smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccccc1 ZINC000004755789 462636276 /nfs/dbraw/zinc/63/62/76/462636276.db2.gz FLIYDQCLZJPTMV-VGSSETLESA-N 0 2 342.380 2.230 50 30 EEEALN O=C(C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccccc1 ZINC000004755789 462636288 /nfs/dbraw/zinc/63/62/88/462636288.db2.gz FLIYDQCLZJPTMV-VGSSETLESA-N 0 2 342.380 2.230 50 30 EEEALN CCOc1ccc(NC(=O)CC2S/C(=N/N=C(C)C)NC2=O)cc1 ZINC000006499642 462688464 /nfs/dbraw/zinc/68/84/64/462688464.db2.gz QHUJOIRRUFHKRT-ZDUSSCGKSA-N 0 2 348.428 2.397 50 30 EEEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C(C)C)NC2=O)cc1 ZINC000006499642 462688468 /nfs/dbraw/zinc/68/84/68/462688468.db2.gz QHUJOIRRUFHKRT-ZDUSSCGKSA-N 0 2 348.428 2.397 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000013471217 462894872 /nfs/dbraw/zinc/89/48/72/462894872.db2.gz UEPRAXTWCPGZBP-PXAAABLISA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1\S[C@@H](CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000013471217 462894878 /nfs/dbraw/zinc/89/48/78/462894878.db2.gz UEPRAXTWCPGZBP-PXAAABLISA-N 0 2 343.355 2.176 50 30 EEEALN CCOC(=O)c1cnc(N=NCc2cc([N+](=O)[O-])ccc2O)nc1C ZINC000103900164 463406856 /nfs/dbraw/zinc/40/68/56/463406856.db2.gz UXWOYYZIAPHUBI-REZTVBANSA-N 0 2 345.315 2.022 50 30 EEEALN COc1ccc(CNC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000337780 524016868 /nfs/dbraw/zinc/01/68/68/524016868.db2.gz NEHHOFVWXIHEJT-UHFFFAOYSA-N 0 2 334.397 2.396 50 30 EEEALN N#Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c(N)[nH]c1=O ZINC000004002836 462626827 /nfs/dbraw/zinc/62/68/27/462626827.db2.gz CWCRVQGCZGXODW-UHFFFAOYSA-N 0 2 343.286 2.093 50 30 EEEALN CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000102970764 463393299 /nfs/dbraw/zinc/39/32/99/463393299.db2.gz VJXREUVHQVURMO-XTKXOIQPSA-N 0 2 330.336 2.322 50 30 EEEALN O=C(NCC/[NH+]=C/c1ccccc1)c1c(=O)oc2ccccc2c1[O-] ZINC000003110461 462611694 /nfs/dbraw/zinc/61/16/94/462611694.db2.gz CQWFAZMSWLNWPF-UDWIEESQSA-N 0 2 336.347 2.348 50 30 EEEALN CCC[C@H](C#N)NC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000103469600 463403716 /nfs/dbraw/zinc/40/37/16/463403716.db2.gz PNZQUXPOWDYSRU-LLVKDONJSA-N 0 2 330.413 2.127 50 30 EEEALN Cc1nc2c(cnn2C(C)C)cc1C(O)=C(C#N)C(=O)N1CCCC1 ZINC000102004407 463383982 /nfs/dbraw/zinc/38/39/82/463383982.db2.gz VZWYOZGSELFVFX-HNNXBMFYSA-N 0 2 339.399 2.266 50 30 EEEALN CC(=O)c1ccc(NC(=O)CC2SC(=NCC(C)C)NC2=O)cc1 ZINC000036308402 518364097 /nfs/dbraw/zinc/36/40/97/518364097.db2.gz GCIBVNPBTIJDMG-AWEZNQCLSA-N 0 2 347.440 2.461 50 30 EEEALN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(=NCC(C)C)NC2=O)cc1 ZINC000036308402 518364102 /nfs/dbraw/zinc/36/41/02/518364102.db2.gz GCIBVNPBTIJDMG-AWEZNQCLSA-N 0 2 347.440 2.461 50 30 EEEALN CCN(CC)c1ccc(CN=Nc2nn[nH]n2)cc1Br ZINC000004046601 462626466 /nfs/dbraw/zinc/62/64/66/462626466.db2.gz XRJKPUQEJNYDLK-RIYZIHGNSA-N 0 2 338.213 2.254 50 30 EEEALN CCN(CC)c1ccc(C=[NH+]Nc2nnn[n-]2)cc1Br ZINC000004046601 462626470 /nfs/dbraw/zinc/62/64/70/462626470.db2.gz XRJKPUQEJNYDLK-RIYZIHGNSA-N 0 2 338.213 2.254 50 30 EEEALN COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc(OC)c1O ZINC000013125156 462886155 /nfs/dbraw/zinc/88/61/55/462886155.db2.gz NCXJIWTVFHYSKF-SNAWJCMRSA-N 0 2 332.308 2.273 50 30 EEEALN COc1ccc(NC(O)=NS(=O)(=O)c2cccs2)c(OC)c1 ZINC000071769443 463424959 /nfs/dbraw/zinc/42/49/59/463424959.db2.gz KKRXFBNMQPLDOP-UHFFFAOYSA-N 0 2 342.398 2.480 50 30 EEEALN CC(C)(C)c1ccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)cc1 ZINC000005238336 462650940 /nfs/dbraw/zinc/65/09/40/462650940.db2.gz VRVMMXRLFZIWSC-UHFFFAOYSA-N 0 2 342.424 2.183 50 30 EEEALN CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000102970766 463393522 /nfs/dbraw/zinc/39/35/22/463393522.db2.gz VJXREUVHQVURMO-WVRJYTFGSA-N 0 2 330.336 2.322 50 30 EEEALN N#Cc1c(=O)[nH]c(SCC(=O)NC2CCCC2)nc1-c1ccco1 ZINC000033325300 463421418 /nfs/dbraw/zinc/42/14/18/463421418.db2.gz KGWALTNVDNOQMU-UHFFFAOYSA-N 0 2 344.396 2.052 50 30 EEEALN CC/N=C1/SC(CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000100203684 219094147 /nfs/dbraw/zinc/09/41/47/219094147.db2.gz CIALLNFFNNQVLC-WMQDPJMESA-N 0 2 330.413 2.227 50 30 EEEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000100203684 219094148 /nfs/dbraw/zinc/09/41/48/219094148.db2.gz CIALLNFFNNQVLC-WMQDPJMESA-N 0 2 330.413 2.227 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000021850469 212256383 /nfs/dbraw/zinc/25/63/83/212256383.db2.gz NVZJXSARVOWIQW-JITTUONFSA-N 0 2 329.784 2.367 50 30 EEEALN C/N=C1\S[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000021850469 212256386 /nfs/dbraw/zinc/25/63/86/212256386.db2.gz NVZJXSARVOWIQW-JITTUONFSA-N 0 2 329.784 2.367 50 30 EEEALN CC(=O)N1NC(=N)C(=NNc2ccc(Cl)c(C(F)(F)F)c2)C1=N ZINC000005830659 462669560 /nfs/dbraw/zinc/66/95/60/462669560.db2.gz JAVMYLFZAAIZKO-KOOQCRTASA-N 0 2 346.700 2.448 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000100880426 219109931 /nfs/dbraw/zinc/10/99/31/219109931.db2.gz UEPRAXTWCPGZBP-SBGIHMHXSA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1/S[C@H](CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000100880426 219109933 /nfs/dbraw/zinc/10/99/33/219109933.db2.gz UEPRAXTWCPGZBP-SBGIHMHXSA-N 0 2 343.355 2.176 50 30 EEEALN CCCCNC(O)=NS(=O)(=O)c1ccc(Br)cc1 ZINC000040116216 213268271 /nfs/dbraw/zinc/26/82/71/213268271.db2.gz KLOWSURKNGZRKF-UHFFFAOYSA-N 0 2 335.223 2.442 50 30 EEEALN O=C(C[C@H]1SC(=NN=Cc2ccco2)NC1=O)c1ccccc1 ZINC000006060738 462676424 /nfs/dbraw/zinc/67/64/24/462676424.db2.gz HMNKKFOJEBYMOT-NGWPFTMJSA-N 0 2 327.365 2.474 50 30 EEEALN O=C(CC1SC(=NN=Cc2ccco2)NC1=O)c1ccccc1 ZINC000006060738 462676436 /nfs/dbraw/zinc/67/64/36/462676436.db2.gz HMNKKFOJEBYMOT-NGWPFTMJSA-N 0 2 327.365 2.474 50 30 EEEALN C[C@@H](C(=O)[C@@H](C#N)C(=O)NC1CCCC1)[N@H+]1CCc2ccccc2C1 ZINC000101831574 463382792 /nfs/dbraw/zinc/38/27/92/463382792.db2.gz ZBZQSMAWLHGNEC-KBXCAEBGSA-N 0 2 339.439 2.201 50 30 EEEALN COc1ccccc1NC(=O)CC1S/C(=N\CC(C)C)NC1=O ZINC000006887631 524602338 /nfs/dbraw/zinc/60/23/38/524602338.db2.gz ACBLSCLZEDAOHP-CYBMUJFWSA-N 0 2 335.429 2.267 50 30 EEEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N\CC(C)C)NC1=O ZINC000006887631 524602348 /nfs/dbraw/zinc/60/23/48/524602348.db2.gz ACBLSCLZEDAOHP-CYBMUJFWSA-N 0 2 335.429 2.267 50 30 EEEALN COCCn1c(C(O)=C(C#N)C(=O)N2CCCC2)cc2ccccc21 ZINC000101372431 463377873 /nfs/dbraw/zinc/37/78/73/463377873.db2.gz XJXSPZRALGBDCS-OAHLLOKOSA-N 0 2 339.395 2.233 50 30 EEEALN Cc1ccc(S(=O)(=O)N=C(O)NCc2ccc3c(c2)OCO3)cc1 ZINC000000503338 462568354 /nfs/dbraw/zinc/56/83/54/462568354.db2.gz AOHPCYBJCBKEAX-UHFFFAOYSA-N 0 2 348.380 2.116 50 30 EEEALN C/C(=N\O)c1cc([N+](=O)[O-])ccc1Sc1ncnc(N(C)C)c1N ZINC000017241930 462996972 /nfs/dbraw/zinc/99/69/72/462996972.db2.gz CQXQBRJRJNEFIO-QGMBQPNBSA-N 0 2 348.388 2.382 50 30 EEEALN N#Cc1ccccc1S(=O)(=O)Nc1ccccc1N1CCCC1=O ZINC000028809937 463232917 /nfs/dbraw/zinc/23/29/17/463232917.db2.gz DZAIZLHESWEEBQ-UHFFFAOYSA-N 0 2 341.392 2.486 50 30 EEEALN COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CC(C)C)c2)c1 ZINC000014141135 211693321 /nfs/dbraw/zinc/69/33/21/211693321.db2.gz LQWPZTCCHFRNDU-UHFFFAOYSA-N 0 2 326.352 2.321 50 30 EEEALN C=CCc1cc(C[N@@H+]2CCO[C@H](C(=O)[O-])C2)cc(OCC)c1OC ZINC000534674505 468273610 /nfs/dbraw/zinc/27/36/10/468273610.db2.gz YRCIDVVIDWUTMM-INIZCTEOSA-N 0 2 335.400 2.108 50 30 EEEALN C=CCc1cc(C[N@H+]2CCO[C@H](C(=O)[O-])C2)cc(OCC)c1OC ZINC000534674505 468273614 /nfs/dbraw/zinc/27/36/14/468273614.db2.gz YRCIDVVIDWUTMM-INIZCTEOSA-N 0 2 335.400 2.108 50 30 EEEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1 ZINC000003344436 210013112 /nfs/dbraw/zinc/01/31/12/210013112.db2.gz XCASBGIHYYIBJR-UHFFFAOYSA-N 0 2 337.360 2.411 50 30 EEEALN C[C@@H](C(=O)[C@H](C#N)C(=O)NC1CCCC1)[N@H+]1CCc2ccccc2C1 ZINC000101831585 463383227 /nfs/dbraw/zinc/38/32/27/463383227.db2.gz ZBZQSMAWLHGNEC-KSSFIOAISA-N 0 2 339.439 2.201 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000100880403 219109951 /nfs/dbraw/zinc/10/99/51/219109951.db2.gz VSHJUQWQJTVCPD-KDSBZSBUSA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1/S[C@@H](CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000100880403 219109952 /nfs/dbraw/zinc/10/99/52/219109952.db2.gz VSHJUQWQJTVCPD-KDSBZSBUSA-N 0 2 343.355 2.176 50 30 EEEALN CC[C@@H](Sc1nnc(C)c(=O)[nH]1)C(=O)Nc1ccccc1C#N ZINC000000052515 209392229 /nfs/dbraw/zinc/39/22/29/209392229.db2.gz NQEXFSHQOGRPRG-GFCCVEGCSA-N 0 2 329.385 2.267 50 30 EEEALN CC/N=C1/SC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000100896272 219109988 /nfs/dbraw/zinc/10/99/88/219109988.db2.gz ORCGPFDYBFATGA-CMTMBAJVSA-N 0 2 349.412 2.084 50 30 EEEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000100896272 219109991 /nfs/dbraw/zinc/10/99/91/219109991.db2.gz ORCGPFDYBFATGA-CMTMBAJVSA-N 0 2 349.412 2.084 50 30 EEEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C[C@H]3CCCO3)c2)c1 ZINC000004166342 210136338 /nfs/dbraw/zinc/13/63/38/210136338.db2.gz ZVTAYUCZPGRYDT-OAHLLOKOSA-N 0 2 338.363 2.144 50 30 EEEALN N#CC(C(=O)N1CCSCC1)=C(O)c1ccc(OCC2CC2)cc1 ZINC000102759065 463391227 /nfs/dbraw/zinc/39/12/27/463391227.db2.gz TWNYAUIRMFJJHQ-MRXNPFEDSA-N 0 2 344.436 2.373 50 30 EEEALN COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C#N)cc1 ZINC000004275785 210158611 /nfs/dbraw/zinc/15/86/11/210158611.db2.gz LFTYOPDKCIGLTI-UHFFFAOYSA-N 0 2 329.337 2.368 50 30 EEEALN CC[C@@H](C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238221 462651229 /nfs/dbraw/zinc/65/12/29/462651229.db2.gz PPKMIOSTAIZPBQ-LLVKDONJSA-N 0 2 342.424 2.315 50 30 EEEALN Cc1cccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)c1 ZINC000013896079 462904725 /nfs/dbraw/zinc/90/47/25/462904725.db2.gz NKDLKPSKPOFNDI-HKWRFOASSA-N 0 2 337.408 2.253 50 30 EEEALN Cc1ccc(S(=O)(=O)N=C(O)NN2CCC(C)(C)CC2)cc1 ZINC000071770147 463424529 /nfs/dbraw/zinc/42/45/29/463424529.db2.gz JZEXNHXRNGALAN-UHFFFAOYSA-N 0 2 325.434 2.224 50 30 EEEALN CCOc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)ccc1OC ZINC000003560087 520617811 /nfs/dbraw/zinc/61/78/11/520617811.db2.gz RFEVITWRTKVCHT-QQOXCAACSA-N 0 2 330.336 2.322 50 30 EEEALN CC/N=C1/SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000100918843 219111039 /nfs/dbraw/zinc/11/10/39/219111039.db2.gz MDFPOSVOUYLSKV-PHODEOQFSA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000100918843 219111042 /nfs/dbraw/zinc/11/10/42/219111042.db2.gz MDFPOSVOUYLSKV-PHODEOQFSA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000013151271 462887150 /nfs/dbraw/zinc/88/71/50/462887150.db2.gz ORCGPFDYBFATGA-VLUKHXRESA-N 0 2 349.412 2.084 50 30 EEEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000013151271 462887157 /nfs/dbraw/zinc/88/71/57/462887157.db2.gz ORCGPFDYBFATGA-VLUKHXRESA-N 0 2 349.412 2.084 50 30 EEEALN CCOC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000005238329 462650969 /nfs/dbraw/zinc/65/09/69/462650969.db2.gz FCXJVQZPCDWEJW-UHFFFAOYSA-N 0 2 329.381 2.272 50 30 EEEALN Cc1cc(O)c(C(=O)C=Cc2csc(-c3ccccn3)n2)c(=O)o1 ZINC000102500664 463387889 /nfs/dbraw/zinc/38/78/89/463387889.db2.gz WKPVLWRYSFDOFX-NFAHFFEMSA-N 0 2 340.360 2.433 50 30 EEEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000004018815 462626964 /nfs/dbraw/zinc/62/69/64/462626964.db2.gz FFEVVHJDZRIRCQ-MRXNPFEDSA-N 0 2 338.319 2.299 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000013471220 462894316 /nfs/dbraw/zinc/89/43/16/462894316.db2.gz UEPRAXTWCPGZBP-BXWLNTHASA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1\S[C@H](CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000013471220 462894326 /nfs/dbraw/zinc/89/43/26/462894326.db2.gz UEPRAXTWCPGZBP-BXWLNTHASA-N 0 2 343.355 2.176 50 30 EEEALN O=S(=O)(N=C(O)NN1CCCCCC1)c1ccc(Cl)cc1 ZINC000000001517 462540327 /nfs/dbraw/zinc/54/03/27/462540327.db2.gz RHQSNARBXHRBNP-UHFFFAOYSA-N 0 2 331.825 2.323 50 30 in-man EEEALN CCCc1cc(CN(C)C(=O)Nc2n[nH]c(-c3ccco3)n2)n[nH]1 ZINC000048159265 521364590 /nfs/dbraw/zinc/36/45/90/521364590.db2.gz VZSCQJOLKIUZLQ-UHFFFAOYSA-N 0 2 329.364 2.418 50 30 EEEALN C=CCc1cc(C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)cc(OCC)c1OC ZINC000534674506 468273816 /nfs/dbraw/zinc/27/38/16/468273816.db2.gz YRCIDVVIDWUTMM-MRXNPFEDSA-N 0 2 335.400 2.108 50 30 EEEALN C=CCc1cc(C[N@H+]2CCO[C@@H](C(=O)[O-])C2)cc(OCC)c1OC ZINC000534674506 468273820 /nfs/dbraw/zinc/27/38/20/468273820.db2.gz YRCIDVVIDWUTMM-MRXNPFEDSA-N 0 2 335.400 2.108 50 30 EEEALN CCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(F)cc2F)S1 ZINC000005870202 462671169 /nfs/dbraw/zinc/67/11/69/462671169.db2.gz AJQNWDDPQDOCFY-NSHDSACASA-N 0 2 327.356 2.291 50 30 EEEALN CCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S1 ZINC000005870202 462671174 /nfs/dbraw/zinc/67/11/74/462671174.db2.gz AJQNWDDPQDOCFY-NSHDSACASA-N 0 2 327.356 2.291 50 30 EEEALN C=CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000102970754 463393607 /nfs/dbraw/zinc/39/36/07/463393607.db2.gz ZATMQEBIPALTJS-YEODSOHDSA-N 0 2 342.347 2.488 50 30 EEEALN CCOC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 ZINC000001041076 462576244 /nfs/dbraw/zinc/57/62/44/462576244.db2.gz JXPJPEZEAWFAJV-UHFFFAOYSA-N 0 2 345.380 2.385 50 30 EEEALN CCC/N=C1\NC(=O)C(CC(=O)Nc2ccc(F)cc2F)S1 ZINC000005870234 462670853 /nfs/dbraw/zinc/67/08/53/462670853.db2.gz AJQNWDDPQDOCFY-LLVKDONJSA-N 0 2 327.356 2.291 50 30 EEEALN CCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S1 ZINC000005870234 462670860 /nfs/dbraw/zinc/67/08/60/462670860.db2.gz AJQNWDDPQDOCFY-LLVKDONJSA-N 0 2 327.356 2.291 50 30 EEEALN CC1CCN(c2ccc(C([O-])=C(C#N)C(=O)N3CCCC3)c[nH+]2)CC1 ZINC000102208186 463385347 /nfs/dbraw/zinc/38/53/47/463385347.db2.gz BBBDGDHYTGACTN-MRXNPFEDSA-N 0 2 340.427 2.263 50 30 EEEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)NCc2ccccc2)S1)C(C)C ZINC000006615806 258052320 /nfs/dbraw/zinc/05/23/20/258052320.db2.gz DYIBUAQFTFNFQA-PVGUKEHMSA-N 0 2 346.456 2.312 50 30 EEEALN C/C(=N\N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1)C(C)C ZINC000006615806 258052323 /nfs/dbraw/zinc/05/23/23/258052323.db2.gz DYIBUAQFTFNFQA-PVGUKEHMSA-N 0 2 346.456 2.312 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000013427599 462893395 /nfs/dbraw/zinc/89/33/95/462893395.db2.gz CIALLNFFNNQVLC-VDMFXUGISA-N 0 2 330.413 2.227 50 30 EEEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000013427599 462893401 /nfs/dbraw/zinc/89/34/01/462893401.db2.gz CIALLNFFNNQVLC-VDMFXUGISA-N 0 2 330.413 2.227 50 30 EEEALN C=CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000028605441 463228195 /nfs/dbraw/zinc/22/81/95/463228195.db2.gz ZATMQEBIPALTJS-FZMUQLTDSA-N 0 2 342.347 2.488 50 30 EEEALN N#Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000007708417 462746947 /nfs/dbraw/zinc/74/69/47/462746947.db2.gz SXXBIXPFSPUFAR-UHFFFAOYSA-N 0 2 341.392 2.486 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1CC ZINC000016755216 462989496 /nfs/dbraw/zinc/98/94/96/462989496.db2.gz IAJLMWPTQPYUOT-VLUKHXRESA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\S[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1CC ZINC000016755216 462989505 /nfs/dbraw/zinc/98/95/05/462989505.db2.gz IAJLMWPTQPYUOT-VLUKHXRESA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1/SC(CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000100203691 463372803 /nfs/dbraw/zinc/37/28/03/463372803.db2.gz CIALLNFFNNQVLC-DOXHGZAWSA-N 0 2 330.413 2.227 50 30 EEEALN CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000100203691 463372816 /nfs/dbraw/zinc/37/28/16/463372816.db2.gz CIALLNFFNNQVLC-DOXHGZAWSA-N 0 2 330.413 2.227 50 30 EEEALN CC(=O)c1cccc(NC(=O)CC2SC(=NCC(C)C)NC2=O)c1 ZINC000006563734 518431004 /nfs/dbraw/zinc/43/10/04/518431004.db2.gz YCXMVODGDPHAMT-CQSZACIVSA-N 0 2 347.440 2.461 50 30 EEEALN CC(=O)c1cccc(NC(=O)C[C@H]2SC(=NCC(C)C)NC2=O)c1 ZINC000006563734 518431013 /nfs/dbraw/zinc/43/10/13/518431013.db2.gz YCXMVODGDPHAMT-CQSZACIVSA-N 0 2 347.440 2.461 50 30 EEEALN CC/N=C1\S[C@H](CC(=O)NCCc2ccccc2)C(=O)N1CC ZINC000004699842 520209646 /nfs/dbraw/zinc/20/96/46/520209646.db2.gz IETKDGWGRWGTIS-MGPWXQLLSA-N 0 2 333.457 2.075 50 30 EEEALN C=CCOc1c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cccc1OC ZINC000004810867 210283851 /nfs/dbraw/zinc/28/38/51/210283851.db2.gz QHGMJAWNONNEEV-BQYQJAHWSA-N 0 2 345.311 2.128 50 30 EEEALN Cc1csc(CC[NH2+][C@H](c2cccc(C#N)c2)[P@@](=O)([O-])O)n1 ZINC000013016436 462882430 /nfs/dbraw/zinc/88/24/30/462882430.db2.gz YQBFAEZZNTYAMU-AWEZNQCLSA-N 0 2 337.341 2.332 50 30 EEEALN Cc1csc(CC[NH2+][C@H](c2cccc(C#N)c2)[P@](=O)([O-])O)n1 ZINC000013016436 462882435 /nfs/dbraw/zinc/88/24/35/462882435.db2.gz YQBFAEZZNTYAMU-AWEZNQCLSA-N 0 2 337.341 2.332 50 30 EEEALN COC[C@@H](C)n1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O ZINC000014165155 462915750 /nfs/dbraw/zinc/91/57/50/462915750.db2.gz JXIBCKYTXRLEQK-GFCCVEGCSA-N 0 2 326.352 2.172 50 30 EEEALN CC(=NO)c1cc([N+](=O)[O-])ccc1Sc1ncnc(N(C)C)c1N ZINC000252426467 464954531 /nfs/dbraw/zinc/95/45/31/464954531.db2.gz CQXQBRJRJNEFIO-UHFFFAOYSA-N 0 2 348.388 2.382 50 30 EEEALN Cc1csc(CC[NH2+][C@@H](c2cccc(C#N)c2)[P@@](=O)([O-])O)n1 ZINC000013016433 462882347 /nfs/dbraw/zinc/88/23/47/462882347.db2.gz YQBFAEZZNTYAMU-CQSZACIVSA-N 0 2 337.341 2.332 50 30 EEEALN Cc1csc(CC[NH2+][C@@H](c2cccc(C#N)c2)[P@](=O)([O-])O)n1 ZINC000013016433 462882349 /nfs/dbraw/zinc/88/23/49/462882349.db2.gz YQBFAEZZNTYAMU-CQSZACIVSA-N 0 2 337.341 2.332 50 30 EEEALN Cc1cc(O)c(C(=O)C=Cc2csc(-c3ccccn3)n2)c(=O)o1 ZINC000104300793 463411603 /nfs/dbraw/zinc/41/16/03/463411603.db2.gz WKPVLWRYSFDOFX-IYKSTZQJSA-N 0 2 340.360 2.433 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000013427601 462893277 /nfs/dbraw/zinc/89/32/77/462893277.db2.gz CIALLNFFNNQVLC-LTRYHMRKSA-N 0 2 330.413 2.227 50 30 EEEALN CC/N=C1\S[C@H](CC(=O)Nc2ccccc2C#N)C(=O)N1CC ZINC000013427601 462893295 /nfs/dbraw/zinc/89/32/95/462893295.db2.gz CIALLNFFNNQVLC-LTRYHMRKSA-N 0 2 330.413 2.227 50 30 EEEALN C=CCNC(=O)CCc1nnc(-c2ccc(OC(C)C)cc2)[nH]c1=O ZINC000034762630 463428949 /nfs/dbraw/zinc/42/89/49/463428949.db2.gz GECFWOCGJYMFKM-UHFFFAOYSA-N 0 2 342.399 2.266 50 30 EEEALN COc1cc2c(cc1C=CC(=O)c1c(O)cc(C)oc1=O)O[C@@H](C)C2 ZINC000105875742 295032323 /nfs/dbraw/zinc/03/23/23/295032323.db2.gz PFMMDCNRVMMRPK-UQGRQDFCSA-N 0 2 342.347 2.247 50 30 EEEALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1O ZINC000004738537 462636878 /nfs/dbraw/zinc/63/68/78/462636878.db2.gz BCFHLBZCBZFOGQ-DKSCHZSNSA-N 0 2 341.298 2.133 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000013479712 462894822 /nfs/dbraw/zinc/89/48/22/462894822.db2.gz MDFPOSVOUYLSKV-WPCFGXOUSA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000013479712 462894828 /nfs/dbraw/zinc/89/48/28/462894828.db2.gz MDFPOSVOUYLSKV-WPCFGXOUSA-N 0 2 335.429 2.364 50 30 EEEALN C[C@H](C(=O)[C@H](C#N)C(=O)NC1CCCC1)[N@H+]1CCc2ccccc2C1 ZINC000101831591 463382644 /nfs/dbraw/zinc/38/26/44/463382644.db2.gz ZBZQSMAWLHGNEC-KDOFPFPSSA-N 0 2 339.439 2.201 50 30 EEEALN COCCN(C)c1ccc(/C=C/C(=O)c2ncc(C(=O)[O-])s2)c[nH+]1 ZINC000585136070 468987834 /nfs/dbraw/zinc/98/78/34/468987834.db2.gz OWZGGPZLAPPEPG-HWKANZROSA-N 0 2 347.396 2.215 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000003539420 210050477 /nfs/dbraw/zinc/05/04/77/210050477.db2.gz YHPCNSRPOXPFKO-KTEBKFLVSA-N 0 2 341.820 2.237 50 30 EEEALN C/N=C1/S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000003539420 210050485 /nfs/dbraw/zinc/05/04/85/210050485.db2.gz YHPCNSRPOXPFKO-KTEBKFLVSA-N 0 2 341.820 2.237 50 30 EEEALN CCOC(=O)c1c2nc[nH]n2c(=O)c(C#N)c1-c1ccc(Cl)cc1 ZINC000001403405 462581129 /nfs/dbraw/zinc/58/11/29/462581129.db2.gz RPSFQSKOFKOGHE-UHFFFAOYSA-N 0 2 342.742 2.391 50 30 EEEALN COC[C@H](C)/N=C1/NC(=O)C(CC(=O)Nc2c(C)cccc2C)S1 ZINC000006207657 522543417 /nfs/dbraw/zinc/54/34/17/522543417.db2.gz FMFYNXYKMVUXQX-QWHCGFSZSA-N 0 2 349.456 2.255 50 30 EEEALN COC[C@H](C)/N=C1/NC(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S1 ZINC000006207657 522543435 /nfs/dbraw/zinc/54/34/35/522543435.db2.gz FMFYNXYKMVUXQX-QWHCGFSZSA-N 0 2 349.456 2.255 50 30 EEEALN Cc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)cc1 ZINC000100006079 219088266 /nfs/dbraw/zinc/08/82/66/219088266.db2.gz GDGFMKILCRDREF-HMMYKYKNSA-N 0 2 337.408 2.253 50 30 EEEALN Cc1nnc(NN=C2C(=O)Nc3ccc(Br)cc32)[nH]c1=O ZINC000008044850 462763924 /nfs/dbraw/zinc/76/39/24/462763924.db2.gz HLFGUUAAIBSCQU-UHFFFAOYSA-N 0 2 349.148 2.066 50 30 EEEALN N#Cc1c(=O)[nH]c(SCC(=O)N2CCCC2)nc1-c1ccccc1 ZINC000005238216 462651288 /nfs/dbraw/zinc/65/12/88/462651288.db2.gz NLBRATOYQUKRJV-UHFFFAOYSA-N 0 2 340.408 2.023 50 30 EEEALN O=C(C[C@H]1S/C(=N/C2CCCC2)NC1=O)NCc1ccccc1 ZINC000021132133 527184117 /nfs/dbraw/zinc/18/41/17/527184117.db2.gz AZEFCELEDFNNSX-CQSZACIVSA-N 0 2 331.441 2.223 50 30 EEEALN C=C(C)COc1cccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])c1 ZINC000055199531 214287014 /nfs/dbraw/zinc/28/70/14/214287014.db2.gz HWMAKPLEUVEIRG-MRXNPFEDSA-N 0 2 341.367 2.016 50 30 EEEALN C=C(C)COc1cccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])c1 ZINC000055199531 214287016 /nfs/dbraw/zinc/28/70/16/214287016.db2.gz HWMAKPLEUVEIRG-MRXNPFEDSA-N 0 2 341.367 2.016 50 30 EEEALN Cc1cc(C)n(-c2ccc(C(O)=C(C#N)C(=O)N3CCCC3)cc2)n1 ZINC000103502723 219308206 /nfs/dbraw/zinc/30/82/06/219308206.db2.gz IRRBAQWVXMWLNC-QGZVFWFLSA-N 0 2 336.395 2.434 50 30 EEEALN CC/N=C1\S[C@@H](CC(=O)NCCc2ccccc2)C(=O)N1CC ZINC000004699840 520209341 /nfs/dbraw/zinc/20/93/41/520209341.db2.gz IETKDGWGRWGTIS-DNZUHHBVSA-N 0 2 333.457 2.075 50 30 EEEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccn3)c2)c1 ZINC000005691250 210517557 /nfs/dbraw/zinc/51/75/57/210517557.db2.gz OAWAFYTXZBFNFK-UHFFFAOYSA-N 0 2 331.331 2.349 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2cccc(OC)c2)C(=O)N1CC ZINC000016755213 462989858 /nfs/dbraw/zinc/98/98/58/462989858.db2.gz IAJLMWPTQPYUOT-WPCFGXOUSA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\S[C@@H](CC(=O)Nc2cccc(OC)c2)C(=O)N1CC ZINC000016755213 462989865 /nfs/dbraw/zinc/98/98/65/462989865.db2.gz IAJLMWPTQPYUOT-WPCFGXOUSA-N 0 2 335.429 2.364 50 30 EEEALN COc1cccc(NN=C2C(=N)NN(C(=O)c3ccccc3)C2=N)c1 ZINC000006007299 462675463 /nfs/dbraw/zinc/67/54/63/462675463.db2.gz CWTYDHFQPPJWMQ-WIMWBABDSA-N 0 2 336.355 2.078 50 30 EEEALN Cc1cc(C)n(Cc2cccc(C(O)=C(C#N)C(=O)NC(C)C)c2)n1 ZINC000102769607 463391481 /nfs/dbraw/zinc/39/14/81/463391481.db2.gz BVAHQJWVLBOGAA-QGZVFWFLSA-N 0 2 338.411 2.395 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000105789634 463464426 /nfs/dbraw/zinc/46/44/26/463464426.db2.gz NVZJXSARVOWIQW-CDSOTZFASA-N 0 2 329.784 2.367 50 30 EEEALN C/N=C1/S[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000105789634 463464428 /nfs/dbraw/zinc/46/44/28/463464428.db2.gz NVZJXSARVOWIQW-CDSOTZFASA-N 0 2 329.784 2.367 50 30 EEEALN CCCCn1cc(C(=O)c2cc(OC)ccc2O)cc(C#N)c1=O ZINC000003251463 462613428 /nfs/dbraw/zinc/61/34/28/462613428.db2.gz TWIOKFGMIMWYFT-UHFFFAOYSA-N 0 2 326.352 2.465 50 30 EEEALN COc1ccccc1NC(=O)CC1S/C(=N\CC(C)C)NC1=O ZINC000006887629 524603082 /nfs/dbraw/zinc/60/30/82/524603082.db2.gz ACBLSCLZEDAOHP-ZDUSSCGKSA-N 0 2 335.429 2.267 50 30 EEEALN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\CC(C)C)NC1=O ZINC000006887629 524603092 /nfs/dbraw/zinc/60/30/92/524603092.db2.gz ACBLSCLZEDAOHP-ZDUSSCGKSA-N 0 2 335.429 2.267 50 30 EEEALN CCc1cn[nH]c1[C@H]1CCCN(C(=O)c2cc(C#N)c(=O)[nH]c2C)C1 ZINC000067947967 215258007 /nfs/dbraw/zinc/25/80/07/215258007.db2.gz WKXLIAKTHTUMHO-ZDUSSCGKSA-N 0 2 339.399 2.273 50 30 EEEALN Cc1oc(-c2cccs2)nc1CC(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000026267631 463157384 /nfs/dbraw/zinc/15/73/84/463157384.db2.gz FAFLHBPURUCXAP-UHFFFAOYSA-N 0 2 338.352 2.359 50 30 EEEALN CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000102970767 463393617 /nfs/dbraw/zinc/39/36/17/463393617.db2.gz VJXREUVHQVURMO-UABRLCRWSA-N 0 2 330.336 2.322 50 30 EEEALN COc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)ccc1OC(F)F ZINC000026276325 257926478 /nfs/dbraw/zinc/92/64/78/257926478.db2.gz XERXGUFGNSFKEU-UHFFFAOYSA-N 0 2 333.254 2.015 50 30 EEEALN CC(C)(C)OC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cccc(C#N)c2)CC1 ZINC000004241824 278399855 /nfs/dbraw/zinc/39/98/55/278399855.db2.gz RPXHJMPXOXMYHN-OAHLLOKOSA-N 0 2 345.399 2.237 50 30 EEEALN COCCn1cc(C(O)=C(C#N)C(=O)NC(C)C)c2ccccc21 ZINC000103270736 219280335 /nfs/dbraw/zinc/28/03/35/219280335.db2.gz ZJVBMZPEWDRCHU-CQSZACIVSA-N 0 2 327.384 2.135 50 30 EEEALN COc1ccc(CCNC(=O)/C(=N/O)c2ccccc2)cc1OC ZINC000012390713 523952344 /nfs/dbraw/zinc/95/23/44/523952344.db2.gz ICSWYDYATYFRKD-LVZFUZTISA-N 0 2 328.368 2.241 50 30 EEEALN CCOc1ccc(Cl)c(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)n1 ZINC000103717398 463406033 /nfs/dbraw/zinc/40/60/33/463406033.db2.gz FESCDZJMJOTIHR-SNVBAGLBSA-N 0 2 344.758 2.490 50 30 EEEALN C=CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000102970755 463392986 /nfs/dbraw/zinc/39/29/86/463392986.db2.gz ZATMQEBIPALTJS-LZCIBIBXSA-N 0 2 342.347 2.488 50 30 EEEALN O=C(C[C@H]1S/C(=N\c2ccccn2)NC1=O)NCc1ccccc1 ZINC000027577299 527186482 /nfs/dbraw/zinc/18/64/82/527186482.db2.gz OWDTZKOEEOYWBU-CYBMUJFWSA-N 0 2 340.408 2.007 50 30 EEEALN C=CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@@H]1CCCO1)c2=O ZINC000002970801 462609202 /nfs/dbraw/zinc/60/92/02/462609202.db2.gz RMQFGCWDFDXWMU-LBPRGKRZSA-N 0 2 345.424 2.154 50 30 EEEALN CC[C@H](C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238222 462651240 /nfs/dbraw/zinc/65/12/40/462651240.db2.gz PPKMIOSTAIZPBQ-NSHDSACASA-N 0 2 342.424 2.315 50 30 EEEALN CC(C)OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238258 462651592 /nfs/dbraw/zinc/65/15/92/462651592.db2.gz YSLUPZCSQIBCPH-UHFFFAOYSA-N 0 2 329.381 2.352 50 30 EEEALN CCc1cn[nH]c1C1CCN(C(=O)c2cc(C#N)c(=O)[nH]c2C)CC1 ZINC000067934056 215253538 /nfs/dbraw/zinc/25/35/38/215253538.db2.gz OWZUDGQJGSHMOT-UHFFFAOYSA-N 0 2 339.399 2.273 50 30 EEEALN CCOc1ccc(NC(=O)CC2S/C(=N/N=C(C)C)NC2=O)cc1 ZINC000000341927 462556444 /nfs/dbraw/zinc/55/64/44/462556444.db2.gz QHUJOIRRUFHKRT-CYBMUJFWSA-N 0 2 348.428 2.397 50 30 EEEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N/N=C(C)C)NC2=O)cc1 ZINC000000341927 462556453 /nfs/dbraw/zinc/55/64/53/462556453.db2.gz QHUJOIRRUFHKRT-CYBMUJFWSA-N 0 2 348.428 2.397 50 30 EEEALN N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2nccs2)c1=O ZINC000002650175 462598501 /nfs/dbraw/zinc/59/85/01/462598501.db2.gz UQIGCJCBICLMIX-UHFFFAOYSA-N 0 2 341.323 2.241 50 30 aggregator EEEALN CC/N=C1\SC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000013151270 207360695 /nfs/dbraw/zinc/36/06/95/207360695.db2.gz ORCGPFDYBFATGA-WPCFGXOUSA-N 0 2 349.412 2.084 50 30 EEEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000013151270 207360702 /nfs/dbraw/zinc/36/07/02/207360702.db2.gz ORCGPFDYBFATGA-WPCFGXOUSA-N 0 2 349.412 2.084 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000003539423 462623063 /nfs/dbraw/zinc/62/30/63/462623063.db2.gz YHPCNSRPOXPFKO-QPQCVSCISA-N 0 2 341.820 2.237 50 30 EEEALN C/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000003539423 462623071 /nfs/dbraw/zinc/62/30/71/462623071.db2.gz YHPCNSRPOXPFKO-QPQCVSCISA-N 0 2 341.820 2.237 50 30 EEEALN CC(C)CNC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238220 462650795 /nfs/dbraw/zinc/65/07/95/462650795.db2.gz DIWHUELCHNWSFS-UHFFFAOYSA-N 0 2 342.424 2.173 50 30 EEEALN CC(=O)c1cccc(NC(=O)CC2SC(=NCC(C)C)NC2=O)c1 ZINC000006563733 518431846 /nfs/dbraw/zinc/43/18/46/518431846.db2.gz YCXMVODGDPHAMT-AWEZNQCLSA-N 0 2 347.440 2.461 50 30 EEEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NCC(C)C)NC2=O)c1 ZINC000006563733 518431855 /nfs/dbraw/zinc/43/18/55/518431855.db2.gz YCXMVODGDPHAMT-AWEZNQCLSA-N 0 2 347.440 2.461 50 30 EEEALN C=CCOc1cccc(-c2nnc(CCC(=O)NC3CC3)c(=O)[nH]2)c1 ZINC000034764680 519051262 /nfs/dbraw/zinc/05/12/62/519051262.db2.gz WLAAMGJJXZOQME-UHFFFAOYSA-N 0 2 340.383 2.020 50 30 EEEALN CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000102970765 463393604 /nfs/dbraw/zinc/39/36/04/463393604.db2.gz VJXREUVHQVURMO-QQOXCAACSA-N 0 2 330.336 2.322 50 30 EEEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000443739 462563616 /nfs/dbraw/zinc/56/36/16/462563616.db2.gz GFCXXUDGARUXQC-OAHLLOKOSA-N 0 2 339.307 2.479 50 30 EEEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000549848 462570054 /nfs/dbraw/zinc/57/00/54/462570054.db2.gz ORZOBXWUPAGSNK-OAHLLOKOSA-N 0 2 339.307 2.479 50 30 EEEALN N#Cc1ccccc1NC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 ZINC000001307681 462579004 /nfs/dbraw/zinc/57/90/04/462579004.db2.gz NNLKRINYTBBUIS-UHFFFAOYSA-N 0 2 331.331 2.387 50 30 EEEALN Cc1cc(O)c(C(=O)C=Cc2csc(-c3ccccn3)n2)c(=O)o1 ZINC000102500669 463387803 /nfs/dbraw/zinc/38/78/03/463387803.db2.gz WKPVLWRYSFDOFX-LLYBFZRZSA-N 0 2 340.360 2.433 50 30 EEEALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNCc1ccccc1 ZINC000004738568 462636951 /nfs/dbraw/zinc/63/69/51/462636951.db2.gz OZOCNXLLZHWPPF-BBJIBYMTSA-N 0 2 339.326 2.296 50 30 EEEALN Oc1c(Br)cc(/C=N/n2cnnc2)cc1Br ZINC000000293088 462553435 /nfs/dbraw/zinc/55/34/35/462553435.db2.gz KFYLBAXURAUHDE-LZWSPWQCSA-N 0 2 345.982 2.391 50 30 EEEALN CC(C)(C)NC(=O)CSc1[nH]c(=O)cc(C(F)(F)F)c1C#N ZINC000012979337 462879899 /nfs/dbraw/zinc/87/98/99/462879899.db2.gz RWLCDVVPAPWZKB-UHFFFAOYSA-N 0 2 333.335 2.272 50 30 EEEALN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000055107825 214273529 /nfs/dbraw/zinc/27/35/29/214273529.db2.gz ULRLAUKPUQBJMQ-GJZGRUSLSA-N 0 2 329.400 2.017 50 30 EEEALN CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000013111989 462884597 /nfs/dbraw/zinc/88/45/97/462884597.db2.gz FAVKHRKHVZMCLZ-OBGWFSINSA-N 0 2 332.381 2.449 50 30 EEEALN COC[C@H](C)/N=C1/NC(=O)C(CC(=O)Nc2c(C)cccc2C)S1 ZINC000006207661 522543565 /nfs/dbraw/zinc/54/35/65/522543565.db2.gz FMFYNXYKMVUXQX-STQMWFEESA-N 0 2 349.456 2.255 50 30 EEEALN COC[C@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1 ZINC000006207661 522543572 /nfs/dbraw/zinc/54/35/72/522543572.db2.gz FMFYNXYKMVUXQX-STQMWFEESA-N 0 2 349.456 2.255 50 30 EEEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C[C@@H]3CCCO3)c2)c1 ZINC000004166341 210137163 /nfs/dbraw/zinc/13/71/63/210137163.db2.gz ZVTAYUCZPGRYDT-HNNXBMFYSA-N 0 2 338.363 2.144 50 30 EEEALN C[C@@H](O)c1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1 ZINC000000000374 462539878 /nfs/dbraw/zinc/53/98/78/462539878.db2.gz VQDAEOYLIBGCHE-LLVKDONJSA-N 0 2 326.418 2.265 50 30 world EEEALN C=CCOc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC ZINC000005034772 210369982 /nfs/dbraw/zinc/36/99/82/210369982.db2.gz XVCYJZGKLLJZKZ-GQCTYLIASA-N 0 2 345.311 2.128 50 30 EEEALN CC(C)(C)OC(=O)N1CC[NH+]([C@H](C(=O)[O-])c2cccc(C#N)c2)CC1 ZINC000004241822 462629280 /nfs/dbraw/zinc/62/92/80/462629280.db2.gz RPXHJMPXOXMYHN-HNNXBMFYSA-N 0 2 345.399 2.237 50 30 EEEALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1O ZINC000004738538 462636969 /nfs/dbraw/zinc/63/69/69/462636969.db2.gz BCFHLBZCBZFOGQ-BFNDQCEFSA-N 0 2 341.298 2.133 50 30 EEEALN COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C#N)c1C ZINC000004537730 210216887 /nfs/dbraw/zinc/21/68/87/210216887.db2.gz AJXHHTZHLVYSLA-UHFFFAOYSA-N 0 2 335.297 2.468 50 30 EEEALN Cc1cc(C)n(-c2ccc(C(O)=C(C#N)C(=O)N3CCCC3)cc2)n1 ZINC000103502726 219308508 /nfs/dbraw/zinc/30/85/08/219308508.db2.gz IRRBAQWVXMWLNC-KRWDZBQOSA-N 0 2 336.395 2.434 50 30 EEEALN O=[N+]([O-])c1cc(/C=N/NC(=S)NCc2ccccc2)ccc1O ZINC000019795460 212068925 /nfs/dbraw/zinc/06/89/25/212068925.db2.gz PRURLXKXLIJMBE-LICLKQGHSA-N 0 2 330.369 2.299 50 30 EEEALN CCCOC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238256 462651535 /nfs/dbraw/zinc/65/15/35/462651535.db2.gz DFTYWXXEKKTGBN-UHFFFAOYSA-N 0 2 329.381 2.354 50 30 EEEALN Cc1cc(C)n(Cc2cccc(C(O)=C(C#N)C(=O)NC(C)C)c2)n1 ZINC000102769609 463391099 /nfs/dbraw/zinc/39/10/99/463391099.db2.gz BVAHQJWVLBOGAA-KRWDZBQOSA-N 0 2 338.411 2.395 50 30 EEEALN CC/C(=N\c1ccc(C(C)C)cc1)c1c(O)n(C)c(=O)n(C)c1=O ZINC000102442995 280824819 /nfs/dbraw/zinc/82/48/19/280824819.db2.gz OZECOTCHBARVTC-XMHGGMMESA-N 0 2 329.400 2.444 50 30 EEEALN C[C@H](C(=O)[C@@H](C#N)C(=O)NC1CCCC1)[N@H+]1CCc2ccccc2C1 ZINC000101831579 463383070 /nfs/dbraw/zinc/38/30/70/463383070.db2.gz ZBZQSMAWLHGNEC-RDTXWAMCSA-N 0 2 339.439 2.201 50 30 EEEALN C/N=C1\S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N1C ZINC000004690461 277756667 /nfs/dbraw/zinc/75/66/67/277756667.db2.gz LZDYZFSZKTYEOE-QSHCIHFVSA-N 0 2 327.749 2.486 50 30 EEEALN Cc1cc(O)c(C(=O)C=Cc2csc(-c3ccccn3)n2)c(=O)o1 ZINC000104300789 463411282 /nfs/dbraw/zinc/41/12/82/463411282.db2.gz WKPVLWRYSFDOFX-YVACAVLKSA-N 0 2 340.360 2.433 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000105789640 463463890 /nfs/dbraw/zinc/46/38/90/463463890.db2.gz NVZJXSARVOWIQW-OIRDJALBSA-N 0 2 329.784 2.367 50 30 EEEALN C/N=C1/S[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000105789640 463463898 /nfs/dbraw/zinc/46/38/98/463463898.db2.gz NVZJXSARVOWIQW-OIRDJALBSA-N 0 2 329.784 2.367 50 30 EEEALN C=CC[N@H+](CC#Cc1ccccc1)Cc1cnc(NCC(=O)[O-])nc1 ZINC000055253824 518744877 /nfs/dbraw/zinc/74/48/77/518744877.db2.gz HZEOFEXAGIGCFF-UHFFFAOYSA-N 0 2 336.395 2.013 50 30 EEEALN C=CC[N@@H+](CC#Cc1ccccc1)Cc1cnc(NCC(=O)[O-])nc1 ZINC000055253824 518744880 /nfs/dbraw/zinc/74/48/80/518744880.db2.gz HZEOFEXAGIGCFF-UHFFFAOYSA-N 0 2 336.395 2.013 50 30 EEEALN CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(C#N)c2)c1 ZINC000024152871 463079457 /nfs/dbraw/zinc/07/94/57/463079457.db2.gz JNOOHTPBPRCMKG-UHFFFAOYSA-N 0 2 330.365 2.310 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccccc2OC)C(=O)N1CC ZINC000004681920 210245903 /nfs/dbraw/zinc/24/59/03/210245903.db2.gz XWRWKEZCPQIANA-WPCFGXOUSA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2OC)C(=O)N1CC ZINC000004681920 210245908 /nfs/dbraw/zinc/24/59/08/210245908.db2.gz XWRWKEZCPQIANA-WPCFGXOUSA-N 0 2 335.429 2.364 50 30 EEEALN N#Cc1nc(NC(=O)c2ccc(N3CCCCCC3)nc2)[nH]c1C#N ZINC000030113606 463287173 /nfs/dbraw/zinc/28/71/73/463287173.db2.gz KQDGWZSVLURBAR-UHFFFAOYSA-N 0 2 335.371 2.181 50 30 EEEALN CCOCCCn1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O ZINC000003250966 462613926 /nfs/dbraw/zinc/61/39/26/462613926.db2.gz GCOHHAYWOUKEPD-UHFFFAOYSA-N 0 2 340.379 2.392 50 30 EEEALN Cc1cc(O)c(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)c(=O)o1 ZINC000004817197 462638494 /nfs/dbraw/zinc/63/84/94/462638494.db2.gz FOTIPHOANGGJAC-QPJJXVBHSA-N 0 2 341.363 2.387 50 30 EEEALN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1ccccc1C#N ZINC000008195502 462773134 /nfs/dbraw/zinc/77/31/34/462773134.db2.gz AALGULDHKHUCRW-UHFFFAOYSA-N 0 2 345.380 2.326 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000012624254 462861286 /nfs/dbraw/zinc/86/12/86/462861286.db2.gz VSHJUQWQJTVCPD-BXWLNTHASA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1\S[C@H](CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000012624254 462861291 /nfs/dbraw/zinc/86/12/91/462861291.db2.gz VSHJUQWQJTVCPD-BXWLNTHASA-N 0 2 343.355 2.176 50 30 EEEALN Cc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccccc2)cc1 ZINC000006556693 462691261 /nfs/dbraw/zinc/69/12/61/462691261.db2.gz GDGFMKILCRDREF-HKWRFOASSA-N 0 2 337.408 2.253 50 30 EEEALN CCOC(=O)NC(=O)C(=NNc1cccc(C(F)(F)F)c1)C(C)=O ZINC000015923842 462966931 /nfs/dbraw/zinc/96/69/31/462966931.db2.gz BLLMAMUKQKYCAY-RGVLZGJSSA-N 0 2 345.277 2.335 50 30 EEEALN C=C(C)COc1cccc(C(=O)N2Cc3[nH]c[nH+]c3C[C@H]2C(=O)[O-])c1 ZINC000055199533 214287381 /nfs/dbraw/zinc/28/73/81/214287381.db2.gz HWMAKPLEUVEIRG-INIZCTEOSA-N 0 2 341.367 2.016 50 30 EEEALN C=C(C)COc1cccc(C(=O)N2Cc3[nH+]c[nH]c3C[C@H]2C(=O)[O-])c1 ZINC000055199533 214287384 /nfs/dbraw/zinc/28/73/84/214287384.db2.gz HWMAKPLEUVEIRG-INIZCTEOSA-N 0 2 341.367 2.016 50 30 EEEALN C=CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000002970800 462608070 /nfs/dbraw/zinc/60/80/70/462608070.db2.gz RMQFGCWDFDXWMU-GFCCVEGCSA-N 0 2 345.424 2.154 50 30 EEEALN O=C(C[C@@H]1SC(=NN=Cc2ccco2)NC1=O)c1ccccc1 ZINC000016713189 462989005 /nfs/dbraw/zinc/98/90/05/462989005.db2.gz HMNKKFOJEBYMOT-FBJMNJBLSA-N 0 2 327.365 2.474 50 30 EEEALN O=C(CC1SC(=NN=Cc2ccco2)NC1=O)c1ccccc1 ZINC000016713189 462989017 /nfs/dbraw/zinc/98/90/17/462989017.db2.gz HMNKKFOJEBYMOT-FBJMNJBLSA-N 0 2 327.365 2.474 50 30 EEEALN CCOC(=O)NC(=O)C(=NNc1ccc(C(F)(F)F)cc1)C(C)=O ZINC000013144682 462885956 /nfs/dbraw/zinc/88/59/56/462885956.db2.gz UOSHAPLWJROMBT-JAIQZWGSSA-N 0 2 345.277 2.335 50 30 EEEALN COCCn1cc(C(O)=C(C#N)C(=O)NC(C)C)c2ccccc21 ZINC000103270732 219279899 /nfs/dbraw/zinc/27/98/99/219279899.db2.gz ZJVBMZPEWDRCHU-AWEZNQCLSA-N 0 2 327.384 2.135 50 30 EEEALN COc1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000007743122 462748877 /nfs/dbraw/zinc/74/88/77/462748877.db2.gz IFBAFPHXTFPLQH-ONEGZZNKSA-N 0 2 330.292 2.287 50 30 EEEALN C=CCNC(=O)C(C#N)=C(O)c1cccc(Cn2nc(C)cc2C)c1 ZINC000103747413 219322804 /nfs/dbraw/zinc/32/28/04/219322804.db2.gz FPNMJOHMHMKJCC-QGZVFWFLSA-N 0 2 336.395 2.173 50 30 EEEALN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1C=Nc1cccc(F)c1 ZINC000104228303 463410396 /nfs/dbraw/zinc/41/03/96/463410396.db2.gz XNWMSZSBJRMPSL-AWQFTUOYSA-N 0 2 343.289 2.260 50 30 EEEALN CCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238264 462650859 /nfs/dbraw/zinc/65/08/59/462650859.db2.gz CQUQFCOHPUZKRP-JTQLQIEISA-N 0 2 329.381 2.352 50 30 EEEALN C=CCc1cc(-c2nccn2[C@@H](C)c2n[nH]c(=O)[nH]2)cc(OC)c1O ZINC000071751467 463421932 /nfs/dbraw/zinc/42/19/32/463421932.db2.gz DDGCDRDMIYCHOT-JTQLQIEISA-N 0 2 341.371 2.426 50 30 EEEALN C=CCNC(=O)C(C#N)=C(O)c1cccc(Cn2nc(C)cc2C)c1 ZINC000103747417 204085504 /nfs/dbraw/zinc/08/55/04/204085504.db2.gz FPNMJOHMHMKJCC-KRWDZBQOSA-N 0 2 336.395 2.173 50 30 EEEALN Cc1ccccc1NN=C1C(=O)N(C(N)=S)N=C1c1ccccc1 ZINC000006557035 462690587 /nfs/dbraw/zinc/69/05/87/462690587.db2.gz AFPBCLINQKEIJG-HKWRFOASSA-N 0 2 337.408 2.253 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000100880406 206257441 /nfs/dbraw/zinc/25/74/41/206257441.db2.gz VSHJUQWQJTVCPD-SBGIHMHXSA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1/S[C@H](CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000100880406 206257446 /nfs/dbraw/zinc/25/74/46/206257446.db2.gz VSHJUQWQJTVCPD-SBGIHMHXSA-N 0 2 343.355 2.176 50 30 EEEALN CCOC(=O)Cc1csc(NN=C2C(=O)Nc3ccccc32)n1 ZINC000017221883 441238659 /nfs/dbraw/zinc/23/86/59/441238659.db2.gz WULPTTJGURVEOT-UHFFFAOYSA-N 0 2 330.369 2.017 50 30 EEEALN Cn1[n-]c(C(F)(F)F)c(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)c1=O ZINC000006320514 462682349 /nfs/dbraw/zinc/68/23/49/462682349.db2.gz WEUHTUXZDNYESE-OMCISZLKSA-N 0 2 329.238 2.499 50 30 EEEALN CC1CCN(c2ccc(C([O-])=C(C#N)C(=O)N3CCCC3)c[nH+]2)CC1 ZINC000102208191 463385660 /nfs/dbraw/zinc/38/56/60/463385660.db2.gz BBBDGDHYTGACTN-INIZCTEOSA-N 0 2 340.427 2.263 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000105789624 201060870 /nfs/dbraw/zinc/06/08/70/201060870.db2.gz YHPCNSRPOXPFKO-QSJBWMMGSA-N 0 2 341.820 2.237 50 30 EEEALN C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000105789624 201060875 /nfs/dbraw/zinc/06/08/75/201060875.db2.gz YHPCNSRPOXPFKO-QSJBWMMGSA-N 0 2 341.820 2.237 50 30 EEEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000340231 462555875 /nfs/dbraw/zinc/55/58/75/462555875.db2.gz FFEVVHJDZRIRCQ-INIZCTEOSA-N 0 2 338.319 2.299 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000013479713 462894486 /nfs/dbraw/zinc/89/44/86/462894486.db2.gz MDFPOSVOUYLSKV-VLUKHXRESA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000013479713 462894496 /nfs/dbraw/zinc/89/44/96/462894496.db2.gz MDFPOSVOUYLSKV-VLUKHXRESA-N 0 2 335.429 2.364 50 30 EEEALN CCn1c(=O)c2ccc(C(=O)N(C)C3(C#N)CCC3)cc2[nH]c1=S ZINC000126499285 682405198 /nfs/dbraw/zinc/40/51/98/682405198.db2.gz JTDQVLQGXDMERP-UHFFFAOYSA-N 0 2 342.424 2.223 50 30 EEEALN CCOc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)ccc1OC ZINC000003560075 520617599 /nfs/dbraw/zinc/61/75/99/520617599.db2.gz RFEVITWRTKVCHT-UABRLCRWSA-N 0 2 330.336 2.322 50 30 EEEALN CC(=O)C1=C(C)OC(=O)[C@]1(NC(=O)c1ccc(C)cc1)C(F)(F)F ZINC000002471679 201533293 /nfs/dbraw/zinc/53/32/93/201533293.db2.gz JNADRNQPTMRGAE-HNNXBMFYSA-N 0 2 341.285 2.446 50 30 EEEALN O=C1NC(=O)C(=NNc2ccc(N=Nc3ccccc3)cc2)C(=O)N1 ZINC000004179728 201592488 /nfs/dbraw/zinc/59/24/88/201592488.db2.gz XNJLLILOJJMVJU-FMQUCBEESA-N 0 2 336.311 2.236 50 30 EEEALN CC[C@H](Sc1nnc(C)c(=O)[nH]1)C(=O)Nc1ccccc1C#N ZINC000018179403 463008061 /nfs/dbraw/zinc/00/80/61/463008061.db2.gz NQEXFSHQOGRPRG-LBPRGKRZSA-N 0 2 329.385 2.267 50 30 EEEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1)C(C)C ZINC000006493062 518462099 /nfs/dbraw/zinc/46/20/99/518462099.db2.gz DYIBUAQFTFNFQA-MQMKENTISA-N 0 2 346.456 2.312 50 30 EEEALN C/C(=N\N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1)C(C)C ZINC000006493062 518462106 /nfs/dbraw/zinc/46/21/06/518462106.db2.gz DYIBUAQFTFNFQA-MQMKENTISA-N 0 2 346.456 2.312 50 30 EEEALN N#CC(C(=O)N1CCSCC1)=C(O)c1ccc(OCC2CC2)cc1 ZINC000102759067 526492455 /nfs/dbraw/zinc/49/24/55/526492455.db2.gz TWNYAUIRMFJJHQ-INIZCTEOSA-N 0 2 344.436 2.373 50 30 EEEALN CN(Cc1cc(C2CC2)n[nH]1)C(=O)Nc1nc(-c2ccco2)n[nH]1 ZINC000048501631 1316662803 /nfs/dbraw/zinc/66/28/03/1316662803.db2.gz SCIGYYKRFKVMRG-UHFFFAOYSA-N 0 2 327.348 2.343 50 30 EEEALN C=CCOc1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1OC ZINC000028605442 201387957 /nfs/dbraw/zinc/38/79/57/201387957.db2.gz ZATMQEBIPALTJS-SUQGKYDKSA-N 0 2 342.347 2.488 50 30 EEEALN CC(C)OCCCn1cc(C(=O)c2ccccc2O)cc(C#N)c1=O ZINC000014160975 462914277 /nfs/dbraw/zinc/91/42/77/462914277.db2.gz WEHSGOMJNJCHDN-UHFFFAOYSA-N 0 2 340.379 2.472 50 30 EEEALN CC/N=C1/SC(CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000100918840 463375890 /nfs/dbraw/zinc/37/58/90/463375890.db2.gz MDFPOSVOUYLSKV-CMTMBAJVSA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)N1CC ZINC000100918840 463375897 /nfs/dbraw/zinc/37/58/97/463375897.db2.gz MDFPOSVOUYLSKV-CMTMBAJVSA-N 0 2 335.429 2.364 50 30 EEEALN C/C(=N/O)c1cc([N+](=O)[O-])ccc1Sc1ncnc(N(C)C)c1N ZINC000103747674 463406117 /nfs/dbraw/zinc/40/61/17/463406117.db2.gz CQXQBRJRJNEFIO-LSCVHKIXSA-N 0 2 348.388 2.382 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000105789621 463464507 /nfs/dbraw/zinc/46/45/07/463464507.db2.gz YHPCNSRPOXPFKO-NLPIWRNCSA-N 0 2 341.820 2.237 50 30 EEEALN C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)C(=O)N1C ZINC000105789621 463464511 /nfs/dbraw/zinc/46/45/11/463464511.db2.gz YHPCNSRPOXPFKO-NLPIWRNCSA-N 0 2 341.820 2.237 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000012624252 462860662 /nfs/dbraw/zinc/86/06/62/462860662.db2.gz VSHJUQWQJTVCPD-PXAAABLISA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1\S[C@@H](CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C ZINC000012624252 462860670 /nfs/dbraw/zinc/86/06/70/462860670.db2.gz VSHJUQWQJTVCPD-PXAAABLISA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1\SC(CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000021850466 212256138 /nfs/dbraw/zinc/25/61/38/212256138.db2.gz NVZJXSARVOWIQW-VQZCRYCJSA-N 0 2 329.784 2.367 50 30 EEEALN C/N=C1\S[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)C(=O)N1C ZINC000021850466 212256141 /nfs/dbraw/zinc/25/61/41/212256141.db2.gz NVZJXSARVOWIQW-VQZCRYCJSA-N 0 2 329.784 2.367 50 30 EEEALN C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)cc(C)oc1=O ZINC000011617285 211226800 /nfs/dbraw/zinc/22/68/00/211226800.db2.gz ZDDNIFADMKUMSG-NVNXTCNLSA-N 0 2 348.271 2.306 50 30 EEEALN CCOc1ccc(Cl)c(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)n1 ZINC000103717402 463406330 /nfs/dbraw/zinc/40/63/30/463406330.db2.gz FESCDZJMJOTIHR-JTQLQIEISA-N 0 2 344.758 2.490 50 30 EEEALN N#Cc1nc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)[nH]c1C#N ZINC000026269139 463156911 /nfs/dbraw/zinc/15/69/11/463156911.db2.gz CROAOWQDDLPXCU-UHFFFAOYSA-N 0 2 333.351 2.243 50 30 EEEALN CCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238263 462651306 /nfs/dbraw/zinc/65/13/06/462651306.db2.gz CQUQFCOHPUZKRP-SNVBAGLBSA-N 0 2 329.381 2.352 50 30 EEEALN O=C(C[C@@H]1S/C(=N/C2CCCC2)NC1=O)NCc1ccccc1 ZINC000021132129 527142261 /nfs/dbraw/zinc/14/22/61/527142261.db2.gz AZEFCELEDFNNSX-AWEZNQCLSA-N 0 2 331.441 2.223 50 30 EEEALN COC[C@H](C)n1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O ZINC000014165159 462916061 /nfs/dbraw/zinc/91/60/61/462916061.db2.gz JXIBCKYTXRLEQK-LBPRGKRZSA-N 0 2 326.352 2.172 50 30 EEEALN Cc1nc2c(cnn2C(C)C)cc1C(O)=C(C#N)C(=O)N1CCCC1 ZINC000102004403 463383558 /nfs/dbraw/zinc/38/35/58/463383558.db2.gz VZWYOZGSELFVFX-OAHLLOKOSA-N 0 2 339.399 2.266 50 30 EEEALN CC(=O)c1ccc(NC(=O)CC2SC(=NCC(C)C)NC2=O)cc1 ZINC000036308406 518363346 /nfs/dbraw/zinc/36/33/46/518363346.db2.gz GCIBVNPBTIJDMG-CQSZACIVSA-N 0 2 347.440 2.461 50 30 EEEALN CC(=O)c1ccc(NC(=O)C[C@H]2SC(=NCC(C)C)NC2=O)cc1 ZINC000036308406 518363352 /nfs/dbraw/zinc/36/33/52/518363352.db2.gz GCIBVNPBTIJDMG-CQSZACIVSA-N 0 2 347.440 2.461 50 30 EEEALN CCc1cn[nH]c1[C@@H]1CCCN(C(=O)c2cc(C#N)c(=O)[nH]c2C)C1 ZINC000067947966 215257491 /nfs/dbraw/zinc/25/74/91/215257491.db2.gz WKXLIAKTHTUMHO-CYBMUJFWSA-N 0 2 339.399 2.273 50 30 EEEALN CCCCNC(=O)C[C@@H]1S/C(=N/N=C(\C)c2ccccc2)NC1=O ZINC000005503704 520629424 /nfs/dbraw/zinc/62/94/24/520629424.db2.gz MWEXHRISBBZZRP-PVGUKEHMSA-N 0 2 346.456 2.305 50 30 EEEALN CCCCNC(=O)CC1S/C(=N/N=C(\C)c2ccccc2)NC1=O ZINC000005503704 520629431 /nfs/dbraw/zinc/62/94/31/520629431.db2.gz MWEXHRISBBZZRP-PVGUKEHMSA-N 0 2 346.456 2.305 50 30 EEEALN CC/N=C1\SC(CC(=O)Nc2ccccc2OC)C(=O)N1CC ZINC000004681921 210246311 /nfs/dbraw/zinc/24/63/11/210246311.db2.gz XWRWKEZCPQIANA-VLUKHXRESA-N 0 2 335.429 2.364 50 30 EEEALN CC/N=C1\S[C@H](CC(=O)Nc2ccccc2OC)C(=O)N1CC ZINC000004681921 210246316 /nfs/dbraw/zinc/24/63/16/210246316.db2.gz XWRWKEZCPQIANA-VLUKHXRESA-N 0 2 335.429 2.364 50 30 EEEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000443738 462563466 /nfs/dbraw/zinc/56/34/66/462563466.db2.gz GFCXXUDGARUXQC-HNNXBMFYSA-N 0 2 339.307 2.479 50 30 EEEALN COC(=O)c1ccc(NC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000177927 462545346 /nfs/dbraw/zinc/54/53/46/462545346.db2.gz XIONMPTXZOQNHA-UHFFFAOYSA-N 0 2 348.380 2.496 50 30 EEEALN COCCn1c(C(O)=C(C#N)C(=O)N2CCCC2)cc2ccccc21 ZINC000101372434 463377850 /nfs/dbraw/zinc/37/78/50/463377850.db2.gz XJXSPZRALGBDCS-HNNXBMFYSA-N 0 2 339.395 2.233 50 30 EEEALN CCCCNC(=O)C[C@H]1S/C(=N/N=C(\C)c2ccccc2)NC1=O ZINC000005503699 520628579 /nfs/dbraw/zinc/62/85/79/520628579.db2.gz MWEXHRISBBZZRP-MQMKENTISA-N 0 2 346.456 2.305 50 30 EEEALN CCCCNC(=O)CC1S/C(=N/N=C(\C)c2ccccc2)NC1=O ZINC000005503699 520628590 /nfs/dbraw/zinc/62/85/90/520628590.db2.gz MWEXHRISBBZZRP-MQMKENTISA-N 0 2 346.456 2.305 50 30 EEEALN O=C(Nc1ccncc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000038142886 213202911 /nfs/dbraw/zinc/20/29/11/213202911.db2.gz KRWLYWKRKDOQQI-UHFFFAOYSA-N 0 2 333.216 2.443 50 30 EEEALN C=CCn1c(=O)c2ccc(C(=O)NCC(F)(F)F)cc2[nH]c1=S ZINC000029816261 212682004 /nfs/dbraw/zinc/68/20/04/212682004.db2.gz POXNNVTYWQCLOY-UHFFFAOYSA-N 0 2 343.330 2.163 50 30 EEEALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNCc1ccccc1 ZINC000004738567 462636616 /nfs/dbraw/zinc/63/66/16/462636616.db2.gz OZOCNXLLZHWPPF-PZUDMAOCSA-N 0 2 339.326 2.296 50 30 EEEALN C=CCc1cc(-c2nccn2[C@H](C)c2n[nH]c(=O)[nH]2)cc(OC)c1O ZINC000071751468 463421961 /nfs/dbraw/zinc/42/19/61/463421961.db2.gz DDGCDRDMIYCHOT-SNVBAGLBSA-N 0 2 341.371 2.426 50 30 EEEALN O=c1[nH]c(NN=Cc2ccc3c(c2)OCO3)nnc1-c1ccccc1 ZINC000004158773 210133463 /nfs/dbraw/zinc/13/34/63/210133463.db2.gz KXYXGKGEGFFBDT-GIJQJNRQSA-N 0 2 335.323 2.419 50 30 EEEALN O=C(CC1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccccc1 ZINC000004755790 210272691 /nfs/dbraw/zinc/27/26/91/210272691.db2.gz FLIYDQCLZJPTMV-VZWMTCDZSA-N 0 2 342.380 2.230 50 30 EEEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccccc1 ZINC000004755790 210272694 /nfs/dbraw/zinc/27/26/94/210272694.db2.gz FLIYDQCLZJPTMV-VZWMTCDZSA-N 0 2 342.380 2.230 50 30 EEEALN N#Cc1c(N2CCCC2)nn2cc(C(=O)c3ccccc3O)cnc12 ZINC000014184468 462917020 /nfs/dbraw/zinc/91/70/20/462917020.db2.gz DIGVYHZJEHJQLF-UHFFFAOYSA-N 0 2 333.351 2.138 50 30 EEEALN COCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])ccc2O)c1C#N ZINC000036024600 463434326 /nfs/dbraw/zinc/43/43/26/463434326.db2.gz LDZNHNLTHGZCTQ-QGMBQPNBSA-N 0 2 341.327 2.468 50 30 EEEALN COCc1cc(C)nc(N=NCc2cc([N+](=O)[O-])ccc2O)c1C#N ZINC000036024600 463434331 /nfs/dbraw/zinc/43/43/31/463434331.db2.gz LDZNHNLTHGZCTQ-QGMBQPNBSA-N 0 2 341.327 2.468 50 30 EEEALN Cc1ccc(S(=O)(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000017072525 462994959 /nfs/dbraw/zinc/99/49/59/462994959.db2.gz XLCXDJXESAADMR-SXGWCWSVSA-N 0 2 349.368 2.230 50 30 EEEALN CC/N=C1/SC(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000100896275 219110216 /nfs/dbraw/zinc/11/02/16/219110216.db2.gz ORCGPFDYBFATGA-PHODEOQFSA-N 0 2 349.412 2.084 50 30 EEEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)N1CC ZINC000100896275 219110218 /nfs/dbraw/zinc/11/02/18/219110218.db2.gz ORCGPFDYBFATGA-PHODEOQFSA-N 0 2 349.412 2.084 50 30 EEEALN C/N=C1/SC(CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000100880424 219110428 /nfs/dbraw/zinc/11/04/28/219110428.db2.gz UEPRAXTWCPGZBP-KDSBZSBUSA-N 0 2 343.355 2.176 50 30 EEEALN C/N=C1/S[C@@H](CC(=O)Nc2ccccc2OC(F)F)C(=O)N1C ZINC000100880424 219110431 /nfs/dbraw/zinc/11/04/31/219110431.db2.gz UEPRAXTWCPGZBP-KDSBZSBUSA-N 0 2 343.355 2.176 50 30 EEEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000549846 462569963 /nfs/dbraw/zinc/56/99/63/462569963.db2.gz ORZOBXWUPAGSNK-HNNXBMFYSA-N 0 2 339.307 2.479 50 30 EEEALN CCCCNC(O)=NS(=O)(=O)c1c(Cl)nc(C)cc1OC ZINC000004576397 462635215 /nfs/dbraw/zinc/63/52/15/462635215.db2.gz KHTWFVHIFRNMGF-UHFFFAOYSA-N 0 2 335.813 2.044 50 30 EEEALN CCCCNC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000005238224 462651092 /nfs/dbraw/zinc/65/10/92/462651092.db2.gz CITNQEGBPWGAPM-UHFFFAOYSA-N 0 2 342.424 2.317 50 30 EEEALN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1C=Nc1ccc(F)cc1 ZINC000100967378 463375791 /nfs/dbraw/zinc/37/57/91/463375791.db2.gz SJHIXWFYNPTBNW-AWQFTUOYSA-N 0 2 343.289 2.260 50 30 EEEALN CCC[C@@H](C#N)NC(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000103469598 463403501 /nfs/dbraw/zinc/40/35/01/463403501.db2.gz PNZQUXPOWDYSRU-NSHDSACASA-N 0 2 330.413 2.127 50 30 EEEALN O=C(C[C@@H]1S/C(=N\c2ccccn2)NC1=O)NCc1ccccc1 ZINC000027577295 527146358 /nfs/dbraw/zinc/14/63/58/527146358.db2.gz OWDTZKOEEOYWBU-ZDUSSCGKSA-N 0 2 340.408 2.007 50 30 EEEALN