smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=N/O)c2ccccc2N1CCOc1ccc2ccccc2c1 ZINC000039853893 453945814 /nfs/dbraw/zinc/94/58/14/453945814.db2.gz UGYUQYOFTWSDNX-XUTLUUPISA-N 0 2 332.359 3.444 50 30 EGEALN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=N/O)cc1 ZINC000016310734 453599603 /nfs/dbraw/zinc/59/96/03/453599603.db2.gz MTPHCMOBPMUDKM-CXUHLZMHSA-N 0 2 325.773 3.224 50 30 EGEALN COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCC3)c1O ZINC000004150737 295027327 /nfs/dbraw/zinc/02/73/27/295027327.db2.gz FZLFHDYIPUJKSR-QGMBQPNBSA-N 0 2 343.364 3.481 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000079423 452500245 /nfs/dbraw/zinc/50/02/45/452500245.db2.gz SHPLLJHOSVXHSP-OAHLLOKOSA-N 0 2 328.755 3.224 50 30 EGEALN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1ccccc1C ZINC000100005665 281701046 /nfs/dbraw/zinc/70/10/46/281701046.db2.gz LAXHHVNLBQUZCR-MNDPQUGUSA-N 0 2 337.339 3.094 50 30 EGEALN CC/N=C1\SC(CC(=O)Nc2ccccc2Cl)C(=O)N1CC ZINC000013427590 453463121 /nfs/dbraw/zinc/46/31/21/453463121.db2.gz NWECZMAWDSRFGK-UWENYHRYSA-N 0 2 339.848 3.008 50 30 EGEALN CC/N=C1\S[C@H](CC(=O)Nc2ccccc2Cl)C(=O)N1CC ZINC000013427590 453463129 /nfs/dbraw/zinc/46/31/29/453463129.db2.gz NWECZMAWDSRFGK-UWENYHRYSA-N 0 2 339.848 3.008 50 30 EGEALN CC(=O)OCC1=Cc2ccccc2N(C(=O)c2ccccc2)[C@@H]1C#N ZINC000068741490 454048636 /nfs/dbraw/zinc/04/86/36/454048636.db2.gz QMZRRIRNMMYOAR-LJQANCHMSA-N 0 2 332.359 3.186 50 30 EGEALN CC(=O)OCC1=Cc2ccccc2N(C(=O)c2ccccc2)C1C#N ZINC000068741490 454048642 /nfs/dbraw/zinc/04/86/42/454048642.db2.gz QMZRRIRNMMYOAR-LJQANCHMSA-N 0 2 332.359 3.186 50 30 EGEALN O=C1Nc2ccccc2[C@H]1N/N=C/c1cc(Cl)cc(Cl)c1O ZINC000022343453 1291213112 /nfs/dbraw/zinc/21/31/12/1291213112.db2.gz UBXRDFCZBUFPDB-BPGOPIFBSA-N 0 2 336.178 3.316 50 30 EGEALN Cc1noc(C)c1CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000031619745 202207497 /nfs/dbraw/zinc/20/74/97/202207497.db2.gz LOLYVWSKBGOOCS-UHFFFAOYSA-N 0 2 338.392 3.206 50 30 EGEALN O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000013546229 258056192 /nfs/dbraw/zinc/05/61/92/258056192.db2.gz HSPMPDLWEZPKRX-NTEUORMPSA-N 0 2 341.348 3.192 50 30 EGEALN COc1ccc(NC(C)=O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000003136158 452745087 /nfs/dbraw/zinc/74/50/87/452745087.db2.gz UUTVRIPCNUBBIH-RQZCQDPDSA-N 0 2 329.312 3.018 50 30 EGEALN C=CCn1c(O)c(C(=O)Nc2ccc(C)cc2)c(=O)c2ccccc21 ZINC000006556780 452954070 /nfs/dbraw/zinc/95/40/70/452954070.db2.gz CAXBYPQUSITVIA-UHFFFAOYSA-N 0 2 334.375 3.454 50 30 EGEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)cc2)c1=O ZINC000006556780 452954075 /nfs/dbraw/zinc/95/40/75/452954075.db2.gz CAXBYPQUSITVIA-UHFFFAOYSA-N 0 2 334.375 3.454 50 30 EGEALN CCOc1ccc(CN2c3ccc(C)cc3/C(=N/O)C2=O)cc1OC ZINC000039853924 453945357 /nfs/dbraw/zinc/94/53/57/453945357.db2.gz FAGZWTKGEAWFHQ-ZZEZOPTASA-N 0 2 340.379 3.127 50 30 EGEALN CC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1 ZINC000095545385 454230252 /nfs/dbraw/zinc/23/02/52/454230252.db2.gz ILXQIIKTWWXIPM-UHFFFAOYSA-N 0 2 325.777 3.144 50 30 EGEALN Cc1ccccc1NC(=O)CC1S/C(=N/C2CCCCC2)NC1=O ZINC000012463110 211390453 /nfs/dbraw/zinc/39/04/53/211390453.db2.gz MDXVLNWNJQBXFM-HNNXBMFYSA-N 0 2 345.468 3.244 50 30 EGEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/C2CCCCC2)NC1=O ZINC000012463110 211390457 /nfs/dbraw/zinc/39/04/57/211390457.db2.gz MDXVLNWNJQBXFM-HNNXBMFYSA-N 0 2 345.468 3.244 50 30 EGEALN Cc1ccc(NC(=O)CC2S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 ZINC000012447816 211386966 /nfs/dbraw/zinc/38/69/66/211386966.db2.gz SPYSRFPNYGKKJX-IJYGLTAASA-N 0 2 347.484 3.440 50 30 EGEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 ZINC000012447816 211386972 /nfs/dbraw/zinc/38/69/72/211386972.db2.gz SPYSRFPNYGKKJX-IJYGLTAASA-N 0 2 347.484 3.440 50 30 EGEALN CCCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000031773592 453854151 /nfs/dbraw/zinc/85/41/51/453854151.db2.gz HLKZIHNWEXWLOR-LLVKDONJSA-N 0 2 343.408 3.155 50 30 EGEALN CCCCCCCc1nc2nc(C)c(Br)c(=O)n2[nH]1 ZINC000103707014 219319736 /nfs/dbraw/zinc/31/97/36/219319736.db2.gz ITIVFJIAYUOCOX-UHFFFAOYSA-N 0 2 327.226 3.001 50 30 EGEALN O=C(CC1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(F)cc1 ZINC000003627817 210069274 /nfs/dbraw/zinc/06/92/74/210069274.db2.gz HSLARZPBQUOKTO-CQSZACIVSA-N 0 2 343.383 3.074 50 30 EGEALN O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(F)cc1 ZINC000003627817 210069280 /nfs/dbraw/zinc/06/92/80/210069280.db2.gz HSLARZPBQUOKTO-CQSZACIVSA-N 0 2 343.383 3.074 50 30 EGEALN O=C1/C(=N\O)c2ccccc2N1CCOc1cccc2ccccc21 ZINC000039853892 213242987 /nfs/dbraw/zinc/24/29/87/213242987.db2.gz CCYDPLRVNJJTTP-VZCXRCSSSA-N 0 2 332.359 3.444 50 30 EGEALN CCCCCCCNC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000001893236 452681670 /nfs/dbraw/zinc/68/16/70/452681670.db2.gz DWGPNTMJUZGRCY-SSZFMOIBSA-N 0 2 343.427 3.022 50 30 EGEALN CC(=NNc1nc2ccccc2c(=O)n1O)c1ccc(Cl)cc1 ZINC000005442555 452873933 /nfs/dbraw/zinc/87/39/33/452873933.db2.gz BFAIXSYOPZKHEX-VXLYETTFSA-N 0 2 328.759 3.123 50 30 EGEALN CC/N=C1/SC(CC(=O)Nc2ccccc2Cl)C(=O)N1CC ZINC000102962612 219243850 /nfs/dbraw/zinc/24/38/50/219243850.db2.gz NWECZMAWDSRFGK-OPGVCCBYSA-N 0 2 339.848 3.008 50 30 EGEALN CC/N=C1/S[C@H](CC(=O)Nc2ccccc2Cl)C(=O)N1CC ZINC000102962612 219243852 /nfs/dbraw/zinc/24/38/52/219243852.db2.gz NWECZMAWDSRFGK-OPGVCCBYSA-N 0 2 339.848 3.008 50 30 EGEALN Cc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)NC1=O ZINC000006896018 453004962 /nfs/dbraw/zinc/00/49/62/453004962.db2.gz IRHISQBFTLFQRG-OAHLLOKOSA-N 0 2 339.420 3.243 50 30 EGEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)NC1=O ZINC000006896018 453004977 /nfs/dbraw/zinc/00/49/77/453004977.db2.gz IRHISQBFTLFQRG-OAHLLOKOSA-N 0 2 339.420 3.243 50 30 EGEALN COc1ccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)c2ccccc12 ZINC000100006801 219088276 /nfs/dbraw/zinc/08/82/76/219088276.db2.gz RWHSKYOYQJWJBT-SRZZPIQSSA-N 0 2 345.358 3.129 50 30 EGEALN COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1c1ccc(F)cc1 ZINC000000273556 278062716 /nfs/dbraw/zinc/06/27/16/278062716.db2.gz FJTXVAFBMSTRJH-KRWDZBQOSA-N 0 2 341.338 3.323 50 30 EGEALN N#Cc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000000383841 452575342 /nfs/dbraw/zinc/57/53/42/452575342.db2.gz IIKGPWIQIIRGSK-UHFFFAOYSA-N 0 2 326.299 3.378 50 30 EGEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)cc2)c1=O ZINC000100498438 219100219 /nfs/dbraw/zinc/10/02/19/219100219.db2.gz OJHXNUZRYLRMNQ-UHFFFAOYSA-N 0 2 334.375 3.454 50 30 EGEALN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1cccc(C)c1 ZINC000004674694 281700926 /nfs/dbraw/zinc/70/09/26/281700926.db2.gz OSJGSSMKRZDKCE-KNTRCKAVSA-N 0 2 337.339 3.094 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000535238 452616043 /nfs/dbraw/zinc/61/60/43/452616043.db2.gz IFMLKNGOPSNUJP-MRXNPFEDSA-N 0 2 338.319 3.084 50 30 EGEALN O=C(CC(N=Nc1ncccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F ZINC000100912945 219111230 /nfs/dbraw/zinc/11/12/30/219111230.db2.gz ZKBGZIMZOMTREY-IMSWQSDUSA-N 0 2 344.171 3.324 50 30 EGEALN Cc1ccccc1NC(=O)CC1S/C(=N/C2CCCCC2)NC1=O ZINC000012463109 211390188 /nfs/dbraw/zinc/39/01/88/211390188.db2.gz MDXVLNWNJQBXFM-OAHLLOKOSA-N 0 2 345.468 3.244 50 30 EGEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N/C2CCCCC2)NC1=O ZINC000012463109 211390190 /nfs/dbraw/zinc/39/01/90/211390190.db2.gz MDXVLNWNJQBXFM-OAHLLOKOSA-N 0 2 345.468 3.244 50 30 EGEALN C[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000100842609 219108697 /nfs/dbraw/zinc/10/86/97/219108697.db2.gz XJVYTMOFCZTFCV-WGKGOADCSA-N 0 2 346.433 3.027 50 30 EGEALN CC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000100842609 219108700 /nfs/dbraw/zinc/10/87/00/219108700.db2.gz XJVYTMOFCZTFCV-WGKGOADCSA-N 0 2 346.433 3.027 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(F)cc1 ZINC000000080224 209406077 /nfs/dbraw/zinc/40/60/77/209406077.db2.gz LEQUCPMBDDNNFN-INIZCTEOSA-N 0 2 327.311 3.020 50 30 EGEALN Cc1cc(O)c(C(=O)/C=C/c2ccccc2Br)c(=O)o1 ZINC000013125098 453447956 /nfs/dbraw/zinc/44/79/56/453447956.db2.gz ZIJPAMQADXGOFI-VOTSOKGWSA-N 0 2 335.153 3.312 50 30 EGEALN COc1ccc(-c2cc3c(nn2)-c2ccccc2/C3=N/O)cc1OC ZINC000012338479 211353293 /nfs/dbraw/zinc/35/32/93/211353293.db2.gz OLKGIAOPSJGRSR-QOCHGBHMSA-N 0 2 333.347 3.368 50 30 EGEALN O=C(CC1S/C(=N\c2ccccc2)NC1=O)Nc1ccccc1F ZINC000006473722 210637501 /nfs/dbraw/zinc/63/75/01/210637501.db2.gz HBVHOQOZTDXNDV-CQSZACIVSA-N 0 2 343.383 3.074 50 30 EGEALN O=C(C[C@H]1S/C(=N\c2ccccc2)NC1=O)Nc1ccccc1F ZINC000006473722 210637503 /nfs/dbraw/zinc/63/75/03/210637503.db2.gz HBVHOQOZTDXNDV-CQSZACIVSA-N 0 2 343.383 3.074 50 30 EGEALN CC/N=C1\SC(CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1CC ZINC000005705713 210522477 /nfs/dbraw/zinc/52/24/77/210522477.db2.gz NSWSTHHLQCSPJL-ORIGZDJFSA-N 0 2 347.484 3.280 50 30 EGEALN CC/N=C1\S[C@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1CC ZINC000005705713 210522482 /nfs/dbraw/zinc/52/24/82/210522482.db2.gz NSWSTHHLQCSPJL-ORIGZDJFSA-N 0 2 347.484 3.280 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000000082756 452501934 /nfs/dbraw/zinc/50/19/34/452501934.db2.gz HVCJIYUJGLOKAU-MRXNPFEDSA-N 0 2 329.302 3.454 50 30 EGEALN CC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1CC ZINC000018265478 453650318 /nfs/dbraw/zinc/65/03/18/453650318.db2.gz LDWJLKZUBFBIGU-FUYOWACXSA-N 0 2 339.848 3.008 50 30 EGEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1CC ZINC000018265478 453650322 /nfs/dbraw/zinc/65/03/22/453650322.db2.gz LDWJLKZUBFBIGU-FUYOWACXSA-N 0 2 339.848 3.008 50 30 EGEALN CCCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000031773594 453854023 /nfs/dbraw/zinc/85/40/23/453854023.db2.gz HLKZIHNWEXWLOR-NSHDSACASA-N 0 2 343.408 3.155 50 30 EGEALN C=CCN1C(=O)NC(=O)C(=C(O)C=Cc2c[nH]c3ccccc23)C1=O ZINC000101234300 219119440 /nfs/dbraw/zinc/11/94/40/219119440.db2.gz UZSRTDQAMUBOPW-KAAZQUNHSA-N 0 2 337.335 3.098 50 30 EGEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000101231797 454469771 /nfs/dbraw/zinc/46/97/71/454469771.db2.gz UYKVDGJKCUICCP-GHNGSUTGSA-N 0 2 349.386 3.303 50 30 EGEALN Cc1ccc(OCCN2c3ccc(Cl)cc3/C(=N/O)C2=O)cc1 ZINC000039854131 213243601 /nfs/dbraw/zinc/24/36/01/213243601.db2.gz FKHMQHTUIBQXNX-MNDPQUGUSA-N 0 2 330.771 3.252 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000000035067 452493838 /nfs/dbraw/zinc/49/38/38/452493838.db2.gz DUISCRIIYHFMHZ-INIZCTEOSA-N 0 2 329.302 3.454 50 30 EGEALN NC(=O)c1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000033395066 453914627 /nfs/dbraw/zinc/91/46/27/453914627.db2.gz WVXXQYPQBYUSBN-QGMBQPNBSA-N 0 2 345.380 3.090 50 30 EGEALN CCOc1ccccc1C=NNc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000003945116 210094683 /nfs/dbraw/zinc/09/46/83/210094683.db2.gz FJBNIDSLGNQMBE-XDHOZWIPSA-N 0 2 335.367 3.089 50 30 EGEALN Cc1n[nH]c(C)c1C[N@@H+](C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095368338 218301318 /nfs/dbraw/zinc/30/13/18/218301318.db2.gz LIVLRVJLJHVEGT-QGZVFWFLSA-N 0 2 340.427 3.085 50 30 EGEALN Cc1n[nH]c(C)c1C[N@H+](C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095368338 218301321 /nfs/dbraw/zinc/30/13/21/218301321.db2.gz LIVLRVJLJHVEGT-QGZVFWFLSA-N 0 2 340.427 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/nfs/dbraw/zinc/94/99/65/1292949965.db2.gz UBXRDFCZBUFPDB-VXSOZLBZSA-N 0 2 336.178 3.316 50 30 EGEALN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1cccc(C)c1 ZINC000101493741 219129167 /nfs/dbraw/zinc/12/91/67/219129167.db2.gz OSJGSSMKRZDKCE-MNDPQUGUSA-N 0 2 337.339 3.094 50 30 EGEALN CC/N=C1/SC(CC(=O)Nc2ccccc2Cl)C(=O)N1CC ZINC000102962609 219244300 /nfs/dbraw/zinc/24/43/00/219244300.db2.gz NWECZMAWDSRFGK-FUYOWACXSA-N 0 2 339.848 3.008 50 30 EGEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2Cl)C(=O)N1CC ZINC000102962609 219244302 /nfs/dbraw/zinc/24/43/02/219244302.db2.gz NWECZMAWDSRFGK-FUYOWACXSA-N 0 2 339.848 3.008 50 30 EGEALN NC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959328 219064911 /nfs/dbraw/zinc/06/49/11/219064911.db2.gz JNGVWWCBCXGOOA-UHFFFAOYSA-N 0 2 325.077 3.420 50 30 EGEALN Cc1cc(O)c(C=NNc2ncc(C(F)(F)F)cc2Cl)c(=O)o1 ZINC000004091483 258050816 /nfs/dbraw/zinc/05/08/16/258050816.db2.gz RAQMTZYPCANKPN-PTXOJBNSSA-N 0 2 347.680 3.167 50 30 EGEALN 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COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2F)c1 ZINC000000548645 452620513 /nfs/dbraw/zinc/62/05/13/452620513.db2.gz FALARGXHXHDVOU-KRWDZBQOSA-N 0 2 341.338 3.323 50 30 EGEALN O=[N+]([O-])c1ccc(O)c(C=NNc2ncc(Cl)cc2Cl)c1 ZINC000033845979 453917495 /nfs/dbraw/zinc/91/74/95/453917495.db2.gz LKVJEDOPYILLRI-FZSIALSZSA-N 0 2 327.127 3.448 50 30 EGEALN COc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1NC(C)=O ZINC000044011185 454085965 /nfs/dbraw/zinc/08/59/65/454085965.db2.gz MNHZEUYFNYFKAS-RQZCQDPDSA-N 0 2 329.312 3.018 50 30 EGEALN Cc1cccnc1C[N@@H+](C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095382115 218315029 /nfs/dbraw/zinc/31/50/29/218315029.db2.gz KCOQJJDUYTYFGM-GOSISDBHSA-N 0 2 337.423 3.449 50 30 EGEALN Cc1cccnc1C[N@H+](C)[C@@H](C(=O)[O-])c1ccc(C(C)(C)C#N)cc1 ZINC000095382115 218315030 /nfs/dbraw/zinc/31/50/30/218315030.db2.gz KCOQJJDUYTYFGM-GOSISDBHSA-N 0 2 337.423 3.449 50 30 EGEALN N#CC(=NNc1ccccc1[N+](=O)[O-])C(=O)c1ccccc1Cl ZINC000103743962 219323316 /nfs/dbraw/zinc/32/33/16/219323316.db2.gz MKWGWQZQSIEDFA-CPNJWEJPSA-N 0 2 328.715 3.423 50 30 EGEALN CCOC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000015831966 453586682 /nfs/dbraw/zinc/58/66/82/453586682.db2.gz DUVDSOJPYDKTSD-LLVKDONJSA-N 0 2 343.408 3.073 50 30 EGEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NN=c1[nH]c2ccccc2o1 ZINC000005921348 452910336 /nfs/dbraw/zinc/91/03/36/452910336.db2.gz JJSHLRWCCDKDFR-YBFXNURJSA-N 0 2 333.351 3.474 50 30 EGEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=[NH+][N-]c1nc2ccccc2o1 ZINC000005921348 452910344 /nfs/dbraw/zinc/91/03/44/452910344.db2.gz JJSHLRWCCDKDFR-YBFXNURJSA-N 0 2 333.351 3.474 50 30 EGEALN CC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1C ZINC000000481475 452606629 /nfs/dbraw/zinc/60/66/29/452606629.db2.gz CSYDNAQXSHTNGP-UHFFFAOYSA-N 0 2 339.804 3.452 50 30 EGEALN Cc1ccc(NC(=O)CC2S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 ZINC000018175682 453646005 /nfs/dbraw/zinc/64/60/05/453646005.db2.gz SPYSRFPNYGKKJX-RAJOGRCSSA-N 0 2 347.484 3.440 50 30 EGEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\C(C)C)N(C(C)C)C2=O)cc1 ZINC000018175682 453646006 /nfs/dbraw/zinc/64/60/06/453646006.db2.gz SPYSRFPNYGKKJX-RAJOGRCSSA-N 0 2 347.484 3.440 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000000450237 209608431 /nfs/dbraw/zinc/60/84/31/209608431.db2.gz CPIOJOZJRHKMMA-INIZCTEOSA-N 0 2 338.319 3.084 50 30 EGEALN Cc1cccc(NC(=O)CC2S/C(=N/C3CCCCC3)NC2=O)c1 ZINC000012462816 524607247 /nfs/dbraw/zinc/60/72/47/524607247.db2.gz NKGLBDMKNKWKRR-HNNXBMFYSA-N 0 2 345.468 3.244 50 30 EGEALN Cc1cccc(NC(=O)C[C@@H]2S/C(=N/C3CCCCC3)NC2=O)c1 ZINC000012462816 524607254 /nfs/dbraw/zinc/60/72/54/524607254.db2.gz NKGLBDMKNKWKRR-HNNXBMFYSA-N 0 2 345.468 3.244 50 30 EGEALN Cc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c(O)c1 ZINC000004728736 210262725 /nfs/dbraw/zinc/26/27/25/210262725.db2.gz MRXFVDXJGFKWPO-HWKANZROSA-N 0 2 341.319 3.371 50 30 EGEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2)c1=O ZINC000100470666 258046897 /nfs/dbraw/zinc/04/68/97/258046897.db2.gz MXZDNRBCVMNSIW-UHFFFAOYSA-N 0 2 334.375 3.454 50 30 EGEALN COc1ccc2c(c1)/C(=N/O)C[C@H](c1ccc3c(c1)OCCO3)O2 ZINC000000138862 452517433 /nfs/dbraw/zinc/51/74/33/452517433.db2.gz JMXDIOXXKGVCPY-GMYFBSLISA-N 0 2 327.336 3.169 50 30 EGEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000000273540 452551532 /nfs/dbraw/zinc/55/15/32/452551532.db2.gz KAHAVDPIYHSQCH-KRWDZBQOSA-N 0 2 341.338 3.323 50 30 EGEALN O=C(c1cccn1C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000003154176 452746108 /nfs/dbraw/zinc/74/61/08/452746108.db2.gz QDNPZSQXOXEWQR-UHFFFAOYSA-N 0 2 329.118 3.003 50 30 EGEALN O=C1c2ccccc2S/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004822292 210287442 /nfs/dbraw/zinc/28/74/42/210287442.db2.gz HXSJFWZWFFQRMY-PEZBUJJGSA-N 0 2 344.308 3.217 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000000035068 452493729 /nfs/dbraw/zinc/49/37/29/452493729.db2.gz DUISCRIIYHFMHZ-MRXNPFEDSA-N 0 2 329.302 3.454 50 30 EGEALN CCCCc1cc(=O)oc2c(C)c(O)c(C(=O)/C=C/N(C)C)cc12 ZINC000013690761 453482458 /nfs/dbraw/zinc/48/24/58/453482458.db2.gz RWTYWTHJVJESKV-CMDGGOBGSA-N 0 2 329.396 3.408 50 30 EGEALN CCOc1ccccc1NC(O)=NS(=O)(=O)c1ccc(C)cc1 ZINC000000205664 452535650 /nfs/dbraw/zinc/53/56/50/452535650.db2.gz UUIQVKLKKMXJLU-UHFFFAOYSA-N 0 2 334.397 3.109 50 30 EGEALN CCN(CC)c1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 ZINC000008747281 453232357 /nfs/dbraw/zinc/23/23/57/453232357.db2.gz ZOEKYAYGHVINTN-DHZHZOJOSA-N 0 2 327.380 3.396 50 30 EGEALN Cc1ccc(NC(=O)CC2SC(=NN=CC(C)C)NC2=O)cc1 ZINC000018093470 453643704 /nfs/dbraw/zinc/64/37/04/453643704.db2.gz BTVGLOVJIPHZAD-YRUBURHZSA-N 0 2 332.429 3.393 50 30 EGEALN Cc1ccc(NC(=O)C[C@@H]2SC(=NN=CC(C)C)NC2=O)cc1 ZINC000018093470 453643708 /nfs/dbraw/zinc/64/37/08/453643708.db2.gz BTVGLOVJIPHZAD-YRUBURHZSA-N 0 2 332.429 3.393 50 30 EGEALN COc1ccc(C=CC(=O)C=C(O)c2ccc(OC)cc2O)cc1 ZINC000017779675 523384253 /nfs/dbraw/zinc/38/42/53/523384253.db2.gz NZUWOAATXJDDFO-ZZXKWVIFSA-N 0 2 326.348 3.265 50 30 biogenic EGEALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1 ZINC000100298616 219095840 /nfs/dbraw/zinc/09/58/40/219095840.db2.gz GMCMWONMAGXRPD-FYJGNVAPSA-N 0 2 349.390 3.352 50 30 EGEALN NC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 ZINC000012403731 211369156 /nfs/dbraw/zinc/36/91/56/211369156.db2.gz YNQPAMAERKALIN-QGMBQPNBSA-N 0 2 345.380 3.090 50 30 EGEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000000273549 452553175 /nfs/dbraw/zinc/55/31/75/452553175.db2.gz KAHAVDPIYHSQCH-QGZVFWFLSA-N 0 2 341.338 3.323 50 30 EGEALN COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(F)cc2)c1 ZINC000000536451 452618271 /nfs/dbraw/zinc/61/82/71/452618271.db2.gz ZRTXXARWKAJJSZ-KRWDZBQOSA-N 0 2 341.338 3.323 50 30 EGEALN O=C1/C(=N\O)c2ccccc2N1CCCOc1ccccc1Cl ZINC000039853898 213241914 /nfs/dbraw/zinc/24/19/14/213241914.db2.gz IGTUTNOTXOYNNK-MNDPQUGUSA-N 0 2 330.771 3.334 50 30 EGEALN CC(C)COC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000021658749 212237168 /nfs/dbraw/zinc/23/71/68/212237168.db2.gz ZIEBWPDKKMSURT-UHFFFAOYSA-N 0 2 343.408 3.012 50 30 EGEALN N#Cc1c(=O)[nH]c2c(c1-c1ccc3c(c1)OCO3)COc1ccccc1-2 ZINC000036646259 303173906 /nfs/dbraw/zinc/17/39/06/303173906.db2.gz IEVFKOZVGBBFDC-UHFFFAOYSA-N 0 2 344.326 3.202 50 30 EGEALN O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000032789158 453890661 /nfs/dbraw/zinc/89/06/61/453890661.db2.gz HSPMPDLWEZPKRX-ZROIWOOFSA-N 0 2 341.348 3.192 50 30 EGEALN N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(C2CCCCC2)c1=O ZINC000003887449 210085302 /nfs/dbraw/zinc/08/53/02/210085302.db2.gz BVDGRCYHTPIYLX-UHFFFAOYSA-N 0 2 340.354 3.301 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(F)cc1 ZINC000000080233 452500585 /nfs/dbraw/zinc/50/05/85/452500585.db2.gz LEQUCPMBDDNNFN-MRXNPFEDSA-N 0 2 327.311 3.020 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000535237 452615979 /nfs/dbraw/zinc/61/59/79/452615979.db2.gz IFMLKNGOPSNUJP-INIZCTEOSA-N 0 2 338.319 3.084 50 30 EGEALN CC/N=C1\SC(CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1CC ZINC000005705712 452897690 /nfs/dbraw/zinc/89/76/90/452897690.db2.gz NSWSTHHLQCSPJL-JGWKNBOWSA-N 0 2 347.484 3.280 50 30 EGEALN CC/N=C1\S[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1CC ZINC000005705712 452897699 /nfs/dbraw/zinc/89/76/99/452897699.db2.gz NSWSTHHLQCSPJL-JGWKNBOWSA-N 0 2 347.484 3.280 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccccc1F ZINC000017838268 453638385 /nfs/dbraw/zinc/63/83/85/453638385.db2.gz CUSUMEOSPXIFFB-INIZCTEOSA-N 0 2 327.311 3.020 50 30 EGEALN CC(=O)OCC1=Cc2ccccc2N(C(=O)c2ccccc2)[C@H]1C#N ZINC000068741492 454048844 /nfs/dbraw/zinc/04/88/44/454048844.db2.gz QMZRRIRNMMYOAR-IBGZPJMESA-N 0 2 332.359 3.186 50 30 EGEALN CC(=O)OCC1=Cc2ccccc2N(C(=O)c2ccccc2)C1C#N ZINC000068741492 454048848 /nfs/dbraw/zinc/04/88/48/454048848.db2.gz QMZRRIRNMMYOAR-IBGZPJMESA-N 0 2 332.359 3.186 50 30 EGEALN Cc1ccc(N2CCOCC2)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000057351143 132199772 /nfs/dbraw/zinc/19/97/72/132199772.db2.gz LZNVNDKCBJFHPA-XDHOZWIPSA-N 0 2 341.367 3.196 50 30 EGEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1F ZINC000006692775 452968771 /nfs/dbraw/zinc/96/87/71/452968771.db2.gz CUSUMEOSPXIFFB-MRXNPFEDSA-N 0 2 327.311 3.020 50 30 EGEALN C/C(=N\Nc1ccccc1)c1c(O)c(Br)c(C)oc1=O ZINC000169726890 454930624 /nfs/dbraw/zinc/93/06/24/454930624.db2.gz HTHHXCBTJDQREA-LZYBPNLTSA-N 0 2 337.173 3.252 50 30 EGEALN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000012342648 211352764 /nfs/dbraw/zinc/35/27/64/211352764.db2.gz KTKLYYZHBLRDHP-UXBLZVDNSA-N 0 2 328.176 3.369 50 30 EGEALN Cc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 ZINC000005584067 452887182 /nfs/dbraw/zinc/88/71/82/452887182.db2.gz XZSVENAFEDKZJX-HNNXBMFYSA-N 0 2 339.420 3.243 50 30 EGEALN Cc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000005584067 452887190 /nfs/dbraw/zinc/88/71/90/452887190.db2.gz XZSVENAFEDKZJX-HNNXBMFYSA-N 0 2 339.420 3.243 50 30 EGEALN C[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000100842611 219109016 /nfs/dbraw/zinc/10/90/16/219109016.db2.gz XJVYTMOFCZTFCV-ICDILTBESA-N 0 2 346.433 3.027 50 30 EGEALN CC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000100842611 219109019 /nfs/dbraw/zinc/10/90/19/219109019.db2.gz XJVYTMOFCZTFCV-ICDILTBESA-N 0 2 346.433 3.027 50 30 EGEALN Cc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)NC1=O ZINC000006896019 453003782 /nfs/dbraw/zinc/00/37/82/453003782.db2.gz IRHISQBFTLFQRG-HNNXBMFYSA-N 0 2 339.420 3.243 50 30 EGEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)NC1=O ZINC000006896019 453003792 /nfs/dbraw/zinc/00/37/92/453003792.db2.gz IRHISQBFTLFQRG-HNNXBMFYSA-N 0 2 339.420 3.243 50 30 EGEALN CCOC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000015831968 453586820 /nfs/dbraw/zinc/58/68/20/453586820.db2.gz DUVDSOJPYDKTSD-NSHDSACASA-N 0 2 343.408 3.073 50 30 EGEALN COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2F)c1 ZINC000000548646 452620305 /nfs/dbraw/zinc/62/03/05/452620305.db2.gz FALARGXHXHDVOU-QGZVFWFLSA-N 0 2 341.338 3.323 50 30 EGEALN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1ccc(C)cc1 ZINC000013898384 453490117 /nfs/dbraw/zinc/49/01/17/453490117.db2.gz AWLTYTAHTSXHEA-KNTRCKAVSA-N 0 2 337.339 3.094 50 30 EGEALN CC(C)c1ccc(C=NNc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000004338128 210174768 /nfs/dbraw/zinc/17/47/68/210174768.db2.gz OXNRKLGCYIGYRH-UDWIEESQSA-N 0 2 333.395 3.401 50 30 EGEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000101231795 454469749 /nfs/dbraw/zinc/46/97/49/454469749.db2.gz UYKVDGJKCUICCP-SELCWUDQSA-N 0 2 349.386 3.303 50 30 EGEALN