smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1 ZINC000408947746 231134373 /nfs/dbraw/zinc/13/43/73/231134373.db2.gz DATWARLUMQZZLF-VGOFMYFVSA-N 0 2 396.355 2.099 40 10 GECBLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc(C=C2SC(=O)NC2=S)cc1 ZINC000005766561 204149680 /nfs/dbraw/zinc/14/96/80/204149680.db2.gz USPCHTAOOKSIOL-JRZFIGEHSA-N 0 2 394.455 2.458 40 10 GECBLN CC(=C\c1ccccc1)/C=C1\SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O ZINC000008665120 204282956 /nfs/dbraw/zinc/28/29/56/204282956.db2.gz OSEJWEDHCMQAEQ-SAJCGKLUSA-N 0 2 399.453 2.084 40 10 GECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(Cl)c1OC ZINC000409389431 533473386 /nfs/dbraw/zinc/47/33/86/533473386.db2.gz BAAJFMSCGYYAJX-KPKJPENVSA-N 0 2 387.779 2.419 40 10 GECBLN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3O)C2=O)cc1 ZINC000408889543 528226049 /nfs/dbraw/zinc/22/60/49/528226049.db2.gz DXQGEYDERPQHCE-RVDMUPIBSA-N 0 2 380.356 2.235 40 10 GECBLN CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CCOC1=O ZINC000104123351 570297969 /nfs/dbraw/zinc/29/79/69/570297969.db2.gz WZGSRWZGMUIMAK-DPPKGPFUSA-N 0 2 388.405 2.241 40 10 GECBLN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1[N+](=O)[O-] ZINC000059417350 570656200 /nfs/dbraw/zinc/65/62/00/570656200.db2.gz XAPINNWMMUXNNR-NTEUORMPSA-N 0 2 398.350 2.466 40 10 GECBLN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCOCC3)cc2)C1=O ZINC000014133125 570877259 /nfs/dbraw/zinc/87/72/59/570877259.db2.gz OXGWYUHZMQETHX-NBVRZTHBSA-N 0 2 391.427 2.498 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3N3CCOCC3)C2=O)cc1 ZINC000408899392 231126161 /nfs/dbraw/zinc/12/61/61/231126161.db2.gz OXKJUCGUOAELCA-JXAWBTAJSA-N 0 2 391.427 2.498 40 10 GECBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C2=O)c1 ZINC000005337752 204126615 /nfs/dbraw/zinc/12/66/15/204126615.db2.gz YNWMNWNWKUSCSQ-LCYFTJDESA-N 0 2 382.332 2.188 40 10 GECBLN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000006240937 204172320 /nfs/dbraw/zinc/17/23/20/204172320.db2.gz HQXHWFYOZSVAOL-QCDXTXTGSA-N 0 2 387.735 2.438 40 10 GECBLN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2OC(C)=O)C1=O ZINC000408529997 534130288 /nfs/dbraw/zinc/13/02/88/534130288.db2.gz DNWQQOUXILDTDM-KAMYIIQDSA-N 0 2 380.356 2.287 40 10 GECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3)C2=O)cc1 ZINC000408809266 534185412 /nfs/dbraw/zinc/18/54/12/534185412.db2.gz NRKUNNRJYSKFLG-LFIBNONCSA-N 0 2 380.356 2.148 40 10 GECBLN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408905121 231128708 /nfs/dbraw/zinc/12/87/08/231128708.db2.gz TZGYHUNHBAWDTP-MDWZMJQESA-N 0 2 383.385 2.440 40 10 GECBLN CCc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc([N+](=O)[O-])cc2O)C1=O ZINC000408530821 529586311 /nfs/dbraw/zinc/58/63/11/529586311.db2.gz MTFFNXKREXVBGK-JLHYYAGUSA-N 0 2 396.359 2.442 40 10 GECBLN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CN=c1[nH]onc1-c1ccccc1 ZINC000005775537 204151270 /nfs/dbraw/zinc/15/12/70/204151270.db2.gz RZBLCGRRFBQHOO-KAMYIIQDSA-N 0 2 375.344 2.315 40 10 GECBLN CC(=C\c1ccccc1)/C=C1/SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O ZINC000017223168 570943535 /nfs/dbraw/zinc/94/35/35/570943535.db2.gz OSEJWEDHCMQAEQ-OOHIBURESA-N 0 2 399.453 2.084 40 10 GECBLN COC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408526971 534185243 /nfs/dbraw/zinc/18/52/43/534185243.db2.gz DNTCDONGIIMKTA-WJDWOHSUSA-N 0 2 395.371 2.061 40 10 GECBLN CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000408799302 528333881 /nfs/dbraw/zinc/33/38/81/528333881.db2.gz KFDPOXSDPCIOFC-MHWRWJLKSA-N 0 2 382.372 2.466 40 10 GECBLN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408951780 528369687 /nfs/dbraw/zinc/36/96/87/528369687.db2.gz MPNGMHAOOKAZCR-OQLLNIDSSA-N 0 2 380.356 2.480 40 10 GECBLN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(O)c(O)c1 ZINC000016493769 570926574 /nfs/dbraw/zinc/92/65/74/570926574.db2.gz ZODHHONVOUZENQ-UHFFFAOYSA-N 0 2 394.412 2.495 40 10 GECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)cc1 ZINC000005475577 204134918 /nfs/dbraw/zinc/13/49/18/204134918.db2.gz WDLQTZVYIQIJDT-GDNBJRDFSA-N 0 2 382.372 2.466 40 10 GECBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1F ZINC000409395319 231201189 /nfs/dbraw/zinc/20/11/89/231201189.db2.gz MFVMGWPXEMEKER-LFIBNONCSA-N 0 2 380.379 2.487 40 10 GECBLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc(C=C2SC(=O)NC2=S)cc1 ZINC000005766574 204150834 /nfs/dbraw/zinc/15/08/34/204150834.db2.gz USPCHTAOOKSIOL-QFQXNISHSA-N 0 2 394.455 2.458 40 10 GECBLN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OC ZINC000408954702 533387329 /nfs/dbraw/zinc/38/73/29/533387329.db2.gz SHRZOMZMEPEBRX-MDWZMJQESA-N 0 2 396.355 2.099 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([N+](=O)[O-])cc3O)C2=O)c(C)c1 ZINC000018046427 570950161 /nfs/dbraw/zinc/95/01/61/570950161.db2.gz INAQDBZXANLILQ-UKTHLTGXSA-N 0 2 396.359 2.496 40 10 GECBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)ccc1O ZINC000408951942 231134650 /nfs/dbraw/zinc/13/46/50/231134650.db2.gz MYQRTOOTGXYXLK-WUXMJOGZSA-N 0 2 386.747 2.441 40 10 GECBLN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(Br)o1 ZINC000409200737 231179127 /nfs/dbraw/zinc/17/91/27/231179127.db2.gz KAFFAZNDWVQWJY-YRNVUSSQSA-N 0 2 377.150 2.414 40 10 GECBLN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1 ZINC000408878316 528226167 /nfs/dbraw/zinc/22/61/67/528226167.db2.gz AFXSHYITQYPTAG-LFIBNONCSA-N 0 2 380.356 2.235 40 10 GECBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNNc3ccc(C)cc3)C2=O)cc1 ZINC000408526628 528482339 /nfs/dbraw/zinc/48/23/39/528482339.db2.gz BTSWRYITFDJCQX-SFQUDFHCSA-N 0 2 380.404 2.477 40 10 GECBLN COc1c(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cccc1[N+](=O)[O-] ZINC000408903078 231127272 /nfs/dbraw/zinc/12/72/72/231127272.db2.gz OTHYVCAYAVRAIF-UKTHLTGXSA-N 0 2 385.307 2.409 40 10 GECBLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccccc1N1CCOCC1 ZINC000408903290 231127637 /nfs/dbraw/zinc/12/76/37/231127637.db2.gz QIMOOWZJBYKQFQ-LGMDPLHJSA-N 0 2 395.390 2.329 40 10 GECBLN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408912970 533554416 /nfs/dbraw/zinc/55/44/16/533554416.db2.gz IWTJMVPLOGMTDH-CXUHLZMHSA-N 0 2 398.346 2.044 40 10 GECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000408937161 570687291 /nfs/dbraw/zinc/68/72/91/570687291.db2.gz MOWLZNFWDMQIPY-NTEUORMPSA-N 0 2 397.343 2.366 40 10 GECBLN Cc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C1=O)OCO2 ZINC000408951634 231135017 /nfs/dbraw/zinc/13/50/17/231135017.db2.gz MCKPLTIXEGRXBI-WLRTZDKTSA-N 0 2 394.339 2.119 40 10 GECBLN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000409202615 231178887 /nfs/dbraw/zinc/17/88/87/231178887.db2.gz SDWUOBZOUXAOLW-RIYZIHGNSA-N 0 2 382.288 2.169 40 10 GECBLN CCc1cc(Br)ccc1N1C(=O)NC(=O)C(=CNC(C)C)C1=O ZINC000408535950 529509423 /nfs/dbraw/zinc/50/94/23/529509423.db2.gz UUZKEKUISUJXCZ-XYOKQWHBSA-N 0 2 380.242 2.476 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4[nH]c(=O)[nH]c4c3)C2=O)cc1C ZINC000018157986 207094285 /nfs/dbraw/zinc/09/42/85/207094285.db2.gz ISSFVIIGCVFUDS-NTEUORMPSA-N 0 2 391.387 2.052 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4[nH]c(=O)[nH]c4c3)C2=O)cc1C ZINC000100947701 136189377 /nfs/dbraw/zinc/18/93/77/136189377.db2.gz ISSFVIIGCVFUDS-ZROIWOOFSA-N 0 2 391.387 2.464 40 10 GECBLN COc1ccc(N2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000408962336 533994079 /nfs/dbraw/zinc/99/40/79/533994079.db2.gz HMWYWWBGTMCICD-MDWZMJQESA-N 0 2 399.384 2.140 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C)cc3[N+](=O)[O-])C2=O)cc1 ZINC000408529288 533997132 /nfs/dbraw/zinc/99/71/32/533997132.db2.gz HJVLZQXYNJEGIJ-UVTDQMKNSA-N 0 2 396.359 2.491 40 10 GECBLN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000104090670 570297539 /nfs/dbraw/zinc/29/75/39/570297539.db2.gz KANOSDATHMBFNI-MRCUWXFGSA-N 0 2 387.381 2.081 40 10 GECBLN COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000035973940 570559154 /nfs/dbraw/zinc/55/91/54/570559154.db2.gz SRXFPIJCISVZRP-XGICHPGQSA-N 0 2 389.751 2.424 40 10 GECBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408952319 231135409 /nfs/dbraw/zinc/13/54/09/231135409.db2.gz NFGLCANGYHJRCQ-NTUHNPAUSA-N 0 2 396.355 2.099 40 10 GECBLN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O)c(OC)c2)C1=O ZINC000409226266 231183894 /nfs/dbraw/zinc/18/38/94/231183894.db2.gz MLIPUJBZUFEBAS-JLHYYAGUSA-N 0 2 382.372 2.466 40 10 GECBLN COc1ccc(NNC=C2C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000408530653 534187091 /nfs/dbraw/zinc/18/70/91/534187091.db2.gz JLBLETUKDDACDK-LFIBNONCSA-N 0 2 380.404 2.395 40 10 GECBLN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408804169 528369244 /nfs/dbraw/zinc/36/92/44/528369244.db2.gz CTICIXGXEWKBFS-XNTDXEJSSA-N 0 2 382.372 2.466 40 10 GECBLN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000003040835 570723011 /nfs/dbraw/zinc/72/30/11/570723011.db2.gz IDKRSUVSJPUJCF-YRNVUSSQSA-N 0 2 378.138 2.412 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000408535460 533996273 /nfs/dbraw/zinc/99/62/73/533996273.db2.gz STPAORWBCGZBNU-GDNBJRDFSA-N 0 2 382.332 2.182 40 10 GECBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C1=O ZINC000408528749 534129334 /nfs/dbraw/zinc/12/93/34/534129334.db2.gz IDXWPANXRSBDOP-JLHYYAGUSA-N 0 2 382.332 2.182 40 10 GECBLN COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc(C)cc3)C1=O)OCO2 ZINC000408968180 533152751 /nfs/dbraw/zinc/15/27/51/533152751.db2.gz ZVQMSCCXQBBWED-VGOFMYFVSA-N 0 2 380.356 2.399 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(NC(C)=O)c3)C2=O)cc1 ZINC000408529849 533996688 /nfs/dbraw/zinc/99/66/88/533996688.db2.gz IDGHHXJPDRXVAH-BOPFTXTBSA-N 0 2 394.387 2.232 40 10 GECBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc([N+](=O)[O-])c(C)c2)C1=O ZINC000408533513 534129777 /nfs/dbraw/zinc/12/97/77/534129777.db2.gz SUTHNMDWIYALQY-JLHYYAGUSA-N 0 2 396.359 2.491 40 10 GECBLN COc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O ZINC000408912293 231129855 /nfs/dbraw/zinc/12/98/55/231129855.db2.gz FABHZMFDVOMZEP-RIYZIHGNSA-N 0 2 385.307 2.409 40 10 GECBLN COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc(F)cc3)C1=O)OCO2 ZINC000408962026 533152443 /nfs/dbraw/zinc/15/24/43/533152443.db2.gz FQWGIDAMSYBCJR-AWNIVKPZSA-N 0 2 384.319 2.229 40 10 GECBLN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(Br)cn1 ZINC000006474566 136195144 /nfs/dbraw/zinc/19/51/44/136195144.db2.gz CDFWSYRLXOSVKP-XFXZXTDPSA-N 0 2 387.193 2.423 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC(C)=O)C2=O)cc1 ZINC000408536554 533996444 /nfs/dbraw/zinc/99/64/44/533996444.db2.gz RZGRAMREQFBTJR-WJDWOHSUSA-N 0 2 380.356 2.287 40 10 GECBLN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408948374 529775099 /nfs/dbraw/zinc/77/50/99/529775099.db2.gz FUNBKEWUDAUTBC-OQLLNIDSSA-N 0 2 379.372 2.148 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNNc3ccccc3Cl)C2=O)cc1 ZINC000408535578 533997094 /nfs/dbraw/zinc/99/70/94/533997094.db2.gz YZDGVCAWRFBZEC-RAXLEYEMSA-N 0 2 386.795 2.432 40 10 GECBLN CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O ZINC000408956063 528627128 /nfs/dbraw/zinc/62/71/28/528627128.db2.gz VTZSWXLMUIEZSA-MDWZMJQESA-N 0 2 396.355 2.186 40 10 GECBLN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408741713 231110923 /nfs/dbraw/zinc/11/09/23/231110923.db2.gz RRMGQCUJWMENIK-JYRVWZFOSA-N 0 2 397.343 2.278 40 10 GECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1 ZINC000409135100 231169401 /nfs/dbraw/zinc/16/94/01/231169401.db2.gz PTKTWNNHWHXZNL-FOWTUZBSSA-N 0 2 395.390 2.329 40 10 GECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC)c3O)C2=O)cc1 ZINC000019533431 136202362 /nfs/dbraw/zinc/20/23/62/136202362.db2.gz LQMDOIVJKCIZNC-PTNGSMBKSA-N 0 2 382.372 2.466 40 10 GECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3O)C2=O)cc1 ZINC000408886192 528482488 /nfs/dbraw/zinc/48/24/88/528482488.db2.gz ITTXUKRWGRRODI-MHWRWJLKSA-N 0 2 382.372 2.466 40 10 GECBLN COc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000408903796 231126767 /nfs/dbraw/zinc/12/67/67/231126767.db2.gz ZJTRYJKWZDTWKK-NTEUORMPSA-N 0 2 385.307 2.409 40 10 GECBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000408801790 231115393 /nfs/dbraw/zinc/11/53/93/231115393.db2.gz BRSKJOIXCQYKTM-RIYZIHGNSA-N 0 2 397.343 2.278 40 10 GECBLN COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1 ZINC000408952579 534223937 /nfs/dbraw/zinc/22/39/37/534223937.db2.gz OJKPCMOVUBBDMC-RIYZIHGNSA-N 0 2 396.355 2.099 40 10 GECBLN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000409119862 231166102 /nfs/dbraw/zinc/16/61/02/231166102.db2.gz UDUXHXVNKBIJCU-DTQAZKPQSA-N 0 2 395.390 2.329 40 10 GECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC)c3)C2=O)cc1 ZINC000001174679 209309773 /nfs/dbraw/zinc/30/97/73/209309773.db2.gz GXRZWAQLCLALQV-WJDWOHSUSA-N 0 2 380.356 2.148 40 10 GECBLN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000104090650 570297462 /nfs/dbraw/zinc/29/74/62/570297462.db2.gz QZSFRVURQJOQBW-HNENSFHCSA-N 0 2 393.410 2.143 40 10 GECBLN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000409209284 231181624 /nfs/dbraw/zinc/18/16/24/231181624.db2.gz IORQJKCRSBJIHK-RIYZIHGNSA-N 0 2 382.288 2.169 40 10 GECBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)OCO4)C2=O)c1 ZINC000100132091 136189027 /nfs/dbraw/zinc/18/90/27/136189027.db2.gz LZTPRQHDJKJPMT-ZROIWOOFSA-N 0 2 381.344 2.003 40 10 GECBLN Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000408964380 534821114 /nfs/dbraw/zinc/82/11/14/534821114.db2.gz RFCWEGJJXILDCN-XYOKQWHBSA-N 0 2 383.385 2.440 40 10 GECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1O ZINC000013425320 535659156 /nfs/dbraw/zinc/65/91/56/535659156.db2.gz JQKOPTXJJMPRIZ-NTUHNPAUSA-N 0 2 396.355 2.186 40 10 GECBLN COc1cc(N2CCCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O ZINC000409396412 532954006 /nfs/dbraw/zinc/95/40/06/532954006.db2.gz YEHZSSJVKCRRAF-SFQUDFHCSA-N 0 2 392.415 2.357 40 10 GECBLN COC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000103518266 136196582 /nfs/dbraw/zinc/19/65/82/136196582.db2.gz ODAKOQGHDIFQJK-LFIBNONCSA-N 0 2 394.383 2.213 40 10 GECBLN C#CCOc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000033366380 570645307 /nfs/dbraw/zinc/64/53/07/570645307.db2.gz DONYWFOHLODXMR-GDNBJRDFSA-N 0 2 393.355 2.077 40 10 GECBLN CC(=C/c1ccccc1)/C=C1\SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O ZINC000001637174 209335821 /nfs/dbraw/zinc/33/58/21/209335821.db2.gz OSEJWEDHCMQAEQ-VQHBBHOASA-N 0 2 399.453 2.084 40 10 GECBLN O=C1Nc2ccccc2/C1=C1\C(=O)NN(c2cccc(Br)c2)C1=O ZINC000001084640 209298690 /nfs/dbraw/zinc/29/86/90/209298690.db2.gz OHJHTYUYGIQFIJ-YPKPFQOOSA-N 0 2 384.189 2.233 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([N+](=O)[O-])cc3O)C2=O)c(C)c1 ZINC000100958886 136189358 /nfs/dbraw/zinc/18/93/58/136189358.db2.gz INAQDBZXANLILQ-LCYFTJDESA-N 0 2 396.359 2.496 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([N+](=O)[O-])c(C)c3)C2=O)cc1 ZINC000408538748 533996712 /nfs/dbraw/zinc/99/67/12/533996712.db2.gz QDGWNKJGSMCRNH-GDNBJRDFSA-N 0 2 396.359 2.491 40 10 GECBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc3[nH]c(=O)[nH]c3c2)C1=O ZINC000408536871 534821359 /nfs/dbraw/zinc/82/13/59/534821359.db2.gz BPAURXNBZKNXCO-FMIVXFBMSA-N 0 2 377.360 2.156 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4[nH]c(=O)[nH]c4c3)C2=O)c(C)c1 ZINC000408527089 231050038 /nfs/dbraw/zinc/05/00/38/231050038.db2.gz DYOVKURDXWSVSC-UKTHLTGXSA-N 0 2 391.387 2.464 40 10 GECBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1C ZINC000408947295 231133744 /nfs/dbraw/zinc/13/37/44/231133744.db2.gz BUDHTSMVSPONGQ-RIYZIHGNSA-N 0 2 380.356 2.399 40 10 GECBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409395124 231201241 /nfs/dbraw/zinc/20/12/41/231201241.db2.gz KDIPUAVUOCCFIZ-RVDMUPIBSA-N 0 2 380.379 2.487 40 10 GECBLN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCc1nc2ccccc2[nH]1 ZINC000019691338 210280761 /nfs/dbraw/zinc/28/07/61/210280761.db2.gz IVPZCVUKQQMNSN-LCYFTJDESA-N 0 2 395.806 2.473 40 10 GECBLN CCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccccc3)C1=O)OCO2 ZINC000409114059 528338008 /nfs/dbraw/zinc/33/80/08/528338008.db2.gz IJRIRCYPPVDVQC-ZSOIEALJSA-N 0 2 380.356 2.480 40 10 GECBLN CCn1nc(C)c(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1C ZINC000408757916 570549682 /nfs/dbraw/zinc/54/96/82/570549682.db2.gz SERVFPIJMMIUCC-GDNBJRDFSA-N 0 2 383.408 2.107 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)oc(=O)n4C)C2=O)cc1 ZINC000016292708 570921137 /nfs/dbraw/zinc/92/11/37/570921137.db2.gz KVVAQRBXVRNHQY-UVTDQMKNSA-N 0 2 392.371 2.019 40 10 GECBLN Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)NC2=S)c1 ZINC000408961780 231135769 /nfs/dbraw/zinc/13/57/69/231135769.db2.gz DZPQRQJMLSCVRY-MDWZMJQESA-N 0 2 383.385 2.440 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3OC)OCO4)C2=O)cc1 ZINC000001420974 212060600 /nfs/dbraw/zinc/06/06/00/212060600.db2.gz XZHONRWAHOAFGC-VGOFMYFVSA-N 0 2 396.355 2.099 40 10 GECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc2c1OCO2 ZINC000408964031 533473271 /nfs/dbraw/zinc/47/32/71/533473271.db2.gz FGIAIYHFHFRNCD-VGOFMYFVSA-N 0 2 380.356 2.399 40 10 GECBLN Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1[N+](=O)[O-] ZINC000408853145 534248230 /nfs/dbraw/zinc/24/82/30/534248230.db2.gz MAIUDJLYRZZART-AWNIVKPZSA-N 0 2 395.327 2.298 40 10 GECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OC ZINC000408804331 528195823 /nfs/dbraw/zinc/19/58/23/528195823.db2.gz XQCUIHUJPNOFFK-XNTDXEJSSA-N 0 2 382.372 2.466 40 10 GECBLN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408942616 231134285 /nfs/dbraw/zinc/13/42/85/231134285.db2.gz ZSPBSHOYROKXJC-NTEUORMPSA-N 0 2 382.288 2.169 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNNc3cccc(Cl)c3)C2=O)cc1 ZINC000408528641 533996110 /nfs/dbraw/zinc/99/61/10/533996110.db2.gz HYRXPLCSCRRNLC-GDNBJRDFSA-N 0 2 386.795 2.432 40 10 GECBLN COc1ccccc1NNC=C1C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O ZINC000408538485 534188896 /nfs/dbraw/zinc/18/88/96/534188896.db2.gz NSUZSCGHOXZCFJ-SDNWHVSQSA-N 0 2 380.404 2.395 40 10 GECBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)cc1 ZINC000005791358 536184014 /nfs/dbraw/zinc/18/40/14/536184014.db2.gz MNMNRHPKKIRIRA-LGMDPLHJSA-N 0 2 395.415 2.345 40 10 GECBLN COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(C)c3)C1=O)OCO2 ZINC000409074977 533151888 /nfs/dbraw/zinc/15/18/88/533151888.db2.gz WAHUGSVKMQFBTQ-AUWJEWJLSA-N 0 2 380.356 2.399 40 10 GECBLN Cc1ccc(N2NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1C ZINC000005618123 570449227 /nfs/dbraw/zinc/44/92/27/570449227.db2.gz FYKUTQMGKSGWBF-NSIKDUERSA-N 0 2 381.344 2.402 40 10 GECBLN Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408596290 231073028 /nfs/dbraw/zinc/07/30/28/231073028.db2.gz RYDZKCZYVSEEMZ-LICLKQGHSA-N 0 2 382.420 2.137 40 10 GECBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1[N+](=O)[O-] ZINC000408911970 231129328 /nfs/dbraw/zinc/12/93/28/231129328.db2.gz PFDDUYRYQQGJBP-NTUHNPAUSA-N 0 2 385.307 2.409 40 10 GECBLN COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccccc3F)C1=O)OCO2 ZINC000409069749 533152600 /nfs/dbraw/zinc/15/26/00/533152600.db2.gz WDPQZXGKOYRYKH-WDZFZDKYSA-N 0 2 384.319 2.229 40 10 GECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC)C2=O)cc1 ZINC000408802909 534185218 /nfs/dbraw/zinc/18/52/18/534185218.db2.gz JBPSIILLVJKIDC-RVDMUPIBSA-N 0 2 380.356 2.148 40 10 GECBLN COC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000408528061 534185468 /nfs/dbraw/zinc/18/54/68/534185468.db2.gz FAUQFRHAOQWBJE-SDNWHVSQSA-N 0 2 395.371 2.061 40 10 GECBLN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)cc1O ZINC000000910366 531499996 /nfs/dbraw/zinc/49/99/96/531499996.db2.gz DFMYIYQSNNHFFR-NTUHNPAUSA-N 0 2 375.178 2.322 40 10 GECBLN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000005569771 570446719 /nfs/dbraw/zinc/44/67/19/570446719.db2.gz PKPRYGGWLRXXBY-XGICHPGQSA-N 0 2 387.735 2.438 40 10 GECBLN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)c1O ZINC000005879699 570460049 /nfs/dbraw/zinc/46/00/49/570460049.db2.gz GYJXCSBHGVYUKK-MLPAPPSSSA-N 0 2 389.751 2.424 40 10 GECBLN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408777744 570684300 /nfs/dbraw/zinc/68/43/00/570684300.db2.gz HQBDAJDGNOTPFS-GZTJUZNOSA-N 0 2 394.383 2.213 40 10 GECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000409092846 231157975 /nfs/dbraw/zinc/15/79/75/231157975.db2.gz ZSNBQCYXQHLAKF-NBVRZTHBSA-N 0 2 377.400 2.190 40 10 GECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc2c1OCO2 ZINC000408960782 533472556 /nfs/dbraw/zinc/47/25/56/533472556.db2.gz IXKOJPLPIMRUGB-AWNIVKPZSA-N 0 2 384.319 2.229 40 10 GECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000408739985 533473174 /nfs/dbraw/zinc/47/31/74/533473174.db2.gz HGZZHZRLDRSGAN-NTUHNPAUSA-N 0 2 397.343 2.284 40 10 GECBLN CC(/C=C1/SC(=S)N(C=C2C(=O)NC(=O)NC2=O)C1=O)=C/c1ccccc1 ZINC000005502706 570443398 /nfs/dbraw/zinc/44/33/98/570443398.db2.gz OSEJWEDHCMQAEQ-DOLWDEDMSA-N 0 2 399.453 2.084 40 10 GECBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 ZINC000408803172 231115220 /nfs/dbraw/zinc/11/52/20/231115220.db2.gz LZQMSANJMHKSLL-OVCLIPMQSA-N 0 2 397.343 2.278 40 10 GECBLN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OC)c(O)c2)C1=O ZINC000409235870 231185881 /nfs/dbraw/zinc/18/58/81/231185881.db2.gz CWUXWRRZZIFCEQ-JLHYYAGUSA-N 0 2 382.372 2.466 40 10 GECBLN COc1cc(Cl)c(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc1OC ZINC000409394057 533924747 /nfs/dbraw/zinc/92/47/47/533924747.db2.gz VALSLZWAEIFGPN-KPKJPENVSA-N 0 2 387.779 2.419 40 10 GECBLN COCCCNC(=O)NC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000006735249 570491317 /nfs/dbraw/zinc/49/13/17/570491317.db2.gz MLAQBDSMYLBFEX-QINSGFPZSA-N 0 2 396.403 2.483 40 10 GECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNNc3ccc([N+](=O)[O-])cc3)C2=O)cc1C ZINC000408527959 231050225 /nfs/dbraw/zinc/05/02/25/231050225.db2.gz GWKHMFNXUDTFPF-MHWRWJLKSA-N 0 2 395.375 2.295 40 10 GECBLN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000408942232 231134202 /nfs/dbraw/zinc/13/42/02/231134202.db2.gz YHLCIEDRKHAUPL-NTEUORMPSA-N 0 2 382.288 2.169 40 10 GECBLN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1SC(=O)NC1=O)CCCC2 ZINC000026770220 531620037 /nfs/dbraw/zinc/62/00/37/531620037.db2.gz JPARSFMECHTNPL-SNVBAGLBSA-N 0 2 382.463 2.484 40 10 GECBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000409393998 231200718 /nfs/dbraw/zinc/20/07/18/231200718.db2.gz UDDZEMYCQOGZEI-YRNVUSSQSA-N 0 2 388.177 2.216 40 10 GECBLN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1SC(=O)NC1=O)CCCC2 ZINC000026770217 531619752 /nfs/dbraw/zinc/61/97/52/531619752.db2.gz JPARSFMECHTNPL-JTQLQIEISA-N 0 2 382.463 2.484 40 10 GECBLN CCc1nnc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)s1 ZINC000013564313 136201148 /nfs/dbraw/zinc/20/11/48/136201148.db2.gz RDPGNFWHLLQSMO-YFHOEESVSA-N 0 2 377.813 2.333 40 10 GECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(C)=O)cc3)C2=O)cc1 ZINC000408536967 533996908 /nfs/dbraw/zinc/99/69/08/533996908.db2.gz BSBMNJQHYIUGRW-BOPFTXTBSA-N 0 2 379.372 2.477 40 10 GECBLN CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)CCOC1=O ZINC000104123356 570298076 /nfs/dbraw/zinc/29/80/76/570298076.db2.gz WZGSRWZGMUIMAK-UFVMTTLYSA-N 0 2 388.405 2.241 40 10 GECBLN