smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000013799249 132354568 /nfs/dbraw/zinc/35/45/68/132354568.db2.gz ZJJMUANSPKIFSU-LGMDPLHJSA-N 0 2 431.452 2.372 50 10 IECALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CN[C@@H](CO)Cc1ccccc1 ZINC000020623329 527048765 /nfs/dbraw/zinc/04/87/65/527048765.db2.gz AGQQNWVLAIOJAU-QJISPJEISA-N 0 2 444.285 2.109 50 10 IECALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C2=O)cc1 ZINC000009310844 556279208 /nfs/dbraw/zinc/27/92/08/556279208.db2.gz VIDWVIAGXBYDSZ-GZTJUZNOSA-N 0 2 438.436 2.476 50 10 IECALN C[C@H](NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)C(=O)NCc1ccco1 ZINC000072311892 556591654 /nfs/dbraw/zinc/59/16/54/556591654.db2.gz FDHLXNWIPFUAMH-LBPRGKRZSA-N 0 2 449.510 2.282 50 10 IECALN COc1ccc(NC=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c(OC)c1 ZINC000016662466 556621194 /nfs/dbraw/zinc/62/11/94/556621194.db2.gz RZERJEDQAHIMHS-KAMYIIQDSA-N 0 2 427.413 2.300 50 10 IECALN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)c1 ZINC000017086555 556657535 /nfs/dbraw/zinc/65/75/35/556657535.db2.gz LHRLBNLWTSBCQM-KAMYIIQDSA-N 0 2 427.413 2.300 50 10 IECALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100790373 556674364 /nfs/dbraw/zinc/67/43/64/556674364.db2.gz NWELCZSXTMCQTQ-AQTBWJFISA-N 0 2 431.452 2.372 50 10 IECALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102412997 557321750 /nfs/dbraw/zinc/32/17/50/557321750.db2.gz ZJJMUANSPKIFSU-GHRIWEEISA-N 0 2 431.452 2.372 50 10 IECALN CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101350785 568795458 /nfs/dbraw/zinc/79/54/58/568795458.db2.gz GAXRUZUIUFEYNU-LFIBNONCSA-N 0 2 448.888 2.169 50 10 IECALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NN1C(=O)c2cccc3cccc(c32)C1=O ZINC000013125705 132345414 /nfs/dbraw/zinc/34/54/14/132345414.db2.gz ODDDRHGWVCSEAH-ATVHPVEESA-N 0 2 426.388 2.107 50 10 IECALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNNC(=S)Nc2ccccc2)C1=O ZINC000013512643 132349069 /nfs/dbraw/zinc/34/90/69/132349069.db2.gz ISFMFSIZKCSPDI-WYMLVPIESA-N 0 2 425.470 2.043 50 10 IECALN CC(=O)N(C)C1CCN(C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)CC1 ZINC000072311887 556592690 /nfs/dbraw/zinc/59/26/90/556592690.db2.gz YJSKVNHDAULBAA-UHFFFAOYSA-N 0 2 437.543 2.337 50 10 IECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)c1 ZINC000101171332 557260233 /nfs/dbraw/zinc/26/02/33/557260233.db2.gz NFOGWLCFLNBYDF-GHRIWEEISA-N 0 2 434.452 2.484 50 10 IECALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764098 557297885 /nfs/dbraw/zinc/29/78/85/557297885.db2.gz NTHQWKGUVVWIKN-HXUWFJFHSA-N 0 2 447.495 2.054 50 10 IECALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764098 557297888 /nfs/dbraw/zinc/29/78/88/557297888.db2.gz NTHQWKGUVVWIKN-HXUWFJFHSA-N 0 2 447.495 2.054 50 10 IECALN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1OC ZINC000020392112 569363361 /nfs/dbraw/zinc/36/33/61/569363361.db2.gz LAUFHWLQOPMOFX-UHFFFAOYSA-N 0 2 440.496 2.293 50 10 biogenic IECALN COc1ccc(-c2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1OC ZINC000020392112 569363362 /nfs/dbraw/zinc/36/33/62/569363362.db2.gz LAUFHWLQOPMOFX-UHFFFAOYSA-N 0 2 440.496 2.293 50 10 biogenic IECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c1 ZINC000008456931 132282321 /nfs/dbraw/zinc/28/23/21/132282321.db2.gz BOSRVMHWJCQQFH-RGEXLXHISA-N 0 2 434.452 2.046 50 10 IECALN Cn1c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2n(C)c1=O ZINC000013566770 132350360 /nfs/dbraw/zinc/35/03/60/132350360.db2.gz ZTNVCZVCEODZNA-UVTDQMKNSA-N 0 2 425.832 2.109 50 10 IECALN CN(C)c1ccc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)NN2)cc1 ZINC000013591257 132351304 /nfs/dbraw/zinc/35/13/04/132351304.db2.gz BSBMFOPVXXQCHL-OTZFSBHDSA-N 0 2 425.876 2.482 50 10 IECALN Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000001069305 525083292 /nfs/dbraw/zinc/08/32/92/525083292.db2.gz KTQHFBPWBNYAKC-WOJGMQOQSA-N 0 2 435.436 2.227 50 10 IECALN CCOC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000000874145 535699370 /nfs/dbraw/zinc/69/93/70/535699370.db2.gz IJSOLHISSQDLQG-DHDCSXOGSA-N 0 2 438.392 2.024 50 10 IECALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016160773 556586073 /nfs/dbraw/zinc/58/60/73/556586073.db2.gz PVNVLPXDSXXWND-HKWRFOASSA-N 0 2 426.498 2.426 50 10 IECALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101148362 557262353 /nfs/dbraw/zinc/26/23/53/557262353.db2.gz WPMVQSXSXTURIH-LDADJPATSA-N 0 2 434.905 2.329 50 10 IECALN CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000038177519 557563120 /nfs/dbraw/zinc/56/31/20/557563120.db2.gz GAXRUZUIUFEYNU-WJDWOHSUSA-N 0 2 448.888 2.169 50 10 IECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)c(F)c3)C2=O)cc1 ZINC000002144365 132248320 /nfs/dbraw/zinc/24/83/20/132248320.db2.gz HLGAQXJPFTVXQZ-SFQUDFHCSA-N 0 2 425.416 2.337 50 10 IECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002399123 132253721 /nfs/dbraw/zinc/25/37/21/132253721.db2.gz LUDWYMXAAHUFIT-XEYRCQSKSA-N 0 2 432.436 2.009 50 10 IECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002399125 536694021 /nfs/dbraw/zinc/69/40/21/536694021.db2.gz LUDWYMXAAHUFIT-UMEYKSNOSA-N 0 2 432.436 2.009 50 10 IECALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000095471032 569371853 /nfs/dbraw/zinc/37/18/53/569371853.db2.gz LXMBPGFPQSJJAU-CPNJWEJPSA-N 0 2 428.514 2.293 50 10 IECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000002245297 536694577 /nfs/dbraw/zinc/69/45/77/536694577.db2.gz ZUPYAIJZYJKEEH-UMEYKSNOSA-N 0 2 446.463 2.317 50 10 IECALN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nonc43)cc2)C1 ZINC000013949124 556344108 /nfs/dbraw/zinc/34/41/08/556344108.db2.gz LDUHRRFDKHQLMS-CYBMUJFWSA-N 0 2 436.515 2.444 50 10 IECALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000018127504 556684466 /nfs/dbraw/zinc/68/44/66/556684466.db2.gz FSWYWBTYCIONRZ-BMANGOCTSA-N 0 2 432.392 2.168 50 10 IECALN CSCC[C@@H](NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)OC(C)(C)C ZINC000001858766 562925052 /nfs/dbraw/zinc/92/50/52/562925052.db2.gz RPZKWILODOJCSM-ATGUSINASA-N 0 2 437.493 2.345 50 10 IECALN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1 ZINC000195761009 569205554 /nfs/dbraw/zinc/20/55/54/569205554.db2.gz HOEAZBRHGAEOSQ-ATVHPVEESA-N 0 2 437.433 2.260 50 10 IECALN Cn1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cn1 ZINC000096220913 569386776 /nfs/dbraw/zinc/38/67/76/569386776.db2.gz HZBVFOJFOUNIPO-NSHDSACASA-N 0 2 436.376 2.457 50 10 biogenic IECALN Cn1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cn1 ZINC000096220913 569386777 /nfs/dbraw/zinc/38/67/77/569386777.db2.gz HZBVFOJFOUNIPO-NSHDSACASA-N 0 2 436.376 2.457 50 10 biogenic IECALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000009311797 132313472 /nfs/dbraw/zinc/31/34/72/132313472.db2.gz KIMJYSXULFQDAT-WQRHYEAKSA-N 0 2 433.420 2.489 50 10 IECALN COc1ccc(N2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000016974155 556651837 /nfs/dbraw/zinc/65/18/37/556651837.db2.gz JWHDXWKVCXSULB-QGOAFFKASA-N 0 2 447.451 2.072 50 10 IECALN COc1cccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)c1 ZINC000019371191 556748344 /nfs/dbraw/zinc/74/83/44/556748344.db2.gz ZUPGQWRPDMTWDN-UHFFFAOYSA-N 0 2 426.469 2.409 50 10 IECALN COc1cccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)c1 ZINC000019371191 556748347 /nfs/dbraw/zinc/74/83/47/556748347.db2.gz ZUPGQWRPDMTWDN-UHFFFAOYSA-N 0 2 426.469 2.409 50 10 IECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000000671052 557132929 /nfs/dbraw/zinc/13/29/29/557132929.db2.gz PYKUJWKOTDMNRI-OQLLNIDSSA-N 0 2 425.397 2.075 50 10 IECALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101148332 557262458 /nfs/dbraw/zinc/26/24/58/557262458.db2.gz VELDPSCFTXYAPD-LDADJPATSA-N 0 2 434.905 2.329 50 10 IECALN Cc1cc(NS(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)nc(C)n1 ZINC000100937615 557279096 /nfs/dbraw/zinc/27/90/96/557279096.db2.gz YQYLDIRLWXQXSH-UHFFFAOYSA-N 0 2 432.458 2.026 50 10 IECALN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNNc1c(F)c(F)c(F)c(F)c1F ZINC000008926241 562966121 /nfs/dbraw/zinc/96/61/21/562966121.db2.gz LWPANUJHQKOPGA-TWGQIWQCSA-N 0 2 426.301 2.461 50 10 IECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OCC(N)=O)c3)C2=O)cc1 ZINC000001007256 524393287 /nfs/dbraw/zinc/39/32/87/524393287.db2.gz WXYPQRRPYOAXLH-OQLLNIDSSA-N 0 2 425.397 2.075 50 10 IECALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000002904028 535658353 /nfs/dbraw/zinc/65/83/53/535658353.db2.gz KMQAIOHCLXXFQR-ZSOIEALJSA-N 0 2 427.369 2.374 50 10 IECALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(N)=O ZINC000002989356 535659094 /nfs/dbraw/zinc/65/90/94/535659094.db2.gz WYACTEYVRNJGBE-OQLLNIDSSA-N 0 2 443.843 2.269 50 10 IECALN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNNc1c(F)c(F)c(F)c(F)c1F ZINC000013570859 556522243 /nfs/dbraw/zinc/52/22/43/556522243.db2.gz LWPANUJHQKOPGA-RMKNXTFCSA-N 0 2 426.301 2.461 50 10 IECALN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000025222699 557200043 /nfs/dbraw/zinc/20/00/43/557200043.db2.gz ARYXHTNANDLVLY-UHFFFAOYSA-N 0 2 436.852 2.149 50 10 IECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c1 ZINC000103790293 557441687 /nfs/dbraw/zinc/44/16/87/557441687.db2.gz BOSRVMHWJCQQFH-XMHGGMMESA-N 0 2 434.452 2.046 50 10 IECALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000015219420 557460561 /nfs/dbraw/zinc/46/05/61/557460561.db2.gz AIGLHGOYBOPICT-RIYZIHGNSA-N 0 2 427.369 2.374 50 10 IECALN Cn1nccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222386 569387186 /nfs/dbraw/zinc/38/71/86/569387186.db2.gz KGMLZRKEPRAIQE-SNVBAGLBSA-N 0 2 436.376 2.457 50 10 biogenic IECALN Cn1nccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222386 569387187 /nfs/dbraw/zinc/38/71/87/569387187.db2.gz KGMLZRKEPRAIQE-SNVBAGLBSA-N 0 2 436.376 2.457 50 10 biogenic IECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1 ZINC000009334923 132313845 /nfs/dbraw/zinc/31/38/45/132313845.db2.gz MAYIYURNZKLIGC-QPEQYQDCSA-N 0 2 428.397 2.093 50 10 IECALN COc1cccc(N2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 ZINC000100773059 556668869 /nfs/dbraw/zinc/66/88/69/556668869.db2.gz NIMSXQAZHIZCMW-AQTBWJFISA-N 0 2 447.451 2.072 50 10 IECALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000019863650 556934178 /nfs/dbraw/zinc/93/41/78/556934178.db2.gz KINCSDVYYXRSBG-VBQJREDUSA-N 0 2 425.319 2.404 50 10 IECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000020291265 557005749 /nfs/dbraw/zinc/00/57/49/557005749.db2.gz ITNHLBODJVTRMS-ITICKHJUSA-N 0 2 446.463 2.317 50 10 IECALN COc1ccc(Oc2coc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000020440591 557016919 /nfs/dbraw/zinc/01/69/19/557016919.db2.gz ZOAKESXAYMVMRU-UHFFFAOYSA-N 0 2 426.469 2.409 50 10 IECALN COc1ccc(Oc2coc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000020440591 557016921 /nfs/dbraw/zinc/01/69/21/557016921.db2.gz ZOAKESXAYMVMRU-UHFFFAOYSA-N 0 2 426.469 2.409 50 10 IECALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(=C(O)c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000170620751 557217228 /nfs/dbraw/zinc/21/72/28/557217228.db2.gz KINCSDVYYXRSBG-CPUCHLNUSA-N 0 2 425.319 2.404 50 10 IECALN COC(=O)CC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423669 557260467 /nfs/dbraw/zinc/26/04/67/557260467.db2.gz OUAQROXQXWFKTR-UNOMPAQXSA-N 0 2 446.460 2.125 50 10 IECALN COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423669 557260471 /nfs/dbraw/zinc/26/04/71/557260471.db2.gz OUAQROXQXWFKTR-UNOMPAQXSA-N 0 2 446.460 2.125 50 10 IECALN Cn1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cn1 ZINC000096220915 569386761 /nfs/dbraw/zinc/38/67/61/569386761.db2.gz HZBVFOJFOUNIPO-LLVKDONJSA-N 0 2 436.376 2.457 50 10 biogenic IECALN Cn1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cn1 ZINC000096220915 569386762 /nfs/dbraw/zinc/38/67/62/569386762.db2.gz HZBVFOJFOUNIPO-LLVKDONJSA-N 0 2 436.376 2.457 50 10 biogenic IECALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000001201628 132239371 /nfs/dbraw/zinc/23/93/71/132239371.db2.gz DWMQAATYLIYUGN-MHWRWJLKSA-N 0 2 440.408 2.126 50 10 IECALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1OC ZINC000013810140 132354769 /nfs/dbraw/zinc/35/47/69/132354769.db2.gz DRSHVVOKSYVRQD-JYRVWZFOSA-N 0 2 426.381 2.312 50 10 IECALN Cn1nccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222384 569387209 /nfs/dbraw/zinc/38/72/09/569387209.db2.gz KGMLZRKEPRAIQE-JTQLQIEISA-N 0 2 436.376 2.457 50 10 biogenic IECALN Cn1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222384 569387211 /nfs/dbraw/zinc/38/72/11/569387211.db2.gz KGMLZRKEPRAIQE-JTQLQIEISA-N 0 2 436.376 2.457 50 10 biogenic IECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)c1 ZINC000009335035 132313821 /nfs/dbraw/zinc/31/38/21/132313821.db2.gz VUUXLMLPFJRGLR-RIYZIHGNSA-N 0 2 442.424 2.396 50 10 IECALN COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C2=O)c1 ZINC000009334955 132313843 /nfs/dbraw/zinc/31/38/43/132313843.db2.gz WVJDQSGUPXXIIJ-PTNGSMBKSA-N 0 2 442.424 2.396 50 10 IECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(OC)c(OC)cc3OC)C2=O)c1 ZINC000013774751 132354576 /nfs/dbraw/zinc/35/45/76/132354576.db2.gz HUEDMZDGAHYOLB-ZSOIEALJSA-N 0 2 442.424 2.396 50 10 IECALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000013810105 132354788 /nfs/dbraw/zinc/35/47/88/132354788.db2.gz QZPHLPLNHVQFKM-PXNMLYILSA-N 0 2 447.403 2.414 50 10 IECALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CN[C@H](CO)Cc1ccccc1 ZINC000020623332 527048135 /nfs/dbraw/zinc/04/81/35/527048135.db2.gz AGQQNWVLAIOJAU-ZCQLHAAUSA-N 0 2 444.285 2.109 50 10 IECALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000036083123 556592643 /nfs/dbraw/zinc/59/26/43/556592643.db2.gz KINCSDVYYXRSBG-CKEIUWERSA-N 0 2 425.319 2.404 50 10 IECALN Nc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c1 ZINC000018177778 557245945 /nfs/dbraw/zinc/24/59/45/557245945.db2.gz DVZNZYJKXBMJQO-NTEUORMPSA-N 0 2 448.220 2.452 50 10 IECALN CCN(CCO)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000008926042 132298228 /nfs/dbraw/zinc/29/82/28/132298228.db2.gz MAFHLEFYCKEWQO-UYRXBGFRSA-N 0 2 439.468 2.189 50 10 IECALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000009436143 132317709 /nfs/dbraw/zinc/31/77/09/132317709.db2.gz IGXLUDREIJMUEK-QINSGFPZSA-N 0 2 435.415 2.202 50 10 IECALN CCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCN(S(=O)(=O)N(C)C)CC1 ZINC000079485448 569330991 /nfs/dbraw/zinc/33/09/91/569330991.db2.gz XIUIFXSQZOWNSR-UHFFFAOYSA-N 0 2 443.953 2.029 50 10 IECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNCCc3c[nH]c4ccccc34)C2=O)c1 ZINC000002434440 132254322 /nfs/dbraw/zinc/25/43/22/132254322.db2.gz NFOGWLCFLNBYDF-LGMDPLHJSA-N 0 2 434.452 2.484 50 10 IECALN C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nonc43)cc2)C1 ZINC000013949125 556344216 /nfs/dbraw/zinc/34/42/16/556344216.db2.gz LDUHRRFDKHQLMS-ZDUSSCGKSA-N 0 2 436.515 2.444 50 10 IECALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000016312058 556599768 /nfs/dbraw/zinc/59/97/68/556599768.db2.gz JIWJZUHLVLPIOI-DEDYPNTBSA-N 0 2 428.514 2.293 50 10 IECALN COc1ccc(N2C(=O)NC(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000100758615 556667251 /nfs/dbraw/zinc/66/72/51/556667251.db2.gz JWHDXWKVCXSULB-AQTBWJFISA-N 0 2 447.451 2.072 50 10 IECALN CCCCOC[C@@](CO)(NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O)OCCCC ZINC000102505699 557339676 /nfs/dbraw/zinc/33/96/76/557339676.db2.gz YGEQVLJUCTWZKT-JIDPPIHHSA-N 0 2 433.505 2.065 50 10 IECALN O=c1c2ccc([O-])c(C[NH+]3CCN(CCO)CC3)c2occ1-c1ccc2c(c1)OCCO2 ZINC000020437791 569365556 /nfs/dbraw/zinc/36/55/56/569365556.db2.gz NWYIWZZMLOQAAD-UHFFFAOYSA-N 0 2 438.480 2.047 50 10 IECALN O=c1c2ccc([O-])c(CN3CC[NH+](CCO)CC3)c2occ1-c1ccc2c(c1)OCCO2 ZINC000020437791 569365557 /nfs/dbraw/zinc/36/55/57/569365557.db2.gz NWYIWZZMLOQAAD-UHFFFAOYSA-N 0 2 438.480 2.047 50 10 IECALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1 ZINC000095471536 569372044 /nfs/dbraw/zinc/37/20/44/569372044.db2.gz ZGLICNLZEGUOBU-RGEXLXHISA-N 0 2 434.452 2.046 50 10 IECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000002265139 132250597 /nfs/dbraw/zinc/25/05/97/132250597.db2.gz LSCAKHQFRHAKJG-ITICKHJUSA-N 0 2 446.463 2.317 50 10 IECALN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1O ZINC000013562084 556517914 /nfs/dbraw/zinc/51/79/14/556517914.db2.gz KAEMEHJBNLPEHH-GHXNOFRVSA-N 0 2 436.205 2.467 50 10 IECALN C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)C(=O)NCc1ccco1 ZINC000072311893 556591726 /nfs/dbraw/zinc/59/17/26/556591726.db2.gz FDHLXNWIPFUAMH-GFCCVEGCSA-N 0 2 449.510 2.282 50 10 IECALN COc1ccccc1N1C(=O)NC(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000100791965 556673027 /nfs/dbraw/zinc/67/30/27/556673027.db2.gz HIBAKJOXTUZBMX-SSZFMOIBSA-N 0 2 447.451 2.072 50 10 IECALN Cc1c(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100791425 556673111 /nfs/dbraw/zinc/67/31/11/556673111.db2.gz MHRGYAIQVKTNNL-AQTBWJFISA-N 0 2 431.452 2.372 50 10 IECALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100794083 556674199 /nfs/dbraw/zinc/67/41/99/556674199.db2.gz IGXLUDREIJMUEK-NTCAYCPXSA-N 0 2 435.415 2.202 50 10 IECALN CN(C)c1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)NN2)cc1 ZINC000013591256 132351266 /nfs/dbraw/zinc/35/12/66/132351266.db2.gz BSBMFOPVXXQCHL-QCPHZMBFSA-N 0 2 425.876 2.482 50 10 IECALN CCc1nnc(NS(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)s1 ZINC000101268483 557268674 /nfs/dbraw/zinc/26/86/74/557268674.db2.gz PAAQDHSKKAIRRY-UHFFFAOYSA-N 0 2 438.487 2.033 50 10 IECALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000102570163 557354697 /nfs/dbraw/zinc/35/46/97/557354697.db2.gz PVNVLPXDSXXWND-HMMYKYKNSA-N 0 2 426.498 2.426 50 10 IECALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000002137427 132248277 /nfs/dbraw/zinc/24/82/77/132248277.db2.gz QKBURAIJQLWWQV-JXAWBTAJSA-N 0 2 442.497 2.296 50 10 IECALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000002245308 132249816 /nfs/dbraw/zinc/24/98/16/132249816.db2.gz ZUPYAIJZYJKEEH-XEYRCQSKSA-N 0 2 446.463 2.317 50 10 IECALN CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000013424405 535699583 /nfs/dbraw/zinc/69/95/83/535699583.db2.gz IJSOLHISSQDLQG-OQLLNIDSSA-N 0 2 438.392 2.024 50 10 IECALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000008435020 556173132 /nfs/dbraw/zinc/17/31/32/556173132.db2.gz UECJMOXJMPKBFB-QPEQYQDCSA-N 0 2 434.189 2.481 50 10 IECALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc(OC)c(OC)c(OC)c3)C2=O)cc1 ZINC000016662467 556621224 /nfs/dbraw/zinc/62/12/24/556621224.db2.gz MPOJMFLKWCCECB-PTNGSMBKSA-N 0 2 427.413 2.300 50 10 IECALN COc1cccc(N2C(=O)NC(=O)C(=CNc3cc(OC)c(OC)c(OC)c3)C2=O)c1 ZINC000016662485 556621245 /nfs/dbraw/zinc/62/12/45/556621245.db2.gz VQRWQMRGJWSIHM-PTNGSMBKSA-N 0 2 427.413 2.300 50 10 IECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000020291267 557005675 /nfs/dbraw/zinc/00/56/75/557005675.db2.gz ITNHLBODJVTRMS-ZPBCLNFZSA-N 0 2 446.463 2.317 50 10 IECALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764095 557297860 /nfs/dbraw/zinc/29/78/60/557297860.db2.gz NTHQWKGUVVWIKN-FQEVSTJZSA-N 0 2 447.495 2.054 50 10 IECALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764095 557297863 /nfs/dbraw/zinc/29/78/63/557297863.db2.gz NTHQWKGUVVWIKN-FQEVSTJZSA-N 0 2 447.495 2.054 50 10 IECALN CSCC[C@H](NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)OC(C)(C)C ZINC000001858772 562925011 /nfs/dbraw/zinc/92/50/11/562925011.db2.gz RPZKWILODOJCSM-GOFCXVBSSA-N 0 2 437.493 2.345 50 10 IECALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000002265137 536694598 /nfs/dbraw/zinc/69/45/98/536694598.db2.gz LSCAKHQFRHAKJG-ZPBCLNFZSA-N 0 2 446.463 2.317 50 10 IECALN O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(=C(O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000019863657 556934148 /nfs/dbraw/zinc/93/41/48/556934148.db2.gz KINCSDVYYXRSBG-JJRVBVJISA-N 0 2 425.319 2.404 50 10 IECALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000020290782 557005684 /nfs/dbraw/zinc/00/56/84/557005684.db2.gz FNGYWPDDCXRDTK-NTEUORMPSA-N 0 2 444.241 2.434 50 10 IECALN CCCCOC[C@](CO)(NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O)OCCCC ZINC000102505707 557339659 /nfs/dbraw/zinc/33/96/59/557339659.db2.gz YGEQVLJUCTWZKT-MTPVXSITSA-N 0 2 433.505 2.065 50 10 IECALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000104218109 557452827 /nfs/dbraw/zinc/45/28/27/557452827.db2.gz QKBURAIJQLWWQV-NBVRZTHBSA-N 0 2 442.497 2.296 50 10 IECALN