2 438.474 5.527 50 0 IKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cc(C)c(OC(F)F)c(C)c2)C1 ZINC000096767627 557128303 /nfs/dbraw/zinc/12/83/03/557128303.db2.gz DZYPBJQHTDCBQD-BOPFTXTBSA-N 0 2 438.474 5.527 50 0 IKAALN CCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccccc3)cs2)c(O)c2ccccc21 ZINC000100504362 557262623 /nfs/dbraw/zinc/26/26/23/557262623.db2.gz VZZLWEHVDOEYMR-UHFFFAOYSA-N 0 2 447.560 5.663 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1cccc(Cl)c1C ZINC000101505530 557290176 /nfs/dbraw/zinc/29/01/76/557290176.db2.gz QLUAJDBRNBIZFQ-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1cccc(C)c1 ZINC000101505734 557290188 /nfs/dbraw/zinc/29/01/88/557290188.db2.gz DRRYGXPYPGSNRD-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(=O)n1C1CCCCC1 ZINC000101766608 557295811 /nfs/dbraw/zinc/29/58/11/557295811.db2.gz IZESJYWWWXCFEK-OAQYLSRUSA-N 0 2 447.560 5.105 50 0 IKAALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1 ZINC000101766608 557295812 /nfs/dbraw/zinc/29/58/12/557295812.db2.gz IZESJYWWWXCFEK-OAQYLSRUSA-N 0 2 447.560 5.105 50 0 IKAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101766994 557295827 /nfs/dbraw/zinc/29/58/27/557295827.db2.gz XZFBFYZMMIIWCM-MRXNPFEDSA-N 0 2 429.954 5.160 50 0 IKAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S ZINC000101766994 557295828 /nfs/dbraw/zinc/29/58/28/557295828.db2.gz XZFBFYZMMIIWCM-MRXNPFEDSA-N 0 2 429.954 5.160 50 0 IKAALN CCc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O ZINC000101832869 557301060 /nfs/dbraw/zinc/30/10/60/557301060.db2.gz UQJKXONNFWVEDJ-UHFFFAOYSA-N 0 2 432.549 5.144 50 0 IKAALN Cc1ccc(-c2csc(Sc3c(=O)n(-c4ccccc4)[nH]c3-c3ccccc3)n2)cc1 ZINC000103647672 557317661 /nfs/dbraw/zinc/31/76/61/557317661.db2.gz NANPFPADTQSKAQ-QHCPKHFHSA-N 0 2 441.581 6.030 50 0 IKAALN O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc32)O1 ZINC000524731778 557370174 /nfs/dbraw/zinc/37/01/74/557370174.db2.gz KILAVLQXCNZKAJ-CYBMUJFWSA-N 0 2 438.357 5.024 50 0 biogenic IKAALN CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000008595518 562953547 /nfs/dbraw/zinc/95/35/47/562953547.db2.gz JGKOPOMQVORESF-RUZDIDTESA-N 0 2 443.934 6.187 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(C)cc2)cc1 ZINC000008595841 562953712 /nfs/dbraw/zinc/95/37/12/562953712.db2.gz AYTJBHBSFSYSOQ-QHCPKHFHSA-N 0 2 443.528 5.373 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(C)cc2)cc1 ZINC000008595840 562953730 /nfs/dbraw/zinc/95/37/30/562953730.db2.gz AYTJBHBSFSYSOQ-HSZRJFAPSA-N 0 2 443.528 5.373 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2ccc(C)cc2C)cc1 ZINC000001078708 568656752 /nfs/dbraw/zinc/65/67/52/568656752.db2.gz LAJDXOIYMJJISO-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2)no1 ZINC000001150344 568662924 /nfs/dbraw/zinc/66/29/24/568662924.db2.gz VGHQAMUFJYOXQV-UHFFFAOYSA-N 0 2 444.513 5.098 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ccccc3c2)cc1 ZINC000001233150 568760253 /nfs/dbraw/zinc/76/02/53/568760253.db2.gz YMJPIRUKGHAWNA-UHFFFAOYSA-N 0 2 440.528 5.636 50 0 IKAALN Cc1ccccc1Cn1cnc2c1cc(C)c(C)c2NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001391855 568785237 /nfs/dbraw/zinc/78/52/37/568785237.db2.gz YDPZFNUMMGIUGZ-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN Cc1ccccc1Cn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000001391855 568785239 /nfs/dbraw/zinc/78/52/39/568785239.db2.gz YDPZFNUMMGIUGZ-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cccc(F)c3)nc2c1 ZINC000001423178 568793616 /nfs/dbraw/zinc/79/36/16/568793616.db2.gz NTLXKFVXVIZVDS-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN CCc1ccc(NC(=O)c2sc(N3N=C(C)C(Cc4ccccc4)C3=O)nc2C)cc1 ZINC000015671497 568803049 /nfs/dbraw/zinc/80/30/49/568803049.db2.gz UJVAGHLHSMEVJF-UHFFFAOYSA-N 0 2 432.549 5.057 50 0 IKAALN CCc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc2C)cc1 ZINC000015671497 568803050 /nfs/dbraw/zinc/80/30/50/568803050.db2.gz UJVAGHLHSMEVJF-UHFFFAOYSA-N 0 2 432.549 5.057 50 0 IKAALN CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000006101561 568825327 /nfs/dbraw/zinc/82/53/27/568825327.db2.gz IYNCMIGROZPHKV-GOSISDBHSA-N 0 2 446.576 5.996 50 0 IKAALN CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000006110708 568828435 /nfs/dbraw/zinc/82/84/35/568828435.db2.gz VSMRZPLERYOSES-KRWDZBQOSA-N 0 2 432.549 5.688 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCC2=CCCCC2)c(C)c1 ZINC000006142852 568845372 /nfs/dbraw/zinc/84/53/72/568845372.db2.gz IVDJACTWQHZDCL-UHFFFAOYSA-N 0 2 436.581 5.350 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000006142867 568845723 /nfs/dbraw/zinc/84/57/23/568845723.db2.gz NZTDBVLWWRGIMA-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)Nc1ccc(C)cc1 ZINC000015858751 568846990 /nfs/dbraw/zinc/84/69/90/568846990.db2.gz HZGNMLYKVHBRNO-UHFFFAOYSA-N 0 2 432.549 5.111 50 0 IKAALN O=C(CC1CCCCC1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862108 568848634 /nfs/dbraw/zinc/84/86/34/568848634.db2.gz FWKYOTASEISIBU-UHFFFAOYSA-N 0 2 429.567 5.006 50 0 IKAALN Cc1cc(NC(=O)CCC2CCCC2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862125 568848648 /nfs/dbraw/zinc/84/86/48/568848648.db2.gz HMYJPPMMSVYNFR-UHFFFAOYSA-N 0 2 443.594 5.314 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1C ZINC000015911086 568858469 /nfs/dbraw/zinc/85/84/69/568858469.db2.gz XDCIXWDMYRMDDH-UHFFFAOYSA-N 0 2 436.512 5.239 50 0 IKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cccc(Cl)c1 ZINC000015911183 568858487 /nfs/dbraw/zinc/85/84/87/568858487.db2.gz BYWSWDLFRFWPPU-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C)c3)c2oc1C(=O)N1CCCCC1 ZINC000065010720 569088339 /nfs/dbraw/zinc/08/83/39/569088339.db2.gz PNUBUXGRDYGSIN-UHFFFAOYSA-N 0 2 440.565 5.093 50 0 IKAALN COc1ccc(-c2nc(CSc3nc(C)c(C)n3C[C@H]3CCCO3)cs2)cc1OC ZINC000036395608 569099097 /nfs/dbraw/zinc/09/90/97/569099097.db2.gz IBGDHEFWYGGRCI-GOSISDBHSA-N 0 2 445.610 5.112 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1 ZINC000002207647 569193610 /nfs/dbraw/zinc/19/36/10/569193610.db2.gz YGJXYLBNWPOLOR-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1nn(-c2ccc(Cl)c(Cl)c2)c2ncc(C(=O)c3cc(Cl)ccc3O)cc12 ZINC000002218145 569204083 /nfs/dbraw/zinc/20/40/83/569204083.db2.gz IGWRVAPQTPCXBN-UHFFFAOYSA-N 0 2 432.694 5.626 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc(O)c3)C2)c(=O)o1 ZINC000199017583 569209614 /nfs/dbraw/zinc/20/96/14/569209614.db2.gz PHRDLLPKIFNXDQ-IBGZPJMESA-N 0 2 447.434 5.736 50 0 IKAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1c(C)cc(Cl)cc1C(C)C ZINC000002260700 569215693 /nfs/dbraw/zinc/21/56/93/569215693.db2.gz YNLQBLLKNVJCCJ-WIYYLYMNSA-N 0 2 435.973 5.148 50 0 IKAALN CC(C)[C@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253411714 569265839 /nfs/dbraw/zinc/26/58/39/569265839.db2.gz OZQOUHYYOATZQA-SFHVURJKSA-N 0 2 435.520 5.013 50 0 biogenic IKAALN CC(C)C[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253415120 569266224 /nfs/dbraw/zinc/26/62/24/569266224.db2.gz ZRVHUDZIVWIYPV-IBGZPJMESA-N 0 2 449.547 5.404 50 0 biogenic IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@H]3C2=O)cc1C ZINC000239296804 569268738 /nfs/dbraw/zinc/26/87/38/569268738.db2.gz DJOYRLBCLJOQFF-ZONZVBGPSA-N 0 2 448.522 5.508 50 0 IKAALN CCc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002397240 569298412 /nfs/dbraw/zinc/29/84/12/569298412.db2.gz SSJJNGSROZCKQR-UHFFFAOYSA-N 0 2 438.940 5.390 50 0 IKAALN Cc1cc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)nc(C)c2cc1C ZINC000002419546 569301907 /nfs/dbraw/zinc/30/19/07/569301907.db2.gz WMNPJVZUIIQJMZ-QGZVFWFLSA-N 0 2 427.483 5.140 50 0 IKAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000002423555 569302368 /nfs/dbraw/zinc/30/23/68/569302368.db2.gz YUVOCQGTVKZYPF-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000002434630 569303703 /nfs/dbraw/zinc/30/37/03/569303703.db2.gz WZJVSRYULGNIMA-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cc(C)c(OC(F)F)c(C)c2)C1 ZINC000013096680 569309585 /nfs/dbraw/zinc/30/95/85/569309585.db2.gz DZYPBJQHTDCBQD-GZTJUZNOSA-N 0 2 438.474 5.527 50 0 IKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cc(C)c(OC(F)F)c(C)c2)C1 ZINC000013096680 569309586 /nfs/dbraw/zinc/30/95/86/569309586.db2.gz DZYPBJQHTDCBQD-GZTJUZNOSA-N 0 2 438.474 5.527 50 0 IKAALN Cc1cc(NC(=O)Nc2ccccc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349450 569313185 /nfs/dbraw/zinc/31/31/85/569313185.db2.gz KDMZRHLYGQZKTG-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN Cc1ccc(-c2coc(-c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)n2)cc1 ZINC000013359155 569313840 /nfs/dbraw/zinc/31/38/40/569313840.db2.gz WYGLKHRVCLCYJX-UHFFFAOYSA-N 0 2 430.938 5.833 50 0 IKAALN C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)[C@@H]1C ZINC000020645439 569374791 /nfs/dbraw/zinc/37/47/91/569374791.db2.gz QLDOTHZPOOJCTO-CBGDNZLLSA-N 0 2 439.625 5.504 50 0 IKAALN COC(=O)C[C@@H](c1ccc(C)c(C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116068 569383415 /nfs/dbraw/zinc/38/34/15/569383415.db2.gz DLVNYBCESLTWRU-NRFANRHFSA-N 0 2 444.483 5.183 50 0 biogenic IKAALN Cc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000002655172 569415371 /nfs/dbraw/zinc/41/53/71/569415371.db2.gz FFLRCJKADJCBRZ-UHFFFAOYSA-N 0 2 439.537 5.338 50 0 IKAALN O=C(NC1CCCCCC1)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000003043884 569438499 /nfs/dbraw/zinc/43/84/99/569438499.db2.gz WDMJESXXAJSHMB-UHFFFAOYSA-N 0 2 425.598 5.402 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2ccc(C)c(C)c2)cc1 ZINC000003090510 569440095 /nfs/dbraw/zinc/44/00/95/569440095.db2.gz RIZUNWNGQSDRTC-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1cccc(C)c1NC(=O)C[C@@H]1SC(N(c2ccccc2)c2ccccc2)=NC1=O ZINC000003324947 569446140 /nfs/dbraw/zinc/44/61/40/569446140.db2.gz VIKBGRPSSNNHEF-NRFANRHFSA-N 0 2 429.545 5.468 50 0 IKAALN Cc1cccc(C)c1NC(=O)CC1SC(N(c2ccccc2)c2ccccc2)=NC1=O ZINC000003324947 569446141 /nfs/dbraw/zinc/44/61/41/569446141.db2.gz VIKBGRPSSNNHEF-NRFANRHFSA-N 0 2 429.545 5.468 50 0 IKAALN Cc1cccc(C)c1NC(=O)C[C@H]1SC(N(c2ccccc2)c2ccccc2)=NC1=O ZINC000003324948 569446165 /nfs/dbraw/zinc/44/61/65/569446165.db2.gz VIKBGRPSSNNHEF-OAQYLSRUSA-N 0 2 429.545 5.468 50 0 IKAALN Cc1cccc(C)c1NC(=O)CC1SC(N(c2ccccc2)c2ccccc2)=NC1=O ZINC000003324948 569446166 /nfs/dbraw/zinc/44/61/66/569446166.db2.gz VIKBGRPSSNNHEF-OAQYLSRUSA-N 0 2 429.545 5.468 50 0 IKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc(-c2cccs2)nc2ccccc21 ZINC000003407023 569449953 /nfs/dbraw/zinc/44/99/53/569449953.db2.gz SQSSEWYEPHOKKI-UHFFFAOYSA-N 0 2 437.590 5.765 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000008836437 569478073 /nfs/dbraw/zinc/47/80/73/569478073.db2.gz SMGGRYAVVAJEQQ-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN COc1ccccc1-c1c(C)n[nH]c1-c1ccc(OCc2c(F)cccc2Cl)cc1O ZINC000009089034 569500875 /nfs/dbraw/zinc/50/08/75/569500875.db2.gz MWIBKNDNPQAWDP-UHFFFAOYSA-N 0 2 438.886 6.138 50 0 IKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000009243716 569514921 /nfs/dbraw/zinc/51/49/21/569514921.db2.gz JBCUWDNNRZJBTC-RUZDIDTESA-N 0 2 443.478 5.291 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 ZINC000009601649 569551647 /nfs/dbraw/zinc/55/16/47/569551647.db2.gz WLOVTQPDYKZXAE-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000009679228 569559825 /nfs/dbraw/zinc/55/98/25/569559825.db2.gz VJTAURMFSWTZFF-DEOSSOPVSA-N 0 2 441.462 5.142 50 0 IKAALN CCc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000009679013 569559829 /nfs/dbraw/zinc/55/98/29/569559829.db2.gz VXDRYOQLTQYLRJ-VWLOTQADSA-N 0 2 427.935 6.351 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccccc2F)cc1 ZINC000009679578 569559867 /nfs/dbraw/zinc/55/98/67/569559867.db2.gz AIWKRXAOPWIULE-JOCHJYFZSA-N 0 2 447.491 5.204 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccccc2)cc1 ZINC000009679559 569559933 /nfs/dbraw/zinc/55/99/33/569559933.db2.gz OBGZYVXSURWPCK-QFIPXVFZSA-N 0 2 429.501 5.065 50 0 IKAALN COc1ccc(C)cc1Nc1nc2cc(C)ccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000009858079 569571746 /nfs/dbraw/zinc/57/17/46/569571746.db2.gz JAIYCKAKNZFAHU-UHFFFAOYSA-N 0 2 448.548 5.108 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(CC)cc1 ZINC000012414870 521619541 /nfs/dbraw/zinc/61/95/41/521619541.db2.gz FNILLHHJVGGUGW-UHFFFAOYSA-N 0 2 429.563 5.263 50 0 IKAALN CC1(C)CC(=O)c2c(O)c(-c3ccccc3)c(=O)n(-c3ccc(Br)cc3)c2C1 ZINC000000707760 555545438 /nfs/dbraw/zinc/54/54/38/555545438.db2.gz SYWWEMQNAXCQME-UHFFFAOYSA-N 0 2 438.321 5.128 50 0 IKAALN COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1F ZINC000001029091 555605472 /nfs/dbraw/zinc/60/54/72/555605472.db2.gz DGQZWXXXULUZNX-UHFFFAOYSA-N 0 2 447.553 5.439 50 0 IKAALN Cc1n[nH]c(-c2ccc(OCc3ccccc3)c(C)c2O)c1-c1cnn(-c2ccccc2)c1 ZINC000001184831 555673388 /nfs/dbraw/zinc/67/33/88/555673388.db2.gz XWUAQWUKICAJFO-UHFFFAOYSA-N 0 2 436.515 5.831 50 0 IKAALN CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc21 ZINC000002184851 555755236 /nfs/dbraw/zinc/75/52/36/555755236.db2.gz PVHIVEJPFMDISM-UHFFFAOYSA-N 0 2 443.546 5.714 50 0 IKAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(F)cc3)CC4=O)nc(C)c2c1 ZINC000002238376 555761163 /nfs/dbraw/zinc/76/11/63/555761163.db2.gz OEBCDHGAGUYDIO-QGZVFWFLSA-N 0 2 427.483 5.086 50 0 IKAALN Cc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc4ccccc4c3)c2)cc1C ZINC000003079496 555884920 /nfs/dbraw/zinc/88/49/20/555884920.db2.gz RAAKYXMAHCPMRO-UHFFFAOYSA-N 0 2 426.541 6.485 50 0 IKAALN O=C(Nc1cccc2ccccc21)c1cccc(OC(=S)Nc2cccc3ccccc32)c1 ZINC000003087763 555885155 /nfs/dbraw/zinc/88/51/55/555885155.db2.gz JUGUFTVDBXKHLL-UHFFFAOYSA-N 0 2 448.547 7.021 50 0 IKAALN Cc1ccc(-c2csc(Sc3c(=O)n(-c4ccccc4)[nH]c3-c3ccccc3)n2)cc1 ZINC000008437570 556174007 /nfs/dbraw/zinc/17/40/07/556174007.db2.gz NANPFPADTQSKAQ-HSZRJFAPSA-N 0 2 441.581 6.030 50 0 IKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccccc2)c(OC)c1 ZINC000008715795 556201948 /nfs/dbraw/zinc/20/19/48/556201948.db2.gz JWQAVQVYXUENSC-DEOSSOPVSA-N 0 2 445.906 5.497 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2)cc1 ZINC000008715773 556202057 /nfs/dbraw/zinc/20/20/57/556202057.db2.gz QXNFDMKPBBJSAR-VWLOTQADSA-N 0 2 437.499 5.312 50 0 IKAALN O=C1S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1c(F)cccc1Cl ZINC000009232660 556261717 /nfs/dbraw/zinc/26/17/17/556261717.db2.gz PWWLZMVLRPGNRL-MKMNVTDBSA-N 0 2 432.687 5.728 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000009679514 556305810 /nfs/dbraw/zinc/30/58/10/556305810.db2.gz KHLKYDGUDNJVPE-QFIPXVFZSA-N 0 2 447.878 5.250 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000009679511 556305928 /nfs/dbraw/zinc/30/59/28/556305928.db2.gz KHLKYDGUDNJVPE-JOCHJYFZSA-N 0 2 447.878 5.250 50 0 IKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccccc4)nn3cnc1O2 ZINC000013816589 556314537 /nfs/dbraw/zinc/31/45/37/556314537.db2.gz ZDKBTSCUKZQZNW-NRFANRHFSA-N 0 2 446.470 5.164 50 0 IKAALN O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013681330 556556686 /nfs/dbraw/zinc/55/66/86/556556686.db2.gz HPXPLFMNJYWPAP-UHFFFAOYSA-N 0 2 427.334 5.108 50 0 IKAALN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1 ZINC000015911150 556562830 /nfs/dbraw/zinc/56/28/30/556562830.db2.gz WJQROKJSGPCUFA-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)c(C)c1 ZINC000015911092 556562838 /nfs/dbraw/zinc/56/28/38/556562838.db2.gz DGVWGDPSJXQCNQ-UHFFFAOYSA-N 0 2 436.512 5.239 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)c1 ZINC000016955905 556650434 /nfs/dbraw/zinc/65/04/34/556650434.db2.gz WWUOOFCEVNJWCC-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN CCCCCCn1[nH]c(C)c(C(c2ccco2)c2c(C)[nH]n(CCCCCC)c2=O)c1=O ZINC000100705144 556654836 /nfs/dbraw/zinc/65/48/36/556654836.db2.gz BNLUOUJGONJOTO-UHFFFAOYSA-N 0 2 442.604 6.041 50 0 IKAALN O=C(Nc1cccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1)c1ccco1 ZINC000032926354 556655367 /nfs/dbraw/zinc/65/53/67/556655367.db2.gz PWLBKDIELQPUJQ-UHFFFAOYSA-N 0 2 445.711 5.293 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCCC2=CCCCC2)c1 ZINC000017206107 556673171 /nfs/dbraw/zinc/67/31/71/556673171.db2.gz XUBFFIUWCFXKTN-UHFFFAOYSA-N 0 2 436.581 5.350 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)cc(C)c2)c1 ZINC000017206177 556673187 /nfs/dbraw/zinc/67/31/87/556673187.db2.gz QYUNEBGWHRWZGO-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1 ZINC000018250127 556688216 /nfs/dbraw/zinc/68/82/16/556688216.db2.gz ORGDCOGGQPRDRU-UHFFFAOYSA-N 0 2 436.515 5.266 50 0 IKAALN CSc1nc2ccc3nc(Nc4nc5c(s4)c(Cl)ccc5C)sc3c2s1 ZINC000062007440 556765679 /nfs/dbraw/zinc/76/56/79/556765679.db2.gz GPHRQMAUBJKFMF-UHFFFAOYSA-N 0 2 435.024 6.943 50 0 IKAALN CSc1nc2ccc3nc(Nc4nc5c(cc(Cl)cc5C)s4)sc3c2s1 ZINC000062007439 556765757 /nfs/dbraw/zinc/76/57/57/556765757.db2.gz WKOUJZWXJMCMNS-UHFFFAOYSA-N 0 2 435.024 6.943 50 0 IKAALN COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc2c1CC[C@@H](C)C2 ZINC000019643123 556838110 /nfs/dbraw/zinc/83/81/10/556838110.db2.gz QDENIHUSCMRESY-MRVPVSSYSA-N 0 2 445.393 5.481 50 0 IKAALN O=S(=O)(Nc1ccc(-c2noc(-c3ccc(F)c(Cl)c3)n2)cc1)c1cccs1 ZINC000033122936 556863945 /nfs/dbraw/zinc/86/39/45/556863945.db2.gz SDHXZPOBVDVMQH-UHFFFAOYSA-N 0 2 435.889 5.058 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(C)C)cc2)c1 ZINC000017207937 557038781 /nfs/dbraw/zinc/03/87/81/557038781.db2.gz GXVJJTWVMDFDRJ-UHFFFAOYSA-N 0 2 432.549 5.606 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(Cl)ccc2C)cc1 ZINC000017209332 557039155 /nfs/dbraw/zinc/03/91/55/557039155.db2.gz JHIWSDYSAGMUTD-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1NCCC1=CCCCC1)c1cccc(Cl)c1 ZINC000017246164 557041370 /nfs/dbraw/zinc/04/13/70/557041370.db2.gz CLSDEOXTULALMH-UHFFFAOYSA-N 0 2 442.972 5.386 50 0 IKAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1 ZINC000033290003 557071886 /nfs/dbraw/zinc/07/18/86/557071886.db2.gz NASFRUBIYRBIHM-UHFFFAOYSA-N 0 2 438.596 5.087 50 0 IKAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(C)c(C)s2)sc1C ZINC000033290086 557072292 /nfs/dbraw/zinc/07/22/92/557072292.db2.gz GLHSJLZAFFDCHS-UHFFFAOYSA-N 0 2 428.988 5.260 50 0 IKAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(C(C)C)cs3)sc2C)c1 ZINC000033290141 557072355 /nfs/dbraw/zinc/07/23/55/557072355.db2.gz YCDXMZURZIKHGF-UHFFFAOYSA-N 0 2 438.596 5.121 50 0 IKAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(C(C)(C)C)cs2)cs1 ZINC000033297764 557073240 /nfs/dbraw/zinc/07/32/40/557073240.db2.gz ULTICAJMCRWWDW-UHFFFAOYSA-N 0 2 427.016 5.932 50 0 IKAALN CC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1 ZINC000033297794 557073595 /nfs/dbraw/zinc/07/35/95/557073595.db2.gz HKVZVOALJYWEQV-UHFFFAOYSA-N 0 2 446.541 5.989 50 0 IKAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000409415341 557146036 /nfs/dbraw/zinc/14/60/36/557146036.db2.gz BKJDMIIPIYUADJ-LJQANCHMSA-N 0 2 429.859 5.266 50 0 biogenic IKAALN Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)n(-c2ncc(C(F)(F)F)cc2Cl)n1 ZINC000100920836 557202153 /nfs/dbraw/zinc/20/21/53/557202153.db2.gz RPNVENBFNYVDJZ-UHFFFAOYSA-N 0 2 433.821 5.115 50 0 IKAALN COc1ccc(-n2nc(C)cc2C2C(C)=NN(c3nc(-c4ccccc4)cs3)C2=O)cc1 ZINC000100334519 557258060 /nfs/dbraw/zinc/25/80/60/557258060.db2.gz CBWIPNXHQMEOEW-UHFFFAOYSA-N 0 2 443.532 5.180 50 0 IKAALN COc1ccc(-n2nc(C)cc2-c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000100334519 557258063 /nfs/dbraw/zinc/25/80/63/557258063.db2.gz CBWIPNXHQMEOEW-UHFFFAOYSA-N 0 2 443.532 5.180 50 0 IKAALN CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O ZINC000100658442 557268443 /nfs/dbraw/zinc/26/84/43/557268443.db2.gz CWJICOKGPHNWGU-UHFFFAOYSA-N 0 2 435.549 5.458 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1 ZINC000101501562 557289981 /nfs/dbraw/zinc/28/99/81/557289981.db2.gz SRDIWKBUFRTHQJ-UHFFFAOYSA-N 0 2 432.549 5.198 50 0 IKAALN CCc1ccccc1NC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O ZINC000101831351 557300364 /nfs/dbraw/zinc/30/03/64/557300364.db2.gz GLDJPJFJRSXOTE-UHFFFAOYSA-N 0 2 432.549 5.062 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)cc1C ZINC000101831298 557300438 /nfs/dbraw/zinc/30/04/38/557300438.db2.gz FTNQUCLHUFUQNA-UHFFFAOYSA-N 0 2 432.549 5.116 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1C ZINC000101832986 557301105 /nfs/dbraw/zinc/30/11/05/557301105.db2.gz JJGOPWWPQFSOTO-UHFFFAOYSA-N 0 2 432.549 5.198 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1 ZINC000101833101 557301142 /nfs/dbraw/zinc/30/11/42/557301142.db2.gz FRJFPUCBZWGHKK-UHFFFAOYSA-N 0 2 436.512 5.029 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1 ZINC000101832951 557301147 /nfs/dbraw/zinc/30/11/47/557301147.db2.gz BYZSDRPPZRCTMU-UHFFFAOYSA-N 0 2 432.549 5.198 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1C ZINC000101833108 557301159 /nfs/dbraw/zinc/30/11/59/557301159.db2.gz CQESJGWCTRSSCI-UHFFFAOYSA-N 0 2 436.512 5.029 50 0 IKAALN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000102707445 557367337 /nfs/dbraw/zinc/36/73/37/557367337.db2.gz SDKLWRWAVXGWGH-GMQQYTKMSA-N 0 2 448.522 5.453 50 0 IKAALN O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2cccc(F)c2)N1c1cccc(C(F)(F)F)c1 ZINC000000843895 557810928 /nfs/dbraw/zinc/81/09/28/557810928.db2.gz CSWOQINTUWSVGN-QFIPXVFZSA-N 0 2 437.396 5.984 50 0 IKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000000843892 557811048 /nfs/dbraw/zinc/81/10/48/557811048.db2.gz KECDZVAZPVJZQR-HSZRJFAPSA-N 0 2 449.432 5.854 50 0 IKAALN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)c1 ZINC000229953233 557834192 /nfs/dbraw/zinc/83/41/92/557834192.db2.gz VCKMBHWNGBOGEH-JIMJEQGWSA-N 0 2 434.495 5.199 50 0 IKAALN O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)cc(Br)c1O ZINC000001882676 562925214 /nfs/dbraw/zinc/92/52/14/562925214.db2.gz IACFWPGNIZWEIQ-UHFFFAOYSA-N 0 2 439.918 5.476 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccs2)cc1 ZINC000008595642 562953658 /nfs/dbraw/zinc/95/36/58/562953658.db2.gz JAXXKTOAKSWYNZ-JOCHJYFZSA-N 0 2 429.501 5.065 50 0 IKAALN O=C(Nc1ccccc1)Nc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000012541776 568744059 /nfs/dbraw/zinc/74/40/59/568744059.db2.gz WSUTWKQLUQGFQQ-UHFFFAOYSA-N 0 2 435.427 5.150 50 0 IKAALN Cc1cc2c([nH+]cn2C(C)C)c([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1C ZINC000001388515 568784764 /nfs/dbraw/zinc/78/47/64/568784764.db2.gz QFDJEQFZPCFOHR-UHFFFAOYSA-N 0 2 446.787 5.995 50 0 IKAALN COc1ccc(Cl)cc1NC(=O)c1sc(-n2[nH]c(C)c(CCC(C)C)c2=O)nc1C ZINC000015671522 568802613 /nfs/dbraw/zinc/80/26/13/568802613.db2.gz WDNKMYFPQRUZHA-UHFFFAOYSA-N 0 2 448.976 5.154 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CCC4CCCC4)cc3s2)cc1 ZINC000015729293 568813520 /nfs/dbraw/zinc/81/35/20/568813520.db2.gz NRODYUCLWAPYMR-UHFFFAOYSA-N 0 2 443.594 5.314 50 0 IKAALN CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000006110706 568828507 /nfs/dbraw/zinc/82/85/07/568828507.db2.gz VSMRZPLERYOSES-QGZVFWFLSA-N 0 2 432.549 5.688 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1 ZINC000006142855 568845618 /nfs/dbraw/zinc/84/56/18/568845618.db2.gz NDAIBZKJTFIGHO-UHFFFAOYSA-N 0 2 438.940 5.005 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)Nc1ccc(C)cc1C ZINC000015858748 568846732 /nfs/dbraw/zinc/84/67/32/568846732.db2.gz UTDYLCUPHRTZEP-UHFFFAOYSA-N 0 2 446.576 5.420 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)Nc1ccccc1C ZINC000015858752 568846952 /nfs/dbraw/zinc/84/69/52/568846952.db2.gz UWODVISOFHVBNN-UHFFFAOYSA-N 0 2 432.549 5.111 50 0 IKAALN Oc1c(Cl)cc(Cl)cc1C=NNc1cc(-c2ccccc2)nc(-c2ccccc2)n1 ZINC000252607838 568926171 /nfs/dbraw/zinc/92/61/71/568926171.db2.gz HFBORAZTENJUON-UHFFFAOYSA-N 0 2 435.314 6.269 50 0 IKAALN Oc1c(Cl)cc(Cl)cc1CN=Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1 ZINC000252607838 568926172 /nfs/dbraw/zinc/92/61/72/568926172.db2.gz HFBORAZTENJUON-UHFFFAOYSA-N 0 2 435.314 6.269 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2oc1C(=O)N1CCCC1 ZINC000065010429 569088145 /nfs/dbraw/zinc/08/81/45/569088145.db2.gz IUYBQOFNDZHTRM-UHFFFAOYSA-N 0 2 446.956 5.048 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2oc1C(=O)N1CCCC1 ZINC000065010454 569088166 /nfs/dbraw/zinc/08/81/66/569088166.db2.gz GWNILRGAMLOKLE-UHFFFAOYSA-N 0 2 440.565 5.012 50 0 IKAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)cc1C ZINC000065097990 569104385 /nfs/dbraw/zinc/10/43/85/569104385.db2.gz LDUZUDZISBMZBI-UHFFFAOYSA-N 0 2 445.953 5.536 50 0 IKAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098036 569104475 /nfs/dbraw/zinc/10/44/75/569104475.db2.gz KIJMRRBYAPSQTO-UHFFFAOYSA-N 0 2 449.916 5.367 50 0 IKAALN Cc1cccc(C)c1NS(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098046 569104509 /nfs/dbraw/zinc/10/45/09/569104509.db2.gz PODFGZGJCKEAFU-UHFFFAOYSA-N 0 2 429.498 5.022 50 0 IKAALN Cc1c(Cl)cccc1NS(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098073 569104570 /nfs/dbraw/zinc/10/45/70/569104570.db2.gz NZWRZWFFOCNFHK-UHFFFAOYSA-N 0 2 449.916 5.367 50 0 IKAALN Cc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1C ZINC000065098044 569104586 /nfs/dbraw/zinc/10/45/86/569104586.db2.gz FLAKLVKYBVWAMI-UHFFFAOYSA-N 0 2 429.498 5.022 50 0 IKAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1 ZINC000014224577 569158254 /nfs/dbraw/zinc/15/82/54/569158254.db2.gz ZUOOOCAAXQMDSB-UHFFFAOYSA-N 0 2 438.380 5.337 50 0 IKAALN CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000002222658 569204682 /nfs/dbraw/zinc/20/46/82/569204682.db2.gz HYMDEEBGUIDJFQ-UHFFFAOYSA-N 0 2 432.549 5.353 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000002272328 569217620 /nfs/dbraw/zinc/21/76/20/569217620.db2.gz WIPUHRFVFYHYTI-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000002280357 569262961 /nfs/dbraw/zinc/26/29/61/569262961.db2.gz RVTOCMQDMLAUGN-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(C)C)cc2)cc1C ZINC000002333919 569274049 /nfs/dbraw/zinc/27/40/49/569274049.db2.gz NTOYMYKTYMWFGK-UHFFFAOYSA-N 0 2 446.576 5.914 50 0 IKAALN Cc1cc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)nc(C)c2cc1C ZINC000002419547 569301800 /nfs/dbraw/zinc/30/18/00/569301800.db2.gz WMNPJVZUIIQJMZ-KRWDZBQOSA-N 0 2 427.483 5.140 50 0 IKAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000002425459 569302470 /nfs/dbraw/zinc/30/24/70/569302470.db2.gz HPQISOJWPPOKMD-UHFFFAOYSA-N 0 2 432.549 5.353 50 0 IKAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(C)C)cc2)cc1 ZINC000002434700 569303661 /nfs/dbraw/zinc/30/36/61/569303661.db2.gz AQQWKHHDTINHPG-UHFFFAOYSA-N 0 2 448.548 5.306 50 0 IKAALN Cc1ccccc1NC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349397 569313235 /nfs/dbraw/zinc/31/32/35/569313235.db2.gz OPYKNYQMUKOJLH-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN C[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645459 569374756 /nfs/dbraw/zinc/37/47/56/569374756.db2.gz JFXRPMPVIYHOFV-LIRRHRJNSA-N 0 2 441.984 5.069 50 0 IKAALN COC(=O)C[C@H](c1ccc(C)c(C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116067 569383409 /nfs/dbraw/zinc/38/34/09/569383409.db2.gz DLVNYBCESLTWRU-OAQYLSRUSA-N 0 2 444.483 5.183 50 0 biogenic IKAALN O=C(Nc1cc(Br)c(O)c(Br)c1)C1(c2ccccc2)CCCC1 ZINC000002512726 569407160 /nfs/dbraw/zinc/40/71/60/569407160.db2.gz ZOVDPHOVKIGJMA-UHFFFAOYSA-N 0 2 439.147 5.368 50 0 IKAALN FC(F)n1nccc1-c1nnc(Nc2ccn(Cc3c(Cl)cccc3Cl)n2)s1 ZINC000002731253 569419367 /nfs/dbraw/zinc/41/93/67/569419367.db2.gz VJOCGPWCPCGIDI-UHFFFAOYSA-N 0 2 442.282 5.092 50 0 IKAALN Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002805114 569422686 /nfs/dbraw/zinc/42/26/86/569422686.db2.gz AGSJAQNLJLSQEX-UHFFFAOYSA-N 0 2 443.878 5.021 50 0 IKAALN O=C(Nc1cc(S(=O)(=O)c2ccccc2)c(O)c2ccccc12)c1ccc(Cl)cc1 ZINC000003076009 569439868 /nfs/dbraw/zinc/43/98/68/569439868.db2.gz PRFWQKCXJMGHCC-UHFFFAOYSA-N 0 2 437.904 5.284 50 0 IKAALN Cc1cc(C)c(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)c1C ZINC000003267854 569443457 /nfs/dbraw/zinc/44/34/57/569443457.db2.gz JNARBTUXKFYEPF-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN COc1ccc(OC)c([C@@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccc(Cl)cc2)c1 ZINC000008694895 569470153 /nfs/dbraw/zinc/47/01/53/569470153.db2.gz MAXBKRXEBSSSCY-XMMPIXPASA-N 0 2 445.906 5.497 50 0 IKAALN CC(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000008836439 569478119 /nfs/dbraw/zinc/47/81/19/569478119.db2.gz RRTSBXCCYPTWJV-UHFFFAOYSA-N 0 2 436.512 5.437 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc(O)c3)C2)c(=O)o1 ZINC000008934340 569487920 /nfs/dbraw/zinc/48/79/20/569487920.db2.gz DHTNFOSFVFVYIG-IBGZPJMESA-N 0 2 447.434 5.736 50 0 IKAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)s1 ZINC000008961394 569491106 /nfs/dbraw/zinc/49/11/06/569491106.db2.gz IEVRZQKTLWWQGI-UHFFFAOYSA-N 0 2 434.926 5.123 50 0 IKAALN O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000009076504 569500297 /nfs/dbraw/zinc/50/02/97/569500297.db2.gz AIABABASIDSBTJ-JOCHJYFZSA-N 0 2 430.305 5.589 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000009144960 569507360 /nfs/dbraw/zinc/50/73/60/569507360.db2.gz WWOQDTHVANGOIR-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(F)cc2)cc1 ZINC000009374280 569527117 /nfs/dbraw/zinc/52/71/17/569527117.db2.gz KYPYZIUXAPIWOD-VWLOTQADSA-N 0 2 427.479 5.673 50 0 IKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(Cl)c1C ZINC000009645896 569556221 /nfs/dbraw/zinc/55/62/21/569556221.db2.gz FWTINFDOULEBTL-UHFFFAOYSA-N 0 2 435.954 5.354 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1 ZINC000009679225 569559703 /nfs/dbraw/zinc/55/97/03/569559703.db2.gz IVUFUJMCXXTDNG-XMMPIXPASA-N 0 2 441.462 5.142 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009679224 569559707 /nfs/dbraw/zinc/55/97/07/569559707.db2.gz IUGRTPYXTHQKBI-DEOSSOPVSA-N 0 2 441.462 5.142 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679135 569559726 /nfs/dbraw/zinc/55/97/26/569559726.db2.gz MRWGWXFLRPJZGN-HSZRJFAPSA-N 0 2 434.326 6.442 50 0 IKAALN COc1cccc([C@@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)c1 ZINC000009679133 569559730 /nfs/dbraw/zinc/55/97/30/569559730.db2.gz KCJCWNAADMSRTI-XMMPIXPASA-N 0 2 429.907 5.797 50 0 IKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679127 569559753 /nfs/dbraw/zinc/55/97/53/569559753.db2.gz FHNLYKWOWYHPGB-XMMPIXPASA-N 0 2 429.907 5.797 50 0 IKAALN COc1ccccc1[C@H]1c2c([nH]nc2-c2ccc(C)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000009678998 569559770 /nfs/dbraw/zinc/55/97/70/569559770.db2.gz IBAJMGGJOCFEFC-DEOSSOPVSA-N 0 2 429.907 5.797 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(F)cc2)cc1 ZINC000009679574 569559893 /nfs/dbraw/zinc/55/98/93/569559893.db2.gz BWKNJTTYDQAHRI-JOCHJYFZSA-N 0 2 447.491 5.204 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(CC)cc2)cc1 ZINC000009679524 569559973 /nfs/dbraw/zinc/55/99/73/569559973.db2.gz BSFFJRYVMFNPJD-DEOSSOPVSA-N 0 2 441.487 5.159 50 0 IKAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000012414318 522438939 /nfs/dbraw/zinc/43/89/39/522438939.db2.gz QQRLQZXZRPHZRQ-UHFFFAOYSA-N 0 2 429.563 5.434 50 0 IKAALN Cc1ccccc1NC(=O)Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000012526307 525242591 /nfs/dbraw/zinc/24/25/91/525242591.db2.gz IPGHBKKMUSGAHC-UHFFFAOYSA-N 0 2 449.359 5.284 50 0 IKAALN Cc1ccsc1-c1nc(=O)c2sc3nc(C(F)(F)F)cc(-c4cccs4)c3c2[nH]1 ZINC000020608440 525811998 /nfs/dbraw/zinc/81/19/98/525811998.db2.gz TVZIXIOOBWOHKY-UHFFFAOYSA-N 0 2 449.504 6.317 50 0 IKAALN O=S(=O)(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccc2ccccc2c1 ZINC000000649385 555522208 /nfs/dbraw/zinc/52/22/08/555522208.db2.gz XYBILMJGISFSRB-UHFFFAOYSA-N 0 2 432.332 5.192 50 0 IKAALN O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2ccccc2F)N1c1cccc(C(F)(F)F)c1 ZINC000000651584 555522939 /nfs/dbraw/zinc/52/29/39/555522939.db2.gz AIZYGQDMMSJHBF-JOCHJYFZSA-N 0 2 437.396 5.984 50 0 IKAALN COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1cc(C)c(Cl)cc1C ZINC000001027843 555604727 /nfs/dbraw/zinc/60/47/27/555604727.db2.gz MSSPSKRXMUTDMJ-UHFFFAOYSA-N 0 2 441.983 5.334 50 0 IKAALN COC(=O)c1ccc(CSc2ccccc2NC(=S)Nc2cccc(SC)c2)o1 ZINC000001048546 555611750 /nfs/dbraw/zinc/61/17/50/555611750.db2.gz ABIFLJSKXNDKFA-UHFFFAOYSA-N 0 2 444.603 5.889 50 0 IKAALN O=C(Nc1ccc(Cl)cc1)c1ccc(F)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000001138682 555648469 /nfs/dbraw/zinc/64/84/69/555648469.db2.gz YMWGTYFBXGFOCL-UHFFFAOYSA-N 0 2 439.295 5.186 50 0 IKAALN CCCCOc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000002259112 555763150 /nfs/dbraw/zinc/76/31/50/555763150.db2.gz INBZXUNQQAXRJG-UHFFFAOYSA-N 0 2 448.548 5.353 50 0 IKAALN COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1ccccc1SC ZINC000002856059 555841718 /nfs/dbraw/zinc/84/17/18/555841718.db2.gz NGFIPIPZKORELO-UHFFFAOYSA-N 0 2 428.604 5.656 50 0 IKAALN Cc1cccc(NC(=O)c2ccc(OC(=S)Nc3cccc4ccccc43)cc2)c1C ZINC000003087771 555885143 /nfs/dbraw/zinc/88/51/43/555885143.db2.gz MDZGHNFYBJWEHS-UHFFFAOYSA-N 0 2 426.541 6.485 50 0 IKAALN S=C(Nc1ccccc1Cl)SCCSC(=S)Nc1ccccc1Cl ZINC000003131829 555890514 /nfs/dbraw/zinc/89/05/14/555890514.db2.gz ZQQVWLXJIDKDQM-UHFFFAOYSA-N 0 2 433.476 6.554 50 0 IKAALN CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc31)c1ccccc21 ZINC000003656728 555944233 /nfs/dbraw/zinc/94/42/33/555944233.db2.gz HDGVHHJUSPYYIA-UHFFFAOYSA-N 0 2 430.485 5.446 50 0 IKAALN COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccc3cccnc31)c1ccccc21 ZINC000003656733 555944508 /nfs/dbraw/zinc/94/45/08/555944508.db2.gz SFFSJCSJHCDBIO-UHFFFAOYSA-N 0 2 446.484 5.030 50 0 IKAALN COc1ccc(S(=O)(=O)Nc2cc3oc4ccccc4c3cc2OC)c2ccccc12 ZINC000008781161 556214620 /nfs/dbraw/zinc/21/46/20/556214620.db2.gz FXLKBAAPLLJLMH-UHFFFAOYSA-N 0 2 433.485 5.557 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2cccs2)cc1 ZINC000009679594 556306205 /nfs/dbraw/zinc/30/62/05/556306205.db2.gz BCWAAQWPHPENFX-HXUWFJFHSA-N 0 2 435.530 5.126 50 0 IKAALN COc1ccc([C@H]2CC(=O)c3cnc(Nc4nc(C)c5cc(C)c(C)cc5n4)nc3C2)cc1 ZINC000010075695 556325092 /nfs/dbraw/zinc/32/50/92/556325092.db2.gz LIZJOTZZOXFTGC-GOSISDBHSA-N 0 2 439.519 5.010 50 0 IKAALN Cc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000013150282 556492232 /nfs/dbraw/zinc/49/22/32/556492232.db2.gz KPIRQESYHGTCTM-UHFFFAOYSA-N 0 2 441.965 5.544 50 0 IKAALN Cc1cccc(NC(=S)Oc2cccc(C(=O)Nc3ccc4ccccc4c3)c2)c1C ZINC000003088261 556519576 /nfs/dbraw/zinc/51/95/76/556519576.db2.gz XZNYYGFMADWMED-UHFFFAOYSA-N 0 2 426.541 6.485 50 0 IKAALN O=c1nc2sc3c(c2c2[nH]c(COc4ccccc4-c4ccccc4)nn21)CCCC3 ZINC000016684553 556625172 /nfs/dbraw/zinc/62/51/72/556625172.db2.gz QCPXOBXWXGXJCX-UHFFFAOYSA-N 0 2 428.517 5.169 50 0 IKAALN CSc1nc2ccc3nc(Nc4nc5c(ccc(Cl)c5C)s4)sc3c2s1 ZINC000062007438 556765717 /nfs/dbraw/zinc/76/57/17/556765717.db2.gz OWDPICPPVXKFCC-UHFFFAOYSA-N 0 2 435.024 6.943 50 0 IKAALN O=S(=O)(Nc1cccc(Br)c1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004543 556831733 /nfs/dbraw/zinc/83/17/33/556831733.db2.gz JXEFLDUEVAUEGH-UHFFFAOYSA-N 0 2 439.356 5.234 50 0 IKAALN COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCCC4)o3)s2)cc1Cl ZINC000065004821 556831938 /nfs/dbraw/zinc/83/19/38/556831938.db2.gz YJXBFRBZIWFPHQ-UHFFFAOYSA-N 0 2 438.958 5.524 50 0 IKAALN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(-c2cnc(C3CCCC3)o2)s1 ZINC000065004817 556831949 /nfs/dbraw/zinc/83/19/49/556831949.db2.gz WXNXMYPUCZSRRT-UHFFFAOYSA-N 0 2 426.922 5.654 50 0 IKAALN CCc1cc2c([nH]c(=S)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c2=O)s1 ZINC000019641632 556837745 /nfs/dbraw/zinc/83/77/45/556837745.db2.gz RXSUGBNTFRIZGX-UHFFFAOYSA-N 0 2 444.585 5.584 50 0 IKAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O2 ZINC000409415510 557146716 /nfs/dbraw/zinc/14/67/16/557146716.db2.gz MUACLNYDJVTGNH-AWEZNQCLSA-N 0 2 432.781 5.135 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000024985330 557186109 /nfs/dbraw/zinc/18/61/09/557186109.db2.gz OCKOUYPAEQLKKV-UHFFFAOYSA-N 0 2 445.928 5.374 50 0 IKAALN Cc1oc(=O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(O)c1Br ZINC000096319399 557199420 /nfs/dbraw/zinc/19/94/20/557199420.db2.gz QYLXYUPDKBPVFL-QGZVFWFLSA-N 0 2 442.334 5.774 50 0 IKAALN Cc1cc(C2C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)n(-c2ccccc2)n1 ZINC000100920372 557202159 /nfs/dbraw/zinc/20/21/59/557202159.db2.gz WMQGTLLZAVISHU-UHFFFAOYSA-N 0 2 447.951 5.824 50 0 IKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)n(-c2ccccc2)n1 ZINC000100920372 557202163 /nfs/dbraw/zinc/20/21/63/557202163.db2.gz WMQGTLLZAVISHU-UHFFFAOYSA-N 0 2 447.951 5.824 50 0 IKAALN CCCCn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c(O)[nH]c1=S ZINC000101495167 557289020 /nfs/dbraw/zinc/28/90/20/557289020.db2.gz KMCJCCUZYAJROK-IBGZPJMESA-N 0 2 437.590 5.769 50 0 IKAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c(=O)[nH]c1=S ZINC000101495167 557289023 /nfs/dbraw/zinc/28/90/23/557289023.db2.gz KMCJCCUZYAJROK-IBGZPJMESA-N 0 2 437.590 5.769 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F ZINC000101501792 557289839 /nfs/dbraw/zinc/28/98/39/557289839.db2.gz GASBOMJYHXFNPC-UHFFFAOYSA-N 0 2 436.512 5.029 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)c(Cl)c1 ZINC000101505501 557290129 /nfs/dbraw/zinc/29/01/29/557290129.db2.gz ZETHGTIWAUECEM-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@H]3C2=O)cc1 ZINC000102707412 557367185 /nfs/dbraw/zinc/36/71/85/557367185.db2.gz CKHWGQAGHQQPTC-UODIDJSMSA-N 0 2 434.495 5.199 50 0 IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000102707411 557367325 /nfs/dbraw/zinc/36/73/25/557367325.db2.gz CKHWGQAGHQQPTC-KKUQBAQOSA-N 0 2 434.495 5.199 50 0 IKAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)[C@H]1C ZINC000104791273 557461934 /nfs/dbraw/zinc/46/19/34/557461934.db2.gz QLDOTHZPOOJCTO-WWMYMODYSA-N 0 2 439.625 5.504 50 0 IKAALN O=C1c2[nH]nc(-c3ccccc3)c2[C@@H](c2cccc(F)c2)N1c1cccc(C(F)(F)F)c1 ZINC000000843896 557810989 /nfs/dbraw/zinc/81/09/89/557810989.db2.gz CSWOQINTUWSVGN-JOCHJYFZSA-N 0 2 437.396 5.984 50 0 IKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000000843891 557811024 /nfs/dbraw/zinc/81/10/24/557811024.db2.gz KECDZVAZPVJZQR-QHCPKHFHSA-N 0 2 449.432 5.854 50 0 IKAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)no1 ZINC000000853367 557831055 /nfs/dbraw/zinc/83/10/55/557831055.db2.gz QVBCMZPRRJGLAJ-UHFFFAOYSA-N 0 2 446.941 5.304 50 0 IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000229955201 557834202 /nfs/dbraw/zinc/83/42/02/557834202.db2.gz CKHWGQAGHQQPTC-JIMJEQGWSA-N 0 2 434.495 5.199 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccs2)cc1 ZINC000008595643 562953649 /nfs/dbraw/zinc/95/36/49/562953649.db2.gz JAXXKTOAKSWYNZ-QFIPXVFZSA-N 0 2 429.501 5.065 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(CC)c1 ZINC000008605381 562956694 /nfs/dbraw/zinc/95/66/94/562956694.db2.gz BKLBOFBZRGVAHI-UHFFFAOYSA-N 0 2 429.563 5.263 50 0 IKAALN COc1cc([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O ZINC000009761282 562976616 /nfs/dbraw/zinc/97/66/16/562976616.db2.gz PZYKPTSLCKKASA-HSZRJFAPSA-N 0 2 431.879 5.194 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(O)cc3)C2)c(=O)o1 ZINC000001278212 568775976 /nfs/dbraw/zinc/77/59/76/568775976.db2.gz ITBOLXSQGKMINB-IBGZPJMESA-N 0 2 447.434 5.736 50 0 IKAALN Cc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001388558 568784671 /nfs/dbraw/zinc/78/46/71/568784671.db2.gz FVBRMFMJFIDINY-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001388558 568784673 /nfs/dbraw/zinc/78/46/73/568784673.db2.gz FVBRMFMJFIDINY-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN O=C(Nc1ccccc1F)c1ccc(OC(=S)Nc2cccc(Br)c2)cc1 ZINC000001421634 568793166 /nfs/dbraw/zinc/79/31/66/568793166.db2.gz IUCHHHNXTMEGMB-UHFFFAOYSA-N 0 2 445.313 5.616 50 0 IKAALN O=C(Nc1ccc(Br)cc1)c1cccc(OC(=S)Nc2ccccc2)c1 ZINC000001421517 568793197 /nfs/dbraw/zinc/79/31/97/568793197.db2.gz IDVURJJCJGSICG-UHFFFAOYSA-N 0 2 427.323 5.477 50 0 IKAALN CC[C@@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000006110712 568828517 /nfs/dbraw/zinc/82/85/17/568828517.db2.gz KGQSZPRCNOTKJV-GOSISDBHSA-N 0 2 446.576 5.996 50 0 IKAALN O=C(Nc1nc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2s1)c1ccccc1 ZINC000015870180 568851558 /nfs/dbraw/zinc/85/15/58/568851558.db2.gz LBJCLDDJTUTHFX-UHFFFAOYSA-N 0 2 449.966 5.064 50 0 IKAALN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001606578 568876174 /nfs/dbraw/zinc/87/61/74/568876174.db2.gz HSJJJXWXNJGTJI-UHFFFAOYSA-N 0 2 439.918 5.476 50 0 IKAALN CC1CC[NH+](c2ccc(Nc3c(C(=O)[O-])cnc4c3cccc4C(F)(F)F)cc2)CC1 ZINC000054219905 568926997 /nfs/dbraw/zinc/92/69/97/568926997.db2.gz SZVSXDMZDKCFHK-UHFFFAOYSA-N 0 2 429.442 5.932 50 0 IKAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004231 569086982 /nfs/dbraw/zinc/08/69/82/569086982.db2.gz IVOVHTUEWUJKPD-UHFFFAOYSA-N 0 2 428.457 5.490 50 0 IKAALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004461 569087034 /nfs/dbraw/zinc/08/70/34/569087034.db2.gz HLCMOMCVESMCQS-UHFFFAOYSA-N 0 2 428.457 5.490 50 0 IKAALN O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cnc(C3CCC3)o2)s1 ZINC000065004502 569087184 /nfs/dbraw/zinc/08/71/84/569087184.db2.gz LHVJUALQAZGPOX-UHFFFAOYSA-N 0 2 444.456 5.370 50 0 IKAALN Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c1 ZINC000065098091 569104513 /nfs/dbraw/zinc/10/45/13/569104513.db2.gz JRMOQZDSINSOSI-UHFFFAOYSA-N 0 2 429.498 5.022 50 0 IKAALN Cc1cc(C(F)(F)F)nc2sc3c([nH]c(-c4cc(Br)cs4)nc3=O)c21 ZINC000036611412 569123491 /nfs/dbraw/zinc/12/34/91/569123491.db2.gz QFGPNXOADSMMMX-UHFFFAOYSA-N 0 2 446.273 5.763 50 0 IKAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O)N1CCc2ccccc2C1 ZINC000001165523 569176820 /nfs/dbraw/zinc/17/68/20/569176820.db2.gz YEQKYDYVXAAMDJ-UHFFFAOYSA-N 0 2 445.588 5.148 50 0 IKAALN O=C(c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O)N1CCc2ccccc21 ZINC000001148748 569176866 /nfs/dbraw/zinc/17/68/66/569176866.db2.gz CSMBZBVHMCYHRN-UHFFFAOYSA-N 0 2 431.561 5.152 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ncccc32)cc1 ZINC000002268118 569216258 /nfs/dbraw/zinc/21/62/58/569216258.db2.gz ZOVRFYHQTKAJRA-UHFFFAOYSA-N 0 2 441.516 5.031 50 0 IKAALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c1 ZINC000253410294 569265761 /nfs/dbraw/zinc/26/57/61/569265761.db2.gz NEAQKEYQXPADDA-KRWDZBQOSA-N 0 2 448.858 5.269 50 0 biogenic IKAALN CC(C)[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253411713 569265875 /nfs/dbraw/zinc/26/58/75/569265875.db2.gz OZQOUHYYOATZQA-GOSISDBHSA-N 0 2 435.520 5.013 50 0 biogenic IKAALN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@H]3C2=O)c1 ZINC000239425725 569268912 /nfs/dbraw/zinc/26/89/12/569268912.db2.gz VCKMBHWNGBOGEH-TWJOJJKGSA-N 0 2 434.495 5.199 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(C)C)cc2)c1 ZINC000002407755 569300372 /nfs/dbraw/zinc/30/03/72/569300372.db2.gz PPCCUDAEMBTQSI-UHFFFAOYSA-N 0 2 446.576 5.914 50 0 IKAALN CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000002414492 569301246 /nfs/dbraw/zinc/30/12/46/569301246.db2.gz UMZODFSNKMJDSV-UHFFFAOYSA-N 0 2 432.549 5.353 50 0 IKAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000002426094 569302473 /nfs/dbraw/zinc/30/24/73/569302473.db2.gz VPGHOXPAUPNKHU-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN CCOc1cc2[nH]c(=S)n(CCCN(CC)c3cccc(C)c3)c(=O)c2cc1OCC ZINC000003010294 569435313 /nfs/dbraw/zinc/43/53/13/569435313.db2.gz JFTANFYGIXNMTH-UHFFFAOYSA-N 0 2 441.597 5.082 50 0 IKAALN CCCCCCc1cc2c(cc1O)oc(C(F)(F)F)c(-c1nc3ccccc3n1C)c2=O ZINC000008738360 569472745 /nfs/dbraw/zinc/47/27/45/569472745.db2.gz HNOXNYKJKWUPSA-UHFFFAOYSA-N 0 2 444.453 6.194 50 0 biogenic IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)cc(Cl)c2)cc1 ZINC000008951402 569489836 /nfs/dbraw/zinc/48/98/36/569489836.db2.gz ADHBDIDXBZHQCL-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C(C)C)cc2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000008987782 569494907 /nfs/dbraw/zinc/49/49/07/569494907.db2.gz MWGXYWRSIGPNMJ-AREMUKBSSA-N 0 2 425.507 6.397 50 0 IKAALN Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C(C)C)cc2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000008987783 569494917 /nfs/dbraw/zinc/49/49/17/569494917.db2.gz MWGXYWRSIGPNMJ-SANMLTNESA-N 0 2 425.507 6.397 50 0 IKAALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000009356871 569525532 /nfs/dbraw/zinc/52/55/32/569525532.db2.gz RWRMEGDXKXIYGJ-JOCHJYFZSA-N 0 2 448.295 5.728 50 0 IKAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cc(C)ccc4C)cs3)cc2)no1 ZINC000009435149 569534737 /nfs/dbraw/zinc/53/47/37/569534737.db2.gz JXCRCWOQRDTGHE-UHFFFAOYSA-N 0 2 440.550 5.268 50 0 IKAALN CCCCn1nc(NS(=O)(=O)c2ccc(Cl)cc2)c2cc3cccc(C)c3nc21 ZINC000009487633 569539768 /nfs/dbraw/zinc/53/97/68/569539768.db2.gz VBZANLSJDJGBAK-UHFFFAOYSA-N 0 2 428.945 5.147 50 0 IKAALN O=c1nc(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)[nH]c2ccsc21 ZINC000009503927 569541777 /nfs/dbraw/zinc/54/17/77/569541777.db2.gz UQQDEMCHCFIONF-UHFFFAOYSA-N 0 2 443.985 5.304 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccccc2F)cc1 ZINC000009679226 569559766 /nfs/dbraw/zinc/55/97/66/569559766.db2.gz IVUFUJMCXXTDNG-DEOSSOPVSA-N 0 2 441.462 5.142 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2)cc1 ZINC000009679159 569559786 /nfs/dbraw/zinc/55/97/86/569559786.db2.gz XIIJYTCJAOJPJO-HSZRJFAPSA-N 0 2 444.332 5.897 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000009679195 569559802 /nfs/dbraw/zinc/55/98/02/569559802.db2.gz LJXLKVHMOQCMFP-JOCHJYFZSA-N 0 2 445.320 5.292 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000009679130 569559817 /nfs/dbraw/zinc/55/98/17/569559817.db2.gz XDLLXGCKNKFQLR-HSZRJFAPSA-N 0 2 434.326 6.442 50 0 IKAALN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009742 569576985 /nfs/dbraw/zinc/57/69/85/569576985.db2.gz BZPLHUOWVSNWPN-UHFFFAOYSA-N 0 2 427.334 5.108 50 0 IKAALN O=C(C[C@H]1SC(Cc2nc3ccccc3s2)=NC1=O)Nc1ccc2ccccc2c1 ZINC000010275405 569580346 /nfs/dbraw/zinc/58/03/46/569580346.db2.gz RSAJSGRVOBZJJS-LJQANCHMSA-N 0 2 431.542 5.061 50 0 IKAALN CCCCOc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000012284891 520871411 /nfs/dbraw/zinc/87/14/11/520871411.db2.gz GMLQUBQOJHOHAA-UHFFFAOYSA-N 0 2 443.135 5.348 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)c(C)c1 ZINC000012414871 521619622 /nfs/dbraw/zinc/61/96/22/521619622.db2.gz GUGSOLVAIWBQOO-UHFFFAOYSA-N 0 2 429.563 5.318 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(C)c1C ZINC000012414875 521620197 /nfs/dbraw/zinc/62/01/97/521620197.db2.gz OLLDXPRQXAQRKW-UHFFFAOYSA-N 0 2 429.563 5.318 50 0 IKAALN COc1ccc(/C=C2\C[N@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000012584004 523418774 /nfs/dbraw/zinc/41/87/74/523418774.db2.gz RJGLUKJDMCEBLR-RCCKNPSSSA-N 0 2 436.511 5.498 50 0 IKAALN COc1ccc(/C=C2\C[N@@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000012584004 523418783 /nfs/dbraw/zinc/41/87/83/523418783.db2.gz RJGLUKJDMCEBLR-RCCKNPSSSA-N 0 2 436.511 5.498 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2cccnc2)cc1 ZINC000021367364 524929193 /nfs/dbraw/zinc/92/91/93/524929193.db2.gz VGLBSVJQNNHFNH-QFIPXVFZSA-N 0 2 445.320 5.292 50 0 IKAALN Cc1ccc(-c2csc(CC3=NC(=O)[C@@H](CC(=O)Nc4ccccc4C)S3)n2)cc1 ZINC000012793424 525779888 /nfs/dbraw/zinc/77/98/88/525779888.db2.gz OHJNFCSTBRNYDS-LJQANCHMSA-N 0 2 435.574 5.039 50 0 IKAALN O=C1C[C@@H](c2cccs2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000017945779 527024046 /nfs/dbraw/zinc/02/40/46/527024046.db2.gz UWDOKHQLXRZYTL-KRWDZBQOSA-N 0 2 449.539 5.805 50 0 IKAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1cccc(Cl)c1 ZINC000015862072 527299926 /nfs/dbraw/zinc/29/99/26/527299926.db2.gz QWRSMTMQWHCFFK-UHFFFAOYSA-N 0 2 443.937 5.003 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1C ZINC000015858777 527568492 /nfs/dbraw/zinc/56/84/92/527568492.db2.gz MLMKVAJVVLWKCR-UHFFFAOYSA-N 0 2 446.576 5.506 50 0 IKAALN Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000000678357 555536103 /nfs/dbraw/zinc/53/61/03/555536103.db2.gz GCWTUFJNQKYKFO-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN FC(F)(F)c1n[nH]c(SCc2csc(COc3cc(Cl)cc(Cl)c3)n2)n1 ZINC000001047410 555611578 /nfs/dbraw/zinc/61/15/78/555611578.db2.gz CMXQGZGZBQPRQX-UHFFFAOYSA-N 0 2 441.287 5.458 50 0 IKAALN CCOc1ccc2nc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)sc2c1 ZINC000002849261 555838691 /nfs/dbraw/zinc/83/86/91/555838691.db2.gz PZWNHMFQOZECCY-UHFFFAOYSA-N 0 2 437.757 5.456 50 0 IKAALN O=C(Nc1cccc2ccccc21)c1cccc(OC(=S)Nc2ccc3ccccc3c2)c1 ZINC000003079491 555884747 /nfs/dbraw/zinc/88/47/47/555884747.db2.gz KPOBOOBCSRAYNN-UHFFFAOYSA-N 0 2 448.547 7.021 50 0 IKAALN Cc1ccc(NC(=O)c2cccc(OC(=S)Nc3cccc4ccccc43)c2)cc1C ZINC000003087767 555885124 /nfs/dbraw/zinc/88/51/24/555885124.db2.gz FDPXLEKNMPRAGW-UHFFFAOYSA-N 0 2 426.541 6.485 50 0 IKAALN Cc1cc(C(F)F)nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 ZINC000002731207 556134558 /nfs/dbraw/zinc/13/45/58/556134558.db2.gz VLXRVQJFPKQIJM-GFCCVEGCSA-N 0 2 449.918 5.232 50 0 IKAALN CCCc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc23)c1C(=O)OCC ZINC000008439189 556175200 /nfs/dbraw/zinc/17/52/00/556175200.db2.gz OKBBOLKAUZKJFF-UHFFFAOYSA-N 0 2 443.546 5.578 50 0 IKAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3ccc(Cl)cc3)CC4=O)nc(C)c2c1 ZINC000009346050 556283738 /nfs/dbraw/zinc/28/37/38/556283738.db2.gz FDNRPWJYAYXGRV-QGZVFWFLSA-N 0 2 443.938 5.600 50 0 IKAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 ZINC000016099544 556582971 /nfs/dbraw/zinc/58/29/71/556582971.db2.gz WKVIYFLISHEEKB-UHFFFAOYSA-N 0 2 440.546 5.090 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)c1 ZINC000016956479 556650417 /nfs/dbraw/zinc/65/04/17/556650417.db2.gz IJPRBBKZKHPKOP-UHFFFAOYSA-N 0 2 438.940 5.005 50 0 IKAALN CCCCCCOc1ccc(NC(=O)c2c(O)c3ccccc3n(CCCC)c2=O)cc1 ZINC000100708207 556655662 /nfs/dbraw/zinc/65/56/62/556655662.db2.gz OHQDOIIPACICAH-UHFFFAOYSA-N 0 2 436.552 5.719 50 0 IKAALN O=C1C[C@H](c2cccs2)Cc2nc(Nc3nc4ccccc4c(-c4ccccc4)n3)ncc21 ZINC000018066388 556682770 /nfs/dbraw/zinc/68/27/70/556682770.db2.gz UWDOKHQLXRZYTL-QGZVFWFLSA-N 0 2 449.539 5.805 50 0 IKAALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccccc1OCc1ccccc1Cl ZINC000001175013 556691067 /nfs/dbraw/zinc/69/10/67/556691067.db2.gz JXEMWYVBDYRLFO-UYRXBGFRSA-N 0 2 448.862 5.131 50 0 IKAALN Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c(C)c1C ZINC000004618195 556726108 /nfs/dbraw/zinc/72/61/08/556726108.db2.gz RATCLBNXKFANQH-UHFFFAOYSA-N 0 2 427.614 5.151 50 0 IKAALN CSc1nc2ccc3nc(Nc4nc5c(cccc5C(C)C)s4)sc3c2s1 ZINC000062017514 556765886 /nfs/dbraw/zinc/76/58/86/556765886.db2.gz MYWPXQUMEGRDHQ-UHFFFAOYSA-N 0 2 428.633 7.105 50 0 IKAALN COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc2c1CC[C@H](C)C2 ZINC000019643120 556838176 /nfs/dbraw/zinc/83/81/76/556838176.db2.gz QDENIHUSCMRESY-QMMMGPOBSA-N 0 2 445.393 5.481 50 0 IKAALN CCCn1c(CCc2ccc(NS(=O)(=O)c3cccs3)cc2)nc2ccccc21 ZINC000033120980 556862739 /nfs/dbraw/zinc/86/27/39/556862739.db2.gz YPUJUNYHLAZPRK-UHFFFAOYSA-N 0 2 425.579 5.094 50 0 IKAALN CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000045992770 557018464 /nfs/dbraw/zinc/01/84/64/557018464.db2.gz VORLCBZNUVOFJQ-UHFFFAOYSA-N 0 2 439.917 5.185 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)c(Cl)c1 ZINC000045992782 557018527 /nfs/dbraw/zinc/01/85/27/557018527.db2.gz WGONJGHSSMIHGG-UHFFFAOYSA-N 0 2 449.981 5.663 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Cl)c2)cc1C ZINC000017206388 557038468 /nfs/dbraw/zinc/03/84/68/557038468.db2.gz ACRTZBOSNGKZAN-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000017206965 557038546 /nfs/dbraw/zinc/03/85/46/557038546.db2.gz KVAWRQCNKOCICQ-UHFFFAOYSA-N 0 2 444.438 5.193 50 0 IKAALN CCOc1ccccc1NS(=O)(=O)c1c(C)sc(C)c1-c1cc(C(F)(F)F)on1 ZINC000033299383 557077891 /nfs/dbraw/zinc/07/78/91/557077891.db2.gz BVPHTIZHNLOFCI-UHFFFAOYSA-N 0 2 446.472 5.238 50 0 IKAALN O=c1nc(C[N@@H+]2CCC[C@H]2c2cccs2)[n-]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000023937077 557127006 /nfs/dbraw/zinc/12/70/06/557127006.db2.gz AXLGYLOCVHXZTQ-INIZCTEOSA-N 0 2 427.982 5.704 50 0 IKAALN O=c1nc(C[N@H+]2CCC[C@H]2c2cccs2)[n-]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000023937077 557127011 /nfs/dbraw/zinc/12/70/11/557127011.db2.gz AXLGYLOCVHXZTQ-INIZCTEOSA-N 0 2 427.982 5.704 50 0 IKAALN Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1Cl ZINC000011427151 557146757 /nfs/dbraw/zinc/14/67/57/557146757.db2.gz LANLVZALXLLXSI-UHFFFAOYSA-N 0 2 449.963 5.516 50 0 IKAALN Cc1cc(C)c(C(=O)CSc2nnc(-c3cc(Cl)sc3Cl)c(=O)[nH]2)cc1C ZINC000024747132 557161681 /nfs/dbraw/zinc/16/16/81/557161681.db2.gz VICXRMXINAIUDT-UHFFFAOYSA-N 0 2 440.377 5.513 50 0 IKAALN O=C(CSc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)c1ccc(Cl)cc1 ZINC000024747891 557161692 /nfs/dbraw/zinc/16/16/92/557161692.db2.gz MFFPLJYFADPIAT-UHFFFAOYSA-N 0 2 432.741 5.241 50 0 IKAALN COc1ccc(-c2csc(N3N=C(C)C(c4cc(C)nn4-c4ccccc4)C3=O)n2)cc1 ZINC000100334466 557257999 /nfs/dbraw/zinc/25/79/99/557257999.db2.gz SOKCRQRLDCKMKU-UHFFFAOYSA-N 0 2 443.532 5.180 50 0 IKAALN COc1ccc(-c2csc(-n3[nH]c(C)c(-c4cc(C)nn4-c4ccccc4)c3=O)n2)cc1 ZINC000100334466 557258002 /nfs/dbraw/zinc/25/80/02/557258002.db2.gz SOKCRQRLDCKMKU-UHFFFAOYSA-N 0 2 443.532 5.180 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(F)cc1 ZINC000101501790 557289757 /nfs/dbraw/zinc/28/97/57/557289757.db2.gz KQRDIRWEQSXMOG-UHFFFAOYSA-N 0 2 436.512 5.029 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)c(C)c1 ZINC000101501558 557289781 /nfs/dbraw/zinc/28/97/81/557289781.db2.gz WQBBPZIRKBWTBL-UHFFFAOYSA-N 0 2 432.549 5.198 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1C ZINC000101501596 557289858 /nfs/dbraw/zinc/28/98/58/557289858.db2.gz JKWSSBJNYNTSPN-UHFFFAOYSA-N 0 2 432.549 5.198 50 0 IKAALN CCc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000101831252 557300477 /nfs/dbraw/zinc/30/04/77/557300477.db2.gz KJJBDQSHHGCGSI-UHFFFAOYSA-N 0 2 432.549 5.062 50 0 IKAALN Cc1nc(N2N=C(C)C(Cc3ccc(Cl)cc3)C2=O)sc1C(=O)Nc1ccccc1 ZINC000101832517 557300795 /nfs/dbraw/zinc/30/07/95/557300795.db2.gz ROHSIHCQXJSSBR-UHFFFAOYSA-N 0 2 438.940 5.148 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(Cl)cc3)c2=O)sc1C(=O)Nc1ccccc1 ZINC000101832517 557300800 /nfs/dbraw/zinc/30/08/00/557300800.db2.gz ROHSIHCQXJSSBR-UHFFFAOYSA-N 0 2 438.940 5.148 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1ccc(Cl)cc1 ZINC000101832863 557300890 /nfs/dbraw/zinc/30/08/90/557300890.db2.gz BNRUJWONQRYDMQ-UHFFFAOYSA-N 0 2 438.940 5.235 50 0 IKAALN Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@H]3C2=O)c1 ZINC000102706572 557366403 /nfs/dbraw/zinc/36/64/03/557366403.db2.gz VCKMBHWNGBOGEH-UODIDJSMSA-N 0 2 434.495 5.199 50 0 IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1C ZINC000102706632 557366819 /nfs/dbraw/zinc/36/68/19/557366819.db2.gz DJOYRLBCLJOQFF-GMQQYTKMSA-N 0 2 448.522 5.508 50 0 IKAALN O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc32)O1 ZINC000524731779 557370122 /nfs/dbraw/zinc/37/01/22/557370122.db2.gz KILAVLQXCNZKAJ-ZDUSSCGKSA-N 0 2 438.357 5.024 50 0 biogenic IKAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1c(C)cc(Cl)cc1C(C)C ZINC000002260702 562926645 /nfs/dbraw/zinc/92/66/45/562926645.db2.gz YNLQBLLKNVJCCJ-GHTZIAJQSA-N 0 2 435.973 5.148 50 0 IKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccs2)cc1 ZINC000008590753 562951843 /nfs/dbraw/zinc/95/18/43/562951843.db2.gz HHXYDRXUGUMNEW-HSZRJFAPSA-N 0 2 431.517 5.295 50 0 aggregator IKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccs2)cc1 ZINC000008590755 562951863 /nfs/dbraw/zinc/95/18/63/562951863.db2.gz HHXYDRXUGUMNEW-QHCPKHFHSA-N 0 2 431.517 5.295 50 0 aggregator IKAALN O=S(=O)(Nc1cccc2cccnc21)c1c(Cl)cc(Br)cc1Cl ZINC000018996222 568631121 /nfs/dbraw/zinc/63/11/21/568631121.db2.gz GGXKRGLGDPULKM-UHFFFAOYSA-N 0 2 432.126 5.105 50 0 IKAALN CCOC(=O)c1oc2ccc(-c3c(=O)c4ccc(O)cc4oc3C(F)(F)F)cc2c1C ZINC000000939008 568639158 /nfs/dbraw/zinc/63/91/58/568639158.db2.gz ZPKVZXVFFFQXOU-UHFFFAOYSA-N 0 2 432.350 5.416 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1NCCC1=CCCCC1)c1ccc(Cl)cc1 ZINC000003285382 568744998 /nfs/dbraw/zinc/74/49/98/568744998.db2.gz OQAGUHMZUKAAKP-UHFFFAOYSA-N 0 2 442.972 5.386 50 0 IKAALN O=S(=O)(Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc2ccccc2c1 ZINC000003342864 568746463 /nfs/dbraw/zinc/74/64/63/568746463.db2.gz PPVKWDLVVJQVOA-UHFFFAOYSA-N 0 2 438.512 5.160 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(O)cc3)C2)c(=O)o1 ZINC000001278211 568775920 /nfs/dbraw/zinc/77/59/20/568775920.db2.gz ITBOLXSQGKMINB-LJQANCHMSA-N 0 2 447.434 5.736 50 0 IKAALN Cc1ccc(NC(=O)c2ccc(OC(=S)Nc3ccc(Br)cc3)cc2)cc1 ZINC000001434617 568795851 /nfs/dbraw/zinc/79/58/51/568795851.db2.gz IMHQFFOYHLBIKC-UHFFFAOYSA-N 0 2 441.350 5.786 50 0 IKAALN O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000006147121 568846186 /nfs/dbraw/zinc/84/61/86/568846186.db2.gz DXCJJNMNNJWQFQ-UHFFFAOYSA-N 0 2 441.456 5.212 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1ccc(C)cc1C ZINC000015858774 568846937 /nfs/dbraw/zinc/84/69/37/568846937.db2.gz PNYGUHOTRHEOSN-UHFFFAOYSA-N 0 2 446.576 5.506 50 0 IKAALN CCc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O ZINC000015858778 568846947 /nfs/dbraw/zinc/84/69/47/568846947.db2.gz SMXWMPZASRRJPO-UHFFFAOYSA-N 0 2 446.576 5.452 50 0 IKAALN CCc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)cc1 ZINC000015858768 568846972 /nfs/dbraw/zinc/84/69/72/568846972.db2.gz QKMHEZHOCPONPM-UHFFFAOYSA-N 0 2 446.576 5.452 50 0 IKAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccc(Cl)cc1 ZINC000015862069 568848497 /nfs/dbraw/zinc/84/84/97/568848497.db2.gz PUNHCCPGDZUMBF-UHFFFAOYSA-N 0 2 443.937 5.003 50 0 IKAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000065009788 569088109 /nfs/dbraw/zinc/08/81/09/569088109.db2.gz SLKRTJSGKRMQJS-UHFFFAOYSA-N 0 2 443.472 5.275 50 0 IKAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)cc1 ZINC000065098007 569104328 /nfs/dbraw/zinc/10/43/28/569104328.db2.gz ITJVBPGRQKJVGQ-UHFFFAOYSA-N 0 2 431.926 5.228 50 0 IKAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1Cl ZINC000065098075 569104494 /nfs/dbraw/zinc/10/44/94/569104494.db2.gz FTBCEWLCXCQEGC-UHFFFAOYSA-N 0 2 449.916 5.367 50 0 IKAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)c(C)c1 ZINC000065098080 569104561 /nfs/dbraw/zinc/10/45/61/569104561.db2.gz FKJGAJWVWWHHKX-UHFFFAOYSA-N 0 2 429.498 5.022 50 0 IKAALN Cc1cc(C(F)F)nc2sc3c([nH]c(-c4cc(Br)cs4)nc3=O)c21 ZINC000036611357 569123471 /nfs/dbraw/zinc/12/34/71/569123471.db2.gz CCDLRWQLBVSKBJ-UHFFFAOYSA-N 0 2 428.283 5.682 50 0 IKAALN O=S(=O)(Nc1ccccc1Sc1ccccc1)c1ccc(Br)s1 ZINC000014223148 569158235 /nfs/dbraw/zinc/15/82/35/569158235.db2.gz ZRFQXTPVIYAVDX-UHFFFAOYSA-N 0 2 426.382 5.463 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(F)c2)cc1C ZINC000017249689 569176326 /nfs/dbraw/zinc/17/63/26/569176326.db2.gz CTUASWLYRVSTLV-UHFFFAOYSA-N 0 2 436.512 5.239 50 0 IKAALN CCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000002217651 569203914 /nfs/dbraw/zinc/20/39/14/569203914.db2.gz DOJUATQHQXFAHW-UHFFFAOYSA-N 0 2 448.548 5.353 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc(O)c3)C2)c(=O)o1 ZINC000198439180 569209359 /nfs/dbraw/zinc/20/93/59/569209359.db2.gz PHRDLLPKIFNXDQ-LJQANCHMSA-N 0 2 447.434 5.736 50 0 IKAALN CN(Cc1ccccc1)C(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O ZINC000002969727 569213027 /nfs/dbraw/zinc/21/30/27/569213027.db2.gz XEIDERRCINRARV-UHFFFAOYSA-N 0 2 449.963 5.033 50 0 IKAALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c1 ZINC000253410297 569265753 /nfs/dbraw/zinc/26/57/53/569265753.db2.gz NEAQKEYQXPADDA-QGZVFWFLSA-N 0 2 448.858 5.269 50 0 biogenic IKAALN COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000002421423 569302013 /nfs/dbraw/zinc/30/20/13/569302013.db2.gz KYIQYIIKRRLGHF-UHFFFAOYSA-N 0 2 448.548 5.108 50 0 IKAALN CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000002424073 569302333 /nfs/dbraw/zinc/30/23/33/569302333.db2.gz LNTSSPDJTZNCTK-UHFFFAOYSA-N 0 2 448.548 5.190 50 0 IKAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000002425975 569302503 /nfs/dbraw/zinc/30/25/03/569302503.db2.gz XURCFHJULYMORW-UHFFFAOYSA-N 0 2 438.940 5.390 50 0 IKAALN C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645457 569374808 /nfs/dbraw/zinc/37/48/08/569374808.db2.gz JFXRPMPVIYHOFV-KUHUBIRLSA-N 0 2 441.984 5.069 50 0 IKAALN CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000003001630 569435165 /nfs/dbraw/zinc/43/51/65/569435165.db2.gz OWWXABPPHIEGKI-UHFFFAOYSA-N 0 2 426.586 5.146 50 0 IKAALN CCOC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)sc1NC(=S)SC ZINC000003010462 569435378 /nfs/dbraw/zinc/43/53/78/569435378.db2.gz AVPGNOSFKQISRT-UHFFFAOYSA-N 0 2 428.988 5.199 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1ccc(Cl)cc1)c1ccccc1 ZINC000003311005 569445504 /nfs/dbraw/zinc/44/55/04/569445504.db2.gz YWFGKYLLOSNURO-UHFFFAOYSA-N 0 2 427.938 5.235 50 0 IKAALN Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(C2CCCCC2)c3=O)cc1Cl ZINC000003631093 569455272 /nfs/dbraw/zinc/45/52/72/569455272.db2.gz NMMPXEGQLSULIC-UHFFFAOYSA-N 0 2 427.957 5.778 50 0 IKAALN O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000003631226 569455384 /nfs/dbraw/zinc/45/53/84/569455384.db2.gz FOZWBWUEEZIPJF-UHFFFAOYSA-N 0 2 441.556 5.043 50 0 IKAALN COc1ccc(OC)c([C@H]2c3c([nH]nc3-c3ccccc3)C(=O)N2c2ccc(Cl)cc2)c1 ZINC000008694896 569470145 /nfs/dbraw/zinc/47/01/45/569470145.db2.gz MAXBKRXEBSSSCY-DEOSSOPVSA-N 0 2 445.906 5.497 50 0 IKAALN CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000008836418 569478069 /nfs/dbraw/zinc/47/80/69/569478069.db2.gz SFMPHCWYCFVJAH-UHFFFAOYSA-N 0 2 448.548 5.190 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3ccc(F)cc3)C2)c(=O)o1 ZINC000008964998 569491250 /nfs/dbraw/zinc/49/12/50/569491250.db2.gz UYXSPWWHPXLNCC-IBGZPJMESA-N 0 2 449.425 6.170 50 0 IKAALN CCOc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(F)cc2)cc1 ZINC000009329924 569522953 /nfs/dbraw/zinc/52/29/53/569522953.db2.gz KYPYZIUXAPIWOD-RUZDIDTESA-N 0 2 427.479 5.673 50 0 IKAALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000009362756 569525834 /nfs/dbraw/zinc/52/58/34/569525834.db2.gz RWRMEGDXKXIYGJ-QFIPXVFZSA-N 0 2 448.295 5.728 50 0 IKAALN CSc1nc2ccc3nc(Nc4nc5cc6c(cc5s4)OCO6)sc3c2s1 ZINC000009381976 569528141 /nfs/dbraw/zinc/52/81/41/569528141.db2.gz OPQKSWIUZBFQBW-UHFFFAOYSA-N 0 2 430.561 5.710 50 0 IKAALN COc1ccccc1[C@@H]1c2c([nH]nc2-c2ccc(C)cc2)C(=O)N1c1ccc(Cl)cc1 ZINC000009678996 569559635 /nfs/dbraw/zinc/55/96/35/569559635.db2.gz IBAJMGGJOCFEFC-XMMPIXPASA-N 0 2 429.907 5.797 50 0 IKAALN COc1cccc([C@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccc(C)cc2)c1 ZINC000009679134 569559695 /nfs/dbraw/zinc/55/96/95/569559695.db2.gz KCJCWNAADMSRTI-DEOSSOPVSA-N 0 2 429.907 5.797 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000009679132 569559699 /nfs/dbraw/zinc/55/96/99/569559699.db2.gz XDLLXGCKNKFQLR-QHCPKHFHSA-N 0 2 434.326 6.442 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccn2)cc1 ZINC000009679196 569559737 /nfs/dbraw/zinc/55/97/37/569559737.db2.gz LJXLKVHMOQCMFP-QFIPXVFZSA-N 0 2 445.320 5.292 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(F)c2)cc1 ZINC000009679227 569559774 /nfs/dbraw/zinc/55/97/74/569559774.db2.gz VJTAURMFSWTZFF-XMMPIXPASA-N 0 2 441.462 5.142 50 0 IKAALN Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000009679010 569559806 /nfs/dbraw/zinc/55/98/06/569559806.db2.gz PGLKVQUNWUOJBD-HSZRJFAPSA-N 0 2 434.326 6.442 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccccc2)cc1 ZINC000009679160 569559861 /nfs/dbraw/zinc/55/98/61/569559861.db2.gz XIIJYTCJAOJPJO-QHCPKHFHSA-N 0 2 444.332 5.897 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccccc2)cc1 ZINC000009679558 569559914 /nfs/dbraw/zinc/55/99/14/569559914.db2.gz OBGZYVXSURWPCK-JOCHJYFZSA-N 0 2 429.501 5.065 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(CC)cc2)cc1 ZINC000009679522 569559959 /nfs/dbraw/zinc/55/99/59/569559959.db2.gz BSFFJRYVMFNPJD-XMMPIXPASA-N 0 2 441.487 5.159 50 0 IKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000012411863 521039715 /nfs/dbraw/zinc/03/97/15/521039715.db2.gz AYDHDEICWWFEHF-DEOSSOPVSA-N 0 2 429.907 5.879 50 0 IKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000012411852 521040025 /nfs/dbraw/zinc/04/00/25/521040025.db2.gz FBUQIMWVPMWSDM-VWLOTQADSA-N 0 2 443.478 5.373 50 0 IKAALN C[C@@H]1c2ccsc2CC[N@H+]1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[n-]1 ZINC000012811135 525735018 /nfs/dbraw/zinc/73/50/18/525735018.db2.gz QTTPWWJIAHPULC-GFCCVEGCSA-N 0 2 427.982 5.486 50 0 IKAALN C[C@@H]1c2ccsc2CC[N@@H+]1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[n-]1 ZINC000012811135 525735026 /nfs/dbraw/zinc/73/50/26/525735026.db2.gz QTTPWWJIAHPULC-GFCCVEGCSA-N 0 2 427.982 5.486 50 0 IKAALN C[C@@H]1c2ccsc2CCN1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000012811135 525735036 /nfs/dbraw/zinc/73/50/36/525735036.db2.gz QTTPWWJIAHPULC-GFCCVEGCSA-N 0 2 427.982 5.486 50 0 IKAALN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1Cl ZINC000034106950 527103552 /nfs/dbraw/zinc/10/35/52/527103552.db2.gz SJGGTMODZSDQSN-RZNTYIFUSA-N 0 2 432.687 5.728 50 0 IKAALN CCOC(=O)c1c(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 ZINC000000672960 555532137 /nfs/dbraw/zinc/53/21/37/555532137.db2.gz RRZMWANATJXEKS-UHFFFAOYSA-N 0 2 448.393 5.301 50 0 IKAALN Cc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2c1CCC2 ZINC000001034352 555607404 /nfs/dbraw/zinc/60/74/04/555607404.db2.gz YFGSYLNTSUITAI-UHFFFAOYSA-N 0 2 448.466 5.491 50 0 IKAALN O=S(=O)(Nc1cccnc1Oc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 ZINC000001043434 555610693 /nfs/dbraw/zinc/61/06/93/555610693.db2.gz PCMLTABBLCQNLC-UHFFFAOYSA-N 0 2 428.819 5.347 50 0 IKAALN CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2cc1O ZINC000001748250 555712192 /nfs/dbraw/zinc/71/21/92/555712192.db2.gz XRNWJVBHARAEHW-UHFFFAOYSA-N 0 2 434.454 7.049 50 0 IKAALN Cc1nc(-c2ccccc2)sc1-c1csc(Nc2nc(-c3ccccc3)cs2)n1 ZINC000002192940 555756460 /nfs/dbraw/zinc/75/64/60/555756460.db2.gz QIZOQROAPBWFHA-UHFFFAOYSA-N 0 2 432.599 7.109 50 0 IKAALN CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1 ZINC000002583597 555788944 /nfs/dbraw/zinc/78/89/44/555788944.db2.gz LEVFXWNQQSSNAC-UHFFFAOYSA-N 0 2 425.532 6.537 50 0 IKAALN O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)Nc2cccc3ccccc32)c1 ZINC000003087770 555885186 /nfs/dbraw/zinc/88/51/86/555885186.db2.gz WGTHSEHJQLBXLM-UHFFFAOYSA-N 0 2 432.932 6.521 50 0 IKAALN C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)C1 ZINC000003043887 556166521 /nfs/dbraw/zinc/16/65/21/556166521.db2.gz RYCFVDGSXFRWEU-IAGOWNOFSA-N 0 2 425.598 5.068 50 0 IKAALN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc(SC(F)(F)F)cc1 ZINC000008649027 556196653 /nfs/dbraw/zinc/19/66/53/556196653.db2.gz YBUZRWMBKSIAHI-UHFFFAOYSA-N 0 2 437.917 6.276 50 0 IKAALN COc1ccc([C@@H]2CC(=O)c3cnc(Nc4nc(C)c5cc(C)c(C)cc5n4)nc3C2)cc1 ZINC000009345986 556283784 /nfs/dbraw/zinc/28/37/84/556283784.db2.gz LIZJOTZZOXFTGC-SFHVURJKSA-N 0 2 439.519 5.010 50 0 IKAALN Cc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)o1 ZINC000009601506 556302433 /nfs/dbraw/zinc/30/24/33/556302433.db2.gz XYHXGGRCXFEABW-UHFFFAOYSA-N 0 2 440.503 5.168 50 0 IKAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)c1 ZINC000015911158 556563158 /nfs/dbraw/zinc/56/31/58/556563158.db2.gz MIWPSALXGKTFJO-UHFFFAOYSA-N 0 2 436.512 5.239 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1)c1ccccc1 ZINC000000754365 556573162 /nfs/dbraw/zinc/57/31/62/556573162.db2.gz SKLSHCWBXLGPEZ-UHFFFAOYSA-N 0 2 426.501 5.327 50 0 IKAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc([NH+](CC(C)C)CC(C)C)c(C(=O)[O-])c2)c(C)c1 ZINC000032962131 556581154 /nfs/dbraw/zinc/58/11/54/556581154.db2.gz YLARWDBKLVXMAV-UHFFFAOYSA-N 0 2 446.613 5.229 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Cl)cc1C ZINC000016955763 556650330 /nfs/dbraw/zinc/65/03/30/556650330.db2.gz ZVOZYMGHKFYHTL-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000017097774 556662312 /nfs/dbraw/zinc/66/23/12/556662312.db2.gz OFEPZTBDBJFESS-UHFFFAOYSA-N 0 2 431.989 5.201 50 0 IKAALN O=S(=O)(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)c1ccc(Br)s1 ZINC000033025729 556701395 /nfs/dbraw/zinc/70/13/95/556701395.db2.gz LHBDLVREDLHTOB-UHFFFAOYSA-N 0 2 433.352 5.460 50 0 IKAALN CCCCCOc1ccc(/C=C2/C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000084743221 556743634 /nfs/dbraw/zinc/74/36/34/556743634.db2.gz VEMDKCKAAWJWQC-SILNSSARSA-N 0 2 430.548 5.878 50 0 IKAALN CCCCCOc1ccc(/C=C2/C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1 ZINC000084743221 556743636 /nfs/dbraw/zinc/74/36/36/556743636.db2.gz VEMDKCKAAWJWQC-SILNSSARSA-N 0 2 430.548 5.878 50 0 IKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000003231028 556806087 /nfs/dbraw/zinc/80/60/87/556806087.db2.gz LQQYZLDADWDHBK-UHFFFAOYSA-N 0 2 448.338 5.441 50 0 IKAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cnc(C3CCCC3)o2)s1 ZINC000065004589 556831754 /nfs/dbraw/zinc/83/17/54/556831754.db2.gz GRNJXWIQXDQRBX-UHFFFAOYSA-N 0 2 442.484 5.880 50 0 IKAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCCC4)o3)s2)c1 ZINC000065004645 556831782 /nfs/dbraw/zinc/83/17/82/556831782.db2.gz RPNTVIWSQXABAE-UHFFFAOYSA-N 0 2 446.550 5.038 50 0 IKAALN Cc1nn(Cc2ccccc2Cl)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000019642122 556837861 /nfs/dbraw/zinc/83/78/61/556837861.db2.gz PXVIKOYKFKOSAD-UHFFFAOYSA-N 0 2 444.771 5.309 50 0 IKAALN CCn1c(CCc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc2ccccc21 ZINC000033116582 556862462 /nfs/dbraw/zinc/86/24/62/556862462.db2.gz LKAXSVQELQAVRD-UHFFFAOYSA-N 0 2 445.997 5.357 50 0 IKAALN O=S(=O)(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(Cl)s1 ZINC000033169043 556881292 /nfs/dbraw/zinc/88/12/92/556881292.db2.gz VUJGAMVTVWVUDD-UHFFFAOYSA-N 0 2 441.386 6.132 50 0 IKAALN Cc1cc2occ(CC(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)c2cc1C ZINC000023194812 557072641 /nfs/dbraw/zinc/07/26/41/557072641.db2.gz LLICFHFLFLDBBJ-UHFFFAOYSA-N 0 2 440.546 5.093 50 0 IKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Br)cc3C)c2)sc1C ZINC000033297639 557073178 /nfs/dbraw/zinc/07/31/78/557073178.db2.gz MERAKBMWCKLBBJ-UHFFFAOYSA-N 0 2 443.413 5.360 50 0 IKAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3C)c2)sc1C ZINC000033297674 557073294 /nfs/dbraw/zinc/07/32/94/557073294.db2.gz VKNJAHXHBQVDQV-UHFFFAOYSA-N 0 2 432.514 5.616 50 0 IKAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)cc1Cl ZINC000033297797 557073540 /nfs/dbraw/zinc/07/35/40/557073540.db2.gz GDMJUZRNANYSSQ-UHFFFAOYSA-N 0 2 443.015 5.632 50 0 IKAALN O=c1nc(C[N@@H+]2CCC[C@@H]2c2cccs2)[n-]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000023937074 557126893 /nfs/dbraw/zinc/12/68/93/557126893.db2.gz AXLGYLOCVHXZTQ-MRXNPFEDSA-N 0 2 427.982 5.704 50 0 IKAALN O=c1nc(C[N@H+]2CCC[C@@H]2c2cccs2)[n-]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000023937074 557126894 /nfs/dbraw/zinc/12/68/94/557126894.db2.gz AXLGYLOCVHXZTQ-MRXNPFEDSA-N 0 2 427.982 5.704 50 0 IKAALN CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000101110769 557256019 /nfs/dbraw/zinc/25/60/19/557256019.db2.gz BPCKCISMEYBLFD-VXNXHJTFSA-N 0 2 426.516 5.035 50 0 IKAALN CCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccccc3)cs2)c(O)c2ccccc21 ZINC000100537064 557263997 /nfs/dbraw/zinc/26/39/97/557263997.db2.gz KDOWGUKATPYYLO-UHFFFAOYSA-N 0 2 433.533 5.273 50 0 IKAALN CCCCCn1c(=O)c(C(=O)Nc2ccc(C)cc2Br)c(O)c2ccccc21 ZINC000100658293 557268463 /nfs/dbraw/zinc/26/84/63/557268463.db2.gz KCBKTBYMIPAVCF-UHFFFAOYSA-N 0 2 443.341 5.221 50 0 IKAALN O=c1c(Sc2cc(Cl)c(Cl)cc2Cl)c(O)c2ccccc2n1-c1ccccc1 ZINC000101083662 557282517 /nfs/dbraw/zinc/28/25/17/557282517.db2.gz UOCZIQOMTAFQLL-UHFFFAOYSA-N 0 2 448.758 6.808 50 0 IKAALN CC(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494831 557288668 /nfs/dbraw/zinc/28/86/68/557288668.db2.gz KXKUNCXKBWJAIC-IBGZPJMESA-N 0 2 437.590 5.630 50 0 IKAALN CC(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1 ZINC000101494831 557288672 /nfs/dbraw/zinc/28/86/72/557288672.db2.gz KXKUNCXKBWJAIC-IBGZPJMESA-N 0 2 437.590 5.630 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1cccc(C)c1 ZINC000101501344 557289798 /nfs/dbraw/zinc/28/97/98/557289798.db2.gz WXYSFPJBJDEHSG-UHFFFAOYSA-N 0 2 436.512 5.029 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(C)cc1 ZINC000101505271 557290142 /nfs/dbraw/zinc/29/01/42/557290142.db2.gz WHPSAUDLDGMYBP-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN CCCc1[nH]n(-c2ccccc2)c(=O)c1Sc1nc(-c2ccc(Cl)cc2)cs1 ZINC000101345716 557291622 /nfs/dbraw/zinc/29/16/22/557291622.db2.gz QWSSHJHTAIONDZ-UHFFFAOYSA-N 0 2 427.982 6.459 50 0 IKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1cccc(Cl)c1 ZINC000101832312 557300850 /nfs/dbraw/zinc/30/08/50/557300850.db2.gz RSWBAMIOUWPONQ-UHFFFAOYSA-N 0 2 438.940 5.148 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1cccc(Cl)c1 ZINC000101832312 557300853 /nfs/dbraw/zinc/30/08/53/557300853.db2.gz RSWBAMIOUWPONQ-UHFFFAOYSA-N 0 2 438.940 5.148 50 0 IKAALN O=C(C=C(O)c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1)c1ccccc1 ZINC000102675860 557361721 /nfs/dbraw/zinc/36/17/21/557361721.db2.gz ABTAPUPJOZZTCO-UHFFFAOYSA-N 0 2 444.490 6.526 50 0 IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@H]3C2=O)cc1C ZINC000102706635 557366835 /nfs/dbraw/zinc/36/68/35/557366835.db2.gz DJOYRLBCLJOQFF-KWXIBIRDSA-N 0 2 448.522 5.508 50 0 IKAALN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@H]3C2=O)cc1 ZINC000102707450 557367172 /nfs/dbraw/zinc/36/71/72/557367172.db2.gz SDKLWRWAVXGWGH-KWXIBIRDSA-N 0 2 448.522 5.453 50 0 IKAALN CC(C)(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102743256 557376791 /nfs/dbraw/zinc/37/67/91/557376791.db2.gz BPCKCISMEYBLFD-RBZQAINGSA-N 0 2 426.516 5.035 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000000859962 557831612 /nfs/dbraw/zinc/83/16/12/557831612.db2.gz CVNDXWXJFHEKOG-UHFFFAOYSA-N 0 2 444.438 5.193 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000000874665 557847962 /nfs/dbraw/zinc/84/79/62/557847962.db2.gz VBQJMJJOVUALIB-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN COc1ccccc1[C@H]1c2c([nH]nc2-c2ccc(Cl)cc2)C(=O)N1c1ccc(C)cc1 ZINC000008595603 562953563 /nfs/dbraw/zinc/95/35/63/562953563.db2.gz NZALAYHRGNGCSX-DEOSSOPVSA-N 0 2 429.907 5.797 50 0 aggregator IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccs2)cc1 ZINC000008595651 562953629 /nfs/dbraw/zinc/95/36/29/562953629.db2.gz SEOQSQIZWXJFOQ-QHCPKHFHSA-N 0 2 443.528 5.373 50 0 aggregator IKAALN COc1cc([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O ZINC000009761283 562976591 /nfs/dbraw/zinc/97/65/91/562976591.db2.gz PZYKPTSLCKKASA-QHCPKHFHSA-N 0 2 431.879 5.194 50 0 IKAALN Cc1nn(Cc2cccc3ccccc32)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001002595 568650728 /nfs/dbraw/zinc/65/07/28/568650728.db2.gz HUKXMUQUKXGGHG-UHFFFAOYSA-N 0 2 425.941 5.156 50 0 IKAALN CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003261126 568744286 /nfs/dbraw/zinc/74/42/86/568744286.db2.gz PYFXQLCHKXBOJJ-UHFFFAOYSA-N 0 2 446.576 5.825 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ccccc32)cc1 ZINC000001233149 568760213 /nfs/dbraw/zinc/76/02/13/568760213.db2.gz PAYVHUIMNFYDRM-UHFFFAOYSA-N 0 2 440.528 5.636 50 0 IKAALN Cc1cc2c(ncn2Cc2ccccc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000001385892 568784574 /nfs/dbraw/zinc/78/45/74/568784574.db2.gz YMJKCBAGBIFOSY-UHFFFAOYSA-N 0 2 425.941 5.156 50 0 IKAALN Cc1cc2c([nH+]cn2Cc2ccccc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1C ZINC000001385892 568784576 /nfs/dbraw/zinc/78/45/76/568784576.db2.gz YMJKCBAGBIFOSY-UHFFFAOYSA-N 0 2 425.941 5.156 50 0 IKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000001388559 568784646 /nfs/dbraw/zinc/78/46/46/568784646.db2.gz OHMBZHBMGRTCRX-UHFFFAOYSA-N 0 2 439.968 5.464 50 0 IKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccc(Cl)cc1 ZINC000015671507 568802573 /nfs/dbraw/zinc/80/25/73/568802573.db2.gz FVZTWZDDJKZGMH-UHFFFAOYSA-N 0 2 438.940 5.148 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccc(Cl)cc1 ZINC000015671507 568802575 /nfs/dbraw/zinc/80/25/75/568802575.db2.gz FVZTWZDDJKZGMH-UHFFFAOYSA-N 0 2 438.940 5.148 50 0 IKAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)Nc1ccc(C)cc1C ZINC000015671504 568802687 /nfs/dbraw/zinc/80/26/87/568802687.db2.gz VOWFLINXCCGCBS-UHFFFAOYSA-N 0 2 432.549 5.111 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)Nc1ccc(C)cc1C ZINC000015671504 568802690 /nfs/dbraw/zinc/80/26/90/568802690.db2.gz VOWFLINXCCGCBS-UHFFFAOYSA-N 0 2 432.549 5.111 50 0 IKAALN CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)s2)c1=O ZINC000015671474 568802945 /nfs/dbraw/zinc/80/29/45/568802945.db2.gz IMOCSWGTPDVCAP-UHFFFAOYSA-N 0 2 438.475 5.265 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)Nc1c(C)cccc1C ZINC000015858773 568846935 /nfs/dbraw/zinc/84/69/35/568846935.db2.gz SSDQMPWMEFADMS-UHFFFAOYSA-N 0 2 446.576 5.506 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CC4CCCCC4)cc3s2)cc1 ZINC000015861933 568848431 /nfs/dbraw/zinc/84/84/31/568848431.db2.gz IHIMMVCZFURAJB-UHFFFAOYSA-N 0 2 443.594 5.314 50 0 IKAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccccc1Cl ZINC000015862110 568848686 /nfs/dbraw/zinc/84/86/86/568848686.db2.gz QOHMNHPRULFBFI-UHFFFAOYSA-N 0 2 443.937 5.003 50 0 IKAALN Cc1cc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)s2)ccc1Br ZINC000065004120 569086929 /nfs/dbraw/zinc/08/69/29/569086929.db2.gz DXDCRDBIOCHWFS-UHFFFAOYSA-N 0 2 439.356 5.152 50 0 IKAALN CC[NH+](CC)c1ccc([N-]S(=O)(=O)c2ccc(-c3cnc(C4CCC4)o3)s2)c(C)c1 ZINC000065004514 569087091 /nfs/dbraw/zinc/08/70/91/569087091.db2.gz GBMOFMFRPBKIPS-UHFFFAOYSA-N 0 2 445.610 5.626 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2oc1C(=O)N1CCCC1 ZINC000065010484 569088096 /nfs/dbraw/zinc/08/80/96/569088096.db2.gz HVDCNOZMCVPFCY-UHFFFAOYSA-N 0 2 440.565 5.012 50 0 IKAALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2noc(C3CCCC3)n2)cs1 ZINC000065009815 569088121 /nfs/dbraw/zinc/08/81/21/569088121.db2.gz CMCMRGJSABABKR-UHFFFAOYSA-N 0 2 443.472 5.275 50 0 IKAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2oc1C(=O)N1CCCC1 ZINC000065010496 569088158 /nfs/dbraw/zinc/08/81/58/569088158.db2.gz RSMPHKYBVOZGIL-UHFFFAOYSA-N 0 2 440.565 5.012 50 0 IKAALN Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065098004 569104351 /nfs/dbraw/zinc/10/43/51/569104351.db2.gz JMFCKWMHJZJSKY-UHFFFAOYSA-N 0 2 449.916 5.367 50 0 IKAALN Cc1cccc(C)c1NS(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065097967 569104371 /nfs/dbraw/zinc/10/43/71/569104371.db2.gz WJEMLUUMLPPZID-UHFFFAOYSA-N 0 2 445.953 5.536 50 0 IKAALN Cc1cc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C)c(C)c1 ZINC000013128902 569125244 /nfs/dbraw/zinc/12/52/44/569125244.db2.gz MEUISGFRVPOKMP-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)c1 ZINC000017209435 569176126 /nfs/dbraw/zinc/17/61/26/569176126.db2.gz HUVZAONVINFGCU-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN O=C(NCCC1=CCCCC1)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000001148032 569176854 /nfs/dbraw/zinc/17/68/54/569176854.db2.gz VUVGPBIIWLVPGH-UHFFFAOYSA-N 0 2 437.609 5.570 50 0 IKAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C)ccc1C ZINC000002222163 569204623 /nfs/dbraw/zinc/20/46/23/569204623.db2.gz NHTAXIVECNEUGP-UHFFFAOYSA-N 0 2 432.549 5.353 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1ccc(Cl)cc1 ZINC000002269483 569216267 /nfs/dbraw/zinc/21/62/67/569216267.db2.gz ONHQJVQFWIBJKZ-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN CC(C)C[C@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253415121 569266310 /nfs/dbraw/zinc/26/63/10/569266310.db2.gz ZRVHUDZIVWIYPV-LJQANCHMSA-N 0 2 449.547 5.404 50 0 biogenic IKAALN Brc1ccc2nc(Nc3nc4ccccc4s3)nc(-c3ccccc3)c2c1 ZINC000002293767 569268161 /nfs/dbraw/zinc/26/81/61/569268161.db2.gz XJQCUXYGDUMQRF-UHFFFAOYSA-N 0 2 433.334 6.413 50 0 IKAALN CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@H]3C2=O)cc1 ZINC000245312089 569269888 /nfs/dbraw/zinc/26/98/88/569269888.db2.gz SDKLWRWAVXGWGH-ZONZVBGPSA-N 0 2 448.522 5.453 50 0 IKAALN CCc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000002416575 569301498 /nfs/dbraw/zinc/30/14/98/569301498.db2.gz CWVFPELICXVAFD-UHFFFAOYSA-N 0 2 438.940 5.390 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1F ZINC000002422220 569302141 /nfs/dbraw/zinc/30/21/41/569302141.db2.gz NZHUOQQDWUNJME-UHFFFAOYSA-N 0 2 442.903 5.275 50 0 IKAALN CCc1cc2c(cc1O)oc(-c1ccc(Cl)cc1)c(-c1nc3ccccc3n1C)c2=O ZINC000011867613 569303093 /nfs/dbraw/zinc/30/30/93/569303093.db2.gz AMAIZYYBRARMFE-UHFFFAOYSA-N 0 2 430.891 5.935 50 0 IKAALN Cc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013349321 569313204 /nfs/dbraw/zinc/31/32/04/569313204.db2.gz MCCYFCRAZRUQTG-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN Cc1ccc(-c2cc(NS(=O)(=O)c3ccc4ccccc4c3)n(-c3ccccc3)n2)cc1 ZINC000003284899 569444066 /nfs/dbraw/zinc/44/40/66/569444066.db2.gz MZASERXIYYPCIZ-UHFFFAOYSA-N 0 2 439.540 5.802 50 0 IKAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003289773 569444256 /nfs/dbraw/zinc/44/42/56/569444256.db2.gz QNKIRYHVEPNEJA-UHFFFAOYSA-N 0 2 438.940 5.390 50 0 IKAALN Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1C ZINC000003631200 569455355 /nfs/dbraw/zinc/45/53/55/569455355.db2.gz YSDMGZPHQDCEJK-UHFFFAOYSA-N 0 2 429.545 5.171 50 0 IKAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1C ZINC000008836421 569478083 /nfs/dbraw/zinc/47/80/83/569478083.db2.gz NMWOIDARSDFWKM-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1oc2cc(C)c(NS(=O)(=O)c3cccs3)cc2c1C(=O)OCc1ccccc1 ZINC000008870423 569480647 /nfs/dbraw/zinc/48/06/47/569480647.db2.gz BBCYEYJBKPKJQY-UHFFFAOYSA-N 0 2 441.530 5.269 50 0 IKAALN CC(C)(C)[C@@H]1CCc2oc3c(cc(NS(=O)(=O)c4cccs4)c4ccccc34)c2C1 ZINC000008974141 569492854 /nfs/dbraw/zinc/49/28/54/569492854.db2.gz BWHJLSMXQINIPR-OAHLLOKOSA-N 0 2 439.602 6.599 50 0 IKAALN CSc1nc2ccc3nc(Nc4nc5ccc(C(C)C)cc5s4)sc3c2s1 ZINC000009277685 569518497 /nfs/dbraw/zinc/51/84/97/569518497.db2.gz GSUGLQQMKNOXPW-UHFFFAOYSA-N 0 2 428.633 7.105 50 0 IKAALN CCOc1cccc2sc(Nc3nc4ccc5nc(SC)sc5c4s3)nc21 ZINC000009277683 569518516 /nfs/dbraw/zinc/51/85/16/569518516.db2.gz OJIYMSKDLXGDSJ-UHFFFAOYSA-N 0 2 430.605 6.380 50 0 IKAALN CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1 ZINC000009553649 569546748 /nfs/dbraw/zinc/54/67/48/569546748.db2.gz NKBYURMJEQTNQQ-UHFFFAOYSA-N 0 2 440.550 5.213 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009679136 569559762 /nfs/dbraw/zinc/55/97/62/569559762.db2.gz MRWGWXFLRPJZGN-QHCPKHFHSA-N 0 2 434.326 6.442 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(C)cc2)cc1 ZINC000009679218 569559833 /nfs/dbraw/zinc/55/98/33/569559833.db2.gz WIEYAYBSUPBONT-VWLOTQADSA-N 0 2 437.499 5.312 50 0 IKAALN Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@@H]2c2ccco2)cc1 ZINC000009679202 569559849 /nfs/dbraw/zinc/55/98/49/569559849.db2.gz RBVJWXWELFQXNQ-NRFANRHFSA-N 0 2 434.293 5.490 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccccc2F)cc1 ZINC000009679580 569559888 /nfs/dbraw/zinc/55/98/88/569559888.db2.gz AIWKRXAOPWIULE-QFIPXVFZSA-N 0 2 447.491 5.204 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(F)cc2)cc1 ZINC000009679576 569559969 /nfs/dbraw/zinc/55/99/69/569559969.db2.gz BWKNJTTYDQAHRI-QFIPXVFZSA-N 0 2 447.491 5.204 50 0 IKAALN CCN(c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1)C(C)C ZINC000010049977 569577536 /nfs/dbraw/zinc/57/75/36/569577536.db2.gz CQIDQCTWFVWVNX-UHFFFAOYSA-N 0 2 443.594 5.036 50 0 IKAALN CCOc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000012411862 521039881 /nfs/dbraw/zinc/03/98/81/521039881.db2.gz AYDHDEICWWFEHF-XMMPIXPASA-N 0 2 429.907 5.879 50 0 IKAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(C)cc1C ZINC000012414872 521620043 /nfs/dbraw/zinc/62/00/43/521620043.db2.gz KFMSCNYAUBPZOJ-UHFFFAOYSA-N 0 2 429.563 5.318 50 0 IKAALN COc1cc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc(Br)c1O ZINC000012547110 521944179 /nfs/dbraw/zinc/94/41/79/521944179.db2.gz LPFDAIWCBZLCMG-NSCUHMNNSA-N 0 2 441.108 5.894 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Cl)c1 ZINC000016955628 524196932 /nfs/dbraw/zinc/19/69/32/524196932.db2.gz FOYJFMVSPABUDM-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361368 525256282 /nfs/dbraw/zinc/25/62/82/525256282.db2.gz RBZLRPZHDLRBTE-UHFFFAOYSA-N 0 2 438.534 5.050 50 0 IKAALN O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc12)c1ccccc1 ZINC000012577884 527130648 /nfs/dbraw/zinc/13/06/48/527130648.db2.gz VSJXKJVGBSWWIU-UHFFFAOYSA-N 0 2 437.904 5.284 50 0 IKAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(Cl)s1 ZINC000020554894 527251938 /nfs/dbraw/zinc/25/19/38/527251938.db2.gz HJWLGMPYHQFFSJ-UHFFFAOYSA-N 0 2 449.001 5.040 50 0 IKAALN O=C(Nc1cccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)c1)C(F)(F)F ZINC000012525042 527323303 /nfs/dbraw/zinc/32/33/03/527323303.db2.gz RLPQMMUZHUTBDM-SNAWJCMRSA-N 0 2 427.209 5.918 50 0 IKAALN COC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000001026210 555604348 /nfs/dbraw/zinc/60/43/48/555604348.db2.gz NENNPBARVPPJTP-UHFFFAOYSA-N 0 2 442.345 5.309 50 0 IKAALN CCOC(=O)c1c(C)oc(-c2ccc(Cl)cc2)c1S(=O)(=O)Nc1cccc(C)c1 ZINC000001047141 555611528 /nfs/dbraw/zinc/61/15/28/555611528.db2.gz OGLQYXPKECWVFW-UHFFFAOYSA-N 0 2 433.913 5.194 50 0 IKAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(F)cc3)CC4=O)nc(C)c2c1 ZINC000002238379 555761201 /nfs/dbraw/zinc/76/12/01/555761201.db2.gz OEBCDHGAGUYDIO-KRWDZBQOSA-N 0 2 427.483 5.086 50 0 IKAALN CCc1ccc2nc(Nc3ncc4c(n3)C[C@@H](c3cccc(Cl)c3)CC4=O)nc(C)c2c1 ZINC000002344406 555770506 /nfs/dbraw/zinc/77/05/06/555770506.db2.gz AREUNZWPHODSMI-QGZVFWFLSA-N 0 2 443.938 5.600 50 0 IKAALN Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O ZINC000002526196 555785857 /nfs/dbraw/zinc/78/58/57/555785857.db2.gz TYBHZVUFOINFDV-UHFFFAOYSA-N 0 2 426.919 5.520 50 0 IKAALN COC(=O)c1c(NC(=S)Nc2ccccc2SC)sc(C)c1-c1ccccc1 ZINC000002853204 555840429 /nfs/dbraw/zinc/84/04/29/555840429.db2.gz ILUWXMWCNUPUSV-UHFFFAOYSA-N 0 2 428.604 6.041 50 0 IKAALN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3SC)sc1C2 ZINC000003651681 555943910 /nfs/dbraw/zinc/94/39/10/555943910.db2.gz WZMJDWPSDMYYLE-UHFFFAOYSA-N 0 2 447.379 5.460 50 0 aggregator IKAALN CC(=O)C(=S)NN(c1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)c1ccccc1 ZINC000008685061 556199969 /nfs/dbraw/zinc/19/99/69/556199969.db2.gz KVQJPSQDXLOQCN-UHFFFAOYSA-N 0 2 447.951 5.147 50 0 IKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Cl)cc3)C(=O)N2c2ccccc2)c(OC)c1 ZINC000008715794 556202075 /nfs/dbraw/zinc/20/20/75/556202075.db2.gz JWQAVQVYXUENSC-XMMPIXPASA-N 0 2 445.906 5.497 50 0 IKAALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@@H](c2ccc(Cl)cc2Cl)N1c1ccccc1 ZINC000009243136 556266703 /nfs/dbraw/zinc/26/67/03/556266703.db2.gz YHTKLMXDKSCDNA-JOCHJYFZSA-N 0 2 438.289 6.272 50 0 IKAALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccccc4)nn3cnc1O2 ZINC000013816593 556314529 /nfs/dbraw/zinc/31/45/29/556314529.db2.gz ZDKBTSCUKZQZNW-OAQYLSRUSA-N 0 2 446.470 5.164 50 0 IKAALN Cc1ccc(CC(=O)Nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)cc1 ZINC000014939165 556459141 /nfs/dbraw/zinc/45/91/41/556459141.db2.gz VQTUNUKMVXOJJL-UHFFFAOYSA-N 0 2 449.359 5.284 50 0 IKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ncnc2sc(-c3ccccc3)cc21 ZINC000013117857 556471149 /nfs/dbraw/zinc/47/11/49/556471149.db2.gz RVFLTLRTJPPRJQ-UHFFFAOYSA-N 0 2 437.590 5.765 50 0 IKAALN Cc1cc2c([nH]c(=S)n(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c2=O)s1 ZINC000017097076 556661179 /nfs/dbraw/zinc/66/11/79/556661179.db2.gz BKIPRVXDDCXIJG-UHFFFAOYSA-N 0 2 430.558 5.330 50 0 IKAALN O=S(=O)(Nc1cnn(Cc2cccc3ccccc32)c1)c1cc(Cl)ccc1Cl ZINC000017097824 556662335 /nfs/dbraw/zinc/66/23/35/556662335.db2.gz DRNPOVSZVPDUCS-UHFFFAOYSA-N 0 2 432.332 5.192 50 0 IKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000017207471 556673167 /nfs/dbraw/zinc/67/31/67/556673167.db2.gz AAOIZBODPSDALF-UHFFFAOYSA-N 0 2 445.331 5.481 50 0 IKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3ccc(F)cc3)C2)c(=O)o1 ZINC000013739391 556723522 /nfs/dbraw/zinc/72/35/22/556723522.db2.gz UYXSPWWHPXLNCC-LJQANCHMSA-N 0 2 449.425 6.170 50 0 IKAALN CCOc1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003116031 556746357 /nfs/dbraw/zinc/74/63/57/556746357.db2.gz DBXGCOVTUVEWFR-UHFFFAOYSA-N 0 2 448.548 5.190 50 0 IKAALN O=C1NC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)C1=Cc1ccc(O)cc1 ZINC000034233941 556807075 /nfs/dbraw/zinc/80/70/75/556807075.db2.gz DLLWIEPUPTVALD-BKUYFWCQSA-N 0 2 448.862 5.131 50 0 IKAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Cl)c2)c1 ZINC000017246674 557041662 /nfs/dbraw/zinc/04/16/62/557041662.db2.gz KVLDVFFSIFURHU-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000017246922 557041747 /nfs/dbraw/zinc/04/17/47/557041747.db2.gz SALYCPRAXJOHDV-UHFFFAOYSA-N 0 2 432.549 5.408 50 0 IKAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2nc(C(C)(C)C)cs2)cs1 ZINC000033297763 557073188 /nfs/dbraw/zinc/07/31/88/557073188.db2.gz PXQAKTJAXBARMJ-UHFFFAOYSA-N 0 2 427.016 5.932 50 0 IKAALN Cc1ccc(-c2c(O)c(C(=O)Nc3cccc(C(F)(F)F)c3)cc3c2CCCC3=O)cc1 ZINC000112324577 557077778 /nfs/dbraw/zinc/07/77/78/557077778.db2.gz MKPAJOCFCXPHAC-UHFFFAOYSA-N 0 2 439.433 6.158 50 0 IKAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)s1 ZINC000033306450 557085303 /nfs/dbraw/zinc/08/53/03/557085303.db2.gz HGMGVJJNJHSINZ-PKNBQFBNSA-N 0 2 445.566 5.098 50 0 IKAALN O=C(CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S)NC1CCCCCC1 ZINC000004793213 557125534 /nfs/dbraw/zinc/12/55/34/557125534.db2.gz XAVJOQVVUUNZHV-UHFFFAOYSA-N 0 2 429.611 5.283 50 0 IKAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000409415340 557145986 /nfs/dbraw/zinc/14/59/86/557145986.db2.gz BKJDMIIPIYUADJ-IBGZPJMESA-N 0 2 429.859 5.266 50 0 biogenic IKAALN Cc1ccc2nc(-c3ccc(NC(=O)c4c(O)c5ccccc5n(C)c4=O)cc3)sc2c1 ZINC000100658129 557268460 /nfs/dbraw/zinc/26/84/60/557268460.db2.gz GDGWRQSFYHYHDX-UHFFFAOYSA-N 0 2 441.512 5.082 50 0 IKAALN CC(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1 ZINC000101494836 557288733 /nfs/dbraw/zinc/28/87/33/557288733.db2.gz KXKUNCXKBWJAIC-LJQANCHMSA-N 0 2 437.590 5.630 50 0 IKAALN CC(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1 ZINC000101494836 557288737 /nfs/dbraw/zinc/28/87/37/557288737.db2.gz KXKUNCXKBWJAIC-LJQANCHMSA-N 0 2 437.590 5.630 50 0 IKAALN CCc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)cc1 ZINC000101501278 557289904 /nfs/dbraw/zinc/28/99/04/557289904.db2.gz HHBDTJQQSFWHLU-UHFFFAOYSA-N 0 2 432.549 5.144 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1 ZINC000101501654 557289948 /nfs/dbraw/zinc/28/99/48/557289948.db2.gz YGINKHKCJHAJQT-UHFFFAOYSA-N 0 2 438.940 5.235 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)Nc1c(C)cccc1C ZINC000101501541 557289954 /nfs/dbraw/zinc/28/99/54/557289954.db2.gz FZBUZVDLLLDWNQ-UHFFFAOYSA-N 0 2 432.549 5.198 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)Nc1ccccc1C ZINC000101505288 557290116 /nfs/dbraw/zinc/29/01/16/557290116.db2.gz NZYJYQWSYIFNLS-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN Cn1c(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(O)[nH]c1=S ZINC000101766991 557295918 /nfs/dbraw/zinc/29/59/18/557295918.db2.gz XZFBFYZMMIIWCM-INIZCTEOSA-N 0 2 429.954 5.160 50 0 IKAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S ZINC000101766991 557295920 /nfs/dbraw/zinc/29/59/20/557295920.db2.gz XZFBFYZMMIIWCM-INIZCTEOSA-N 0 2 429.954 5.160 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1ccc(Cl)cc1 ZINC000101831316 557300471 /nfs/dbraw/zinc/30/04/71/557300471.db2.gz JILNSFBWHAFUIH-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)Nc1cccc(Cl)c1 ZINC000101831278 557300523 /nfs/dbraw/zinc/30/05/23/557300523.db2.gz JXZRUGRFBIXUAV-UHFFFAOYSA-N 0 2 438.940 5.153 50 0 IKAALN O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000006147118 562946356 /nfs/dbraw/zinc/94/63/56/562946356.db2.gz VTQJCLGKBUKQCU-UHFFFAOYSA-N 0 2 442.349 5.500 50 0 IKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccc(F)c2)cc1 ZINC000008595431 562953465 /nfs/dbraw/zinc/95/34/65/562953465.db2.gz IKJZPZSLIGICJC-QFIPXVFZSA-N 0 2 447.491 5.204 50 0 aggregator IKAALN CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000003220589 568743148 /nfs/dbraw/zinc/74/31/48/568743148.db2.gz VCVNYCFNUBAANL-UHFFFAOYSA-N 0 2 432.549 5.517 50 0 IKAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1NCc1ccc(Cl)cc1 ZINC000003268628 568744471 /nfs/dbraw/zinc/74/44/71/568744471.db2.gz DZAXXAFGGIVNBG-UHFFFAOYSA-N 0 2 438.940 5.005 50 0 IKAALN CCCCCn1c(=O)c2ccc(C(=O)Nc3ccc(OC)c(Cl)c3)cc2[nH]c1=S ZINC000003631169 568752254 /nfs/dbraw/zinc/75/22/54/568752254.db2.gz KVDKLDUHKFKVBQ-UHFFFAOYSA-N 0 2 431.945 5.164 50 0 IKAALN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)C(c1ccccc1)c1ccccc1 ZINC000001268692 568775580 /nfs/dbraw/zinc/77/55/80/568775580.db2.gz MCQUYPBQXPRLHX-UHFFFAOYSA-N 0 2 431.344 5.344 50 0 IKAALN O=S(=O)(Nc1ccccc1)c1ccc(CCc2ncc(C(F)(F)F)cc2Cl)s1 ZINC000001382314 568784146 /nfs/dbraw/zinc/78/41/46/568784146.db2.gz HOPUXDBNFKMCDS-UHFFFAOYSA-N 0 2 446.903 5.401 50 0 IKAALN COc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc(O)cc2)cc1 ZINC000001413271 568790219 /nfs/dbraw/zinc/79/02/19/568790219.db2.gz NKRNOYORVPRFRL-QHCPKHFHSA-N 0 2 431.879 5.194 50 0 IKAALN Cc1ccccc1NC(=O)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 ZINC000001434836 568795769 /nfs/dbraw/zinc/79/57/69/568795769.db2.gz IJPMNHNYLVOHMG-UHFFFAOYSA-N 0 2 441.350 5.786 50 0 IKAALN CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)Nc3ccc(Br)cc3)s2)c1=O ZINC000015671484 568802879 /nfs/dbraw/zinc/80/28/79/568802879.db2.gz VNLGBWKYDGWFKO-UHFFFAOYSA-N 0 2 449.374 5.009 50 0 IKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3ncccc3c2)cc1 ZINC000006101619 568825976 /nfs/dbraw/zinc/82/59/76/568825976.db2.gz VLGAYZVXANZUQN-UHFFFAOYSA-N 0 2 441.516 5.031 50 0 IKAALN CC[C@H](C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000006110713 568828494 /nfs/dbraw/zinc/82/84/94/568828494.db2.gz KGQSZPRCNOTKJV-SFHVURJKSA-N 0 2 446.576 5.996 50 0 IKAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)Nc1cccc(C)c1C ZINC000015858750 568846767 /nfs/dbraw/zinc/84/67/67/568846767.db2.gz WHZSMPPTMPXTLY-UHFFFAOYSA-N 0 2 446.576 5.420 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Cl)c2C)c1 ZINC000015911116 568858464 /nfs/dbraw/zinc/85/84/64/568858464.db2.gz JGSBKELBAKUITP-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN O=S(=O)(Nc1cccc(F)c1)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000065097972 569104358 /nfs/dbraw/zinc/10/43/58/569104358.db2.gz BEVQLSRYCMHSAF-UHFFFAOYSA-N 0 2 435.889 5.058 50 0 IKAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)c1 ZINC000065097986 569104364 /nfs/dbraw/zinc/10/43/64/569104364.db2.gz BEKSPYUUTFFBIF-UHFFFAOYSA-N 0 2 445.953 5.536 50 0 IKAALN CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098096 569104499 /nfs/dbraw/zinc/10/44/99/569104499.db2.gz MJSWHPKKXJFDTO-UHFFFAOYSA-N 0 2 443.525 5.276 50 0 IKAALN O=S(=O)(Nc1cccc(Cl)c1)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1 ZINC000065098030 569104557 /nfs/dbraw/zinc/10/45/57/569104557.db2.gz SBSGNCNAIDBWSD-UHFFFAOYSA-N 0 2 435.889 5.058 50 0 IKAALN CCCCc1ccc(NC(=O)CSc2ccccc2NC(=S)Nc2ccccc2)cc1 ZINC000002544963 569185856 /nfs/dbraw/zinc/18/58/56/569185856.db2.gz VTHKWBDVWOANNP-UHFFFAOYSA-N 0 2 449.645 6.569 50 0 IKAALN O=C(Nc1ccccc1F)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 ZINC000003088969 569213178 /nfs/dbraw/zinc/21/31/78/569213178.db2.gz VHGWIMORDFYWFX-UHFFFAOYSA-N 0 2 445.313 5.616 50 0 IKAALN CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C)ccc1C ZINC000002242421 569213735 /nfs/dbraw/zinc/21/37/35/569213735.db2.gz MONMHWMPPIUCJG-UHFFFAOYSA-N 0 2 448.548 5.190 50 0 IKAALN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@H]3C2=O)cc1 ZINC000245309382 569269848 /nfs/dbraw/zinc/26/98/48/569269848.db2.gz CKHWGQAGHQQPTC-TWJOJJKGSA-N 0 2 434.495 5.199 50 0 IKAALN CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000002398175 569298520 /nfs/dbraw/zinc/29/85/20/569298520.db2.gz PEULLWRXGXPUNX-UHFFFAOYSA-N 0 2 446.576 5.825 50 0 IKAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)c1 ZINC000002405342 569300161 /nfs/dbraw/zinc/30/01/61/569300161.db2.gz PNZXQLLFYGEUKE-UHFFFAOYSA-N 0 2 438.940 5.005 50 0 IKAALN CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000002410791 569300766 /nfs/dbraw/zinc/30/07/66/569300766.db2.gz CPQBMXJDXFLWQA-UHFFFAOYSA-N 0 2 438.940 5.390 50 0 IKAALN Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000002413774 569301107 /nfs/dbraw/zinc/30/11/07/569301107.db2.gz RGWIIQJIRDMGMD-UHFFFAOYSA-N 0 2 438.940 5.444 50 0 IKAALN COc1ccc(-c2c/c(=[NH+]\CCCCCCCCCCC(=O)[O-])c3cc(C)ccc3o2)cc1 ZINC000019911709 569331837 /nfs/dbraw/zinc/33/18/37/569331837.db2.gz WINGXIPGQAZCKZ-XLVZBRSZSA-N 0 2 449.591 6.913 50 0 IKAALN CC1CCC(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)CC1 ZINC000020644040 569374815 /nfs/dbraw/zinc/37/48/15/569374815.db2.gz VQQWKBQUEISASJ-UHFFFAOYSA-N 0 2 441.984 5.069 50 0 IKAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)[C@@H]1C ZINC000020645443 569374822 /nfs/dbraw/zinc/37/48/22/569374822.db2.gz QLDOTHZPOOJCTO-LZJOCLMNSA-N 0 2 439.625 5.504 50 0 IKAALN C[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000020645460 569374852 /nfs/dbraw/zinc/37/48/52/569374852.db2.gz 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