smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1ccccc1C=NNc1nnc2c3cccc(C)c3nc-2[n-]1 ZINC000032929368 520807139 /nfs/dbraw/zinc/80/71/39/520807139.db2.gz XLAFEYMAEWJBDN-JJFYIABZSA-N -1 0 404.430 3.202 50 30 HGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(OC)cc2OC)O3)CC1 ZINC000022575532 521687692 /nfs/dbraw/zinc/68/76/92/521687692.db2.gz QHWMDMQFBRVTOJ-XKZIYDEJSA-N -1 0 424.497 3.163 50 30 HGEARM COc1cc(Br)cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)c1O ZINC000027528222 522024468 /nfs/dbraw/zinc/02/44/68/522024468.db2.gz KLADQIUXJFTMCC-QGMBQPNBSA-N -1 0 424.276 3.182 50 30 HGEARM O=C([O-])COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl ZINC000032638466 527617632 /nfs/dbraw/zinc/61/76/32/527617632.db2.gz NQSSGIYRAFDRBH-NHDPSOOVSA-N -1 0 418.858 3.269 50 30 HGEARM CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(F)cc1 ZINC000004699907 557583396 /nfs/dbraw/zinc/58/33/96/557583396.db2.gz SRBHDUFIYMSFDD-GTOLFZDISA-N -1 0 401.419 3.114 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2ccc(-c3ccc(Br)cc3)o2)nc1O ZINC000006998975 557733135 /nfs/dbraw/zinc/73/31/35/557733135.db2.gz WOOHUIMYZJQQAT-VFJJTOLMSA-N -1 0 422.260 3.105 50 30 HGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008743979 557804324 /nfs/dbraw/zinc/80/43/24/557804324.db2.gz XQIAKEXZEMSQOT-GOSISDBHSA-N -1 0 410.382 3.376 50 30 HGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000004427140 558536887 /nfs/dbraw/zinc/53/68/87/558536887.db2.gz CVOMWTPFVYKXFD-GROYHEBESA-N -1 0 403.793 3.376 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)cc1 ZINC000013569841 558844429 /nfs/dbraw/zinc/84/44/29/558844429.db2.gz GCOPRWVVVRQHBL-SFHVURJKSA-N -1 0 405.385 3.407 50 30 HGEARM C[C@H](NC(=O)C(=Cc1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000082076813 559036341 /nfs/dbraw/zinc/03/63/41/559036341.db2.gz XVRGQBQUYVSWLI-YWEFTTLKSA-N -1 0 407.220 3.243 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009233643 559070535 /nfs/dbraw/zinc/07/05/35/559070535.db2.gz FIKNMRWGUMMGNI-AWEZNQCLSA-N -1 0 412.383 3.131 50 30 HGEARM COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005238294 560548630 /nfs/dbraw/zinc/54/86/30/560548630.db2.gz ZCTBDFPOJJAPLY-UHFFFAOYSA-N -1 0 406.467 3.356 50 30 HGEARM Cc1cccc(C(=O)N(Cc2ccc(C#N)cc2)c2nn3c(nc(C)c(C)c3=O)[nH]2)c1 ZINC000101878206 560804282 /nfs/dbraw/zinc/80/42/82/560804282.db2.gz LZJQONNDVRSXSJ-UHFFFAOYSA-N -1 0 412.453 3.062 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102490706 560812120 /nfs/dbraw/zinc/81/21/20/560812120.db2.gz VRTMGWOESDYSAA-GHNGSUTGSA-N -1 0 416.393 3.320 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000102803362 560826444 /nfs/dbraw/zinc/82/64/44/560826444.db2.gz VLTNUEMAOSBZGV-HVESIFNPSA-N -1 0 409.354 3.419 50 30 HGEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C1=O)CCC2 ZINC000103247776 560840496 /nfs/dbraw/zinc/84/04/96/560840496.db2.gz NKBVEHZOEWDLIR-NTEUORMPSA-N -1 0 412.858 3.341 50 30 HGEARM CCN(CC)S(=O)(=O)c1ccc2c(c1)c([O-])c(C#N)c(=O)n2-c1ccc(C)cc1 ZINC000103622063 560843523 /nfs/dbraw/zinc/84/35/23/560843523.db2.gz IMMSKUJOKCQJQI-GOSISDBHSA-N -1 0 411.483 3.026 50 30 HGEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)CCC2 ZINC000103871842 560844609 /nfs/dbraw/zinc/84/46/09/560844609.db2.gz ILFBOEKFDMFCQL-NTEUORMPSA-N -1 0 412.858 3.341 50 30 HGEARM C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)NCc1ccc(F)cc1 ZINC000024754820 568461329 /nfs/dbraw/zinc/46/13/29/568461329.db2.gz BLYAWFZBDCPROD-CYBMUJFWSA-N -1 0 408.458 3.245 50 30 HGEARM CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000019904250 568585356 /nfs/dbraw/zinc/58/53/56/568585356.db2.gz HDINGZPJCSASGF-HXUWFJFHSA-N -1 0 409.438 3.447 50 30 HGEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC(=O)[O-] ZINC000019904640 568585467 /nfs/dbraw/zinc/58/54/67/568585467.db2.gz VOYFRXGXZLYACA-GOSISDBHSA-N -1 0 415.829 3.402 50 30 HGEARM O=C(COc1ccc2c(c1)CCC2)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000095377467 568603314 /nfs/dbraw/zinc/60/33/14/568603314.db2.gz CKUSJSDSJPIFNE-UHFFFAOYSA-N -1 0 411.277 3.057 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1F)O2 ZINC000020503954 568619570 /nfs/dbraw/zinc/61/95/70/568619570.db2.gz HOMOQNAFDLCEMT-MOSHPQCFSA-N -1 0 401.434 3.242 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000020533536 568629530 /nfs/dbraw/zinc/62/95/30/568629530.db2.gz VISYPUXZHFZRDY-STZFKDTASA-N -1 0 413.470 3.112 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)NC3CCCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000030587725 568872891 /nfs/dbraw/zinc/87/28/91/568872891.db2.gz IAIRHEZERSVQEI-UHFFFAOYSA-N -1 0 412.515 3.248 50 30 HGEARM O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000001310797 568913900 /nfs/dbraw/zinc/91/39/00/568913900.db2.gz NFEOIQXNGDXRIF-YDZHTSKRSA-N -1 0 416.393 3.472 50 30 HGEARM Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c(C)n1-c1ccc(Cl)cc1 ZINC000006545747 569064823 /nfs/dbraw/zinc/06/48/23/569064823.db2.gz YEWGBFUXFOUMRY-UPWAIKHBSA-N -1 0 404.879 3.144 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000006813806 569137294 /nfs/dbraw/zinc/13/72/94/569137294.db2.gz XZDFEUDEWICCIN-QGZVFWFLSA-N -1 0 402.366 3.168 50 30 HGEARM CC1N=NC(=S)N1c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)c1 ZINC000328596023 569416057 /nfs/dbraw/zinc/41/60/57/569416057.db2.gz OGZIVJAZAYQLHM-UHFFFAOYSA-N -1 0 405.892 3.190 50 30 HGEARM N#Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)c(=O)[n-]c1=O ZINC000008781650 571119251 /nfs/dbraw/zinc/11/92/51/571119251.db2.gz SHBLUZAJDXQMIY-UHFFFAOYSA-N -1 0 408.723 3.257 50 30 HGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008827564 571122442 /nfs/dbraw/zinc/12/24/42/571122442.db2.gz AZZSKKKSEPSTFS-GOSISDBHSA-N -1 0 422.393 3.454 50 30 HGEARM N#Cc1c(=O)[n-]c(SCC(=O)OCCOc2ccccc2)nc1-c1ccccc1 ZINC000008844194 571124816 /nfs/dbraw/zinc/12/48/16/571124816.db2.gz BQLSBROKRPSDSM-UHFFFAOYSA-N -1 0 407.451 3.435 50 30 HGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c(OC)c1 ZINC000020573681 523418568 /nfs/dbraw/zinc/41/85/68/523418568.db2.gz CGMXNNVIIJMFOZ-MTJSOVHGSA-N -1 0 424.497 3.081 50 30 HGEARM O=C1C(=O)N(CCO)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(Br)cc1 ZINC000102801270 526952012 /nfs/dbraw/zinc/95/20/12/526952012.db2.gz SZRXURZGOKSLNG-UYTDBDHRSA-N -1 0 420.234 3.002 50 30 HGEARM O=C(CSc1ccc2c(c1)OCCO2)[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000048470849 527159206 /nfs/dbraw/zinc/15/92/06/527159206.db2.gz FCNXSJPBQZMQNX-UHFFFAOYSA-N -1 0 401.412 3.174 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001155423 557213470 /nfs/dbraw/zinc/21/34/70/557213470.db2.gz IIBWHQNCPUPLJW-SFHVURJKSA-N -1 0 416.393 3.476 50 30 HGEARM COC(=O)c1ccc(COc2ccccc2C=Nn2c(=S)[n-]nc2C(F)F)o1 ZINC000002793292 557764791 /nfs/dbraw/zinc/76/47/91/557764791.db2.gz JCEKUPYCTNAZBU-DNTJNYDQSA-N -1 0 408.386 3.345 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000020057407 558328672 /nfs/dbraw/zinc/32/86/72/558328672.db2.gz BXHXRJOYBKUYND-SFHVURJKSA-N -1 0 410.382 3.038 50 30 HGEARM CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000095201969 559079444 /nfs/dbraw/zinc/07/94/44/559079444.db2.gz QYPDLTUSLNXUOZ-FQEVSTJZSA-N -1 0 411.458 3.281 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCC(c2ccccc2)c2ccccc2)C1=O ZINC000101038501 560767055 /nfs/dbraw/zinc/76/70/55/560767055.db2.gz GCSCUFNGHOCFPT-HEHNFIMWSA-N -1 0 403.482 3.337 50 30 HGEARM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3C(=O)[O-])OCO4)cc1OC ZINC000018199221 560783731 /nfs/dbraw/zinc/78/37/31/560783731.db2.gz JLXFRZQWQQTMLF-XUSGNXJCSA-N -1 0 423.421 3.427 50 30 HGEARM COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccccc4)cs3)=C1NC2=O ZINC000101240244 560789583 /nfs/dbraw/zinc/78/95/83/560789583.db2.gz VHSLXPPAALTMEK-UHFFFAOYSA-N -1 0 419.462 3.329 50 30 HGEARM O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1 ZINC000102595829 560817685 /nfs/dbraw/zinc/81/76/85/560817685.db2.gz GSTUUDFTKSUHNI-GHNGSUTGSA-N -1 0 405.366 3.205 50 30 HGEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000102723788 560821515 /nfs/dbraw/zinc/82/15/15/560821515.db2.gz LPQPSFXYPNQYAN-NHFXJNLRSA-N -1 0 409.438 3.290 50 30 HGEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1 ZINC000102925185 560834235 /nfs/dbraw/zinc/83/42/35/560834235.db2.gz PHJSZPMLOACCKO-WOOAAIBNSA-N -1 0 405.410 3.403 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102930910 560835452 /nfs/dbraw/zinc/83/54/52/560835452.db2.gz GRDDLBHKOHOWJZ-UYTDBDHRSA-N -1 0 422.422 3.381 50 30 HGEARM COc1ccc(Nc2n[nH]c([N-]S(=O)(=O)c3cc(F)ccc3F)c2C#N)cc1 ZINC000095944012 568662782 /nfs/dbraw/zinc/66/27/82/568662782.db2.gz IEQTUHOTPXEISZ-UHFFFAOYSA-N -1 0 405.386 3.113 50 30 HGEARM CCc1nnc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000002745833 568806034 /nfs/dbraw/zinc/80/60/34/568806034.db2.gz LXACOUYSVAWFII-JTQLQIEISA-N -1 0 412.500 3.254 50 30 HGEARM O=C([N-]c1nnc(/N=C/c2cccs2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003227416 568864174 /nfs/dbraw/zinc/86/41/74/568864174.db2.gz CIDYVOKIASJDFY-VIZOYTHASA-N -1 0 404.389 3.419 50 30 HGEARM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])SC1=S ZINC000012343637 568994670 /nfs/dbraw/zinc/99/46/70/568994670.db2.gz HTDIRYZRGLDSCQ-GHXNOFRVSA-N -1 0 414.302 3.300 50 30 HGEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccccc1O ZINC000013945547 569001277 /nfs/dbraw/zinc/00/12/77/569001277.db2.gz YYWRZQXVUVECKD-UHFFFAOYSA-N -1 0 410.455 3.266 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000017137622 569275417 /nfs/dbraw/zinc/27/54/17/569275417.db2.gz JSQXWVMJRPAJPC-GOSISDBHSA-N -1 0 410.382 3.038 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)C1=O ZINC000009088174 571220118 /nfs/dbraw/zinc/22/01/18/571220118.db2.gz IEXNLLNPYQLZFU-HMMYKYKNSA-N -1 0 401.466 3.287 50 30 HGEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C)c3)c(=O)[n-]2)cc1 ZINC000034762841 519009689 /nfs/dbraw/zinc/00/96/89/519009689.db2.gz XOJABOVPWNTUKA-UHFFFAOYSA-N -1 0 404.470 3.366 50 30 HGEARM CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc([N+](=O)[O-])c1[O-] ZINC000001184552 520643450 /nfs/dbraw/zinc/64/34/50/520643450.db2.gz ISHFFRMECJGYAZ-ZVBGSRNCSA-N -1 0 414.443 3.232 50 30 HGEARM CCOC(=O)N1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033010402 520961789 /nfs/dbraw/zinc/96/17/89/520961789.db2.gz IANBQABBEYDKDO-UHFFFAOYSA-N -1 0 412.446 3.210 50 30 HGEARM Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cc(Cl)cc(Br)c2[O-])n1 ZINC000001212226 557243961 /nfs/dbraw/zinc/24/39/61/557243961.db2.gz KDCKYKDYZDXZHG-CNHKJKLMSA-N -1 0 409.675 3.393 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1 ZINC000008836928 557811459 /nfs/dbraw/zinc/81/14/59/557811459.db2.gz SGTZEFCORPMJNC-QGZVFWFLSA-N -1 0 420.356 3.307 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009235923 557831401 /nfs/dbraw/zinc/83/14/01/557831401.db2.gz FAMYCGQRBURGDI-LJQANCHMSA-N -1 0 424.409 3.346 50 30 HGEARM CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c1[O-] ZINC000004852178 559191341 /nfs/dbraw/zinc/19/13/41/559191341.db2.gz VBVIIJNKNVJMMR-AWQFTUOYSA-N -1 0 419.459 3.286 50 30 HGEARM COc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(C(=O)[O-])c1 ZINC000005130339 559249318 /nfs/dbraw/zinc/24/93/18/559249318.db2.gz BWRVAGVQUMIPAD-GIJQJNRQSA-N -1 0 408.277 3.476 50 30 HGEARM Oc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1n[nH]c2c1CCC2 ZINC000005626211 560634091 /nfs/dbraw/zinc/63/40/91/560634091.db2.gz NECDVUAAESMEAO-REZTVBANSA-N -1 0 405.281 3.170 50 30 HGEARM CS(=O)(=O)c1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000062639890 560636768 /nfs/dbraw/zinc/63/67/68/560636768.db2.gz HFYPHPABGZKSNX-UHFFFAOYSA-N -1 0 408.284 3.090 50 30 HGEARM C=CCn1c2ccccc2c([O-])c(-c2nc(-c3ccc(C(=O)OC)cc3)no2)c1=O ZINC000101725271 560799922 /nfs/dbraw/zinc/79/99/22/560799922.db2.gz OBESPFXPOIHITM-UHFFFAOYSA-N -1 0 403.394 3.397 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102529471 560812995 /nfs/dbraw/zinc/81/29/95/560812995.db2.gz PEXSPTYSZQFXFI-SELCWUDQSA-N -1 0 401.846 3.417 50 30 HGEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102511609 560815160 /nfs/dbraw/zinc/81/51/60/560815160.db2.gz FJLPHTHWSPZEAK-SELCWUDQSA-N -1 0 410.382 3.225 50 30 HGEARM Cn1c([O-])c(C(=Nc2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O ZINC000102646458 560819764 /nfs/dbraw/zinc/81/97/64/560819764.db2.gz YKAJIFJFHXKCIC-XLNRJJMWSA-N -1 0 415.902 3.455 50 30 HGEARM COc1cc(C(=O)[N-]S(C)(=O)=O)ccc1OCc1ccc(Br)cc1 ZINC000048486824 568443002 /nfs/dbraw/zinc/44/30/02/568443002.db2.gz HOMCXHIWXOHJHB-UHFFFAOYSA-N -1 0 414.277 3.301 50 30 HGEARM Cc1cc(C)c(C)c(S(=O)(=O)[N-]C(=O)CCOc2cccc(C(N)=O)c2)c1C ZINC000095409362 568606573 /nfs/dbraw/zinc/60/65/73/568606573.db2.gz NQBXVBBFPOWYAR-UHFFFAOYSA-N -1 0 404.488 3.133 50 30 HGEARM CCC[C@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000253498828 568754173 /nfs/dbraw/zinc/75/41/73/568754173.db2.gz GHPORMLBYXHFAV-LZEQQHAISA-N -1 0 416.514 3.240 50 30 HGEARM COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OCC(=O)[O-] ZINC000217739863 568908978 /nfs/dbraw/zinc/90/89/78/568908978.db2.gz BAJSAMPEHXUIJF-AWEZNQCLSA-N -1 0 424.405 3.469 50 30 biogenic HGEARM N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3ncccc3C(=O)[O-])C1=O)CCCC2 ZINC000004143422 568916100 /nfs/dbraw/zinc/91/61/00/568916100.db2.gz UHHLWZKOHKGYSN-AWEZNQCLSA-N -1 0 413.480 3.016 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O ZINC000016138353 569029425 /nfs/dbraw/zinc/02/94/25/569029425.db2.gz VLRZKAGVWOAUNQ-UNOMPAQXSA-N -1 0 403.413 3.477 50 30 HGEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000064099526 569043793 /nfs/dbraw/zinc/04/37/93/569043793.db2.gz DVDIFAZTMVADHG-UWVGGRQHSA-N -1 0 412.327 3.130 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)n1 ZINC000006880270 569165272 /nfs/dbraw/zinc/16/52/72/569165272.db2.gz OLELUNDAVVUVGM-IRXDYDNUSA-N -1 0 400.456 3.043 50 30 HGEARM Cc1[nH]nc([N-]S(=O)(=O)c2ccc(C#N)cc2C)c1-c1ccc2c(c1)OCCO2 ZINC000089591315 569260875 /nfs/dbraw/zinc/26/08/75/569260875.db2.gz VVYQZAIEWOSLRV-UHFFFAOYSA-N -1 0 410.455 3.137 50 30 HGEARM C=C[C@@H](CC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC)c1ccccc1 ZINC000253425002 569368122 /nfs/dbraw/zinc/36/81/22/569368122.db2.gz NLYGALAWJFZGHZ-AWEZNQCLSA-N -1 0 403.460 3.191 50 30 HGEARM COC(=O)c1ccc(COc2cccc(C=Nn3c(=S)[n-]nc3C(F)F)c2)o1 ZINC000008486627 571055351 /nfs/dbraw/zinc/05/53/51/571055351.db2.gz FDPOELIFTONNDK-DNTJNYDQSA-N -1 0 408.386 3.345 50 30 HGEARM CCN(CC)c1ccc(/C=N/n2c([O-])nc3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000009089811 571220177 /nfs/dbraw/zinc/22/01/77/571220177.db2.gz VWBSQRFFMWIXED-YDZHTSKRSA-N -1 0 405.458 3.320 50 30 HGEARM C#CCN(CC(F)(F)F)C(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000040152697 518258013 /nfs/dbraw/zinc/25/80/13/518258013.db2.gz DODNCKIDAURAHR-UHFFFAOYSA-N -1 0 416.446 3.116 50 30 HGEARM CCN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000027062790 521509134 /nfs/dbraw/zinc/50/91/34/521509134.db2.gz HLZMIUUSXSJTPR-MRXNPFEDSA-N -1 0 415.446 3.186 50 30 HGEARM COc1ccc(OC)c(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c1 ZINC000020573739 524799922 /nfs/dbraw/zinc/79/99/22/524799922.db2.gz LPBSNZHXWQAZJX-BKUYFWCQSA-N -1 0 424.497 3.081 50 30 HGEARM COc1cccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000048456937 526226592 /nfs/dbraw/zinc/22/65/92/526226592.db2.gz VCRQSUCXJKZQHC-UHFFFAOYSA-N -1 0 406.279 3.243 50 30 HGEARM [O-]c1c(I)cc2oc3c(c2c1/C=N/n1cnnc1)CCCC3 ZINC000023634096 526330895 /nfs/dbraw/zinc/33/08/95/526330895.db2.gz OTFFIGGPVHZDNM-KPSZGOFPSA-N -1 0 408.199 3.096 50 30 HGEARM Cc1oc(C)c(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1Br ZINC000071808800 526766524 /nfs/dbraw/zinc/76/65/24/526766524.db2.gz UHWBJJWBNWTBTF-UHFFFAOYSA-N -1 0 416.249 3.124 50 30 HGEARM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC(=O)[O-] ZINC000000882685 557110257 /nfs/dbraw/zinc/11/02/57/557110257.db2.gz ANJSHLYFUCCRAW-FQEVSTJZSA-N -1 0 419.433 3.282 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1 ZINC000008838262 557811727 /nfs/dbraw/zinc/81/17/27/557811727.db2.gz KCISJCAAFLLEOV-KRWDZBQOSA-N -1 0 420.356 3.307 50 30 HGEARM O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000004427142 558536782 /nfs/dbraw/zinc/53/67/82/558536782.db2.gz CVOMWTPFVYKXFD-HVESIFNPSA-N -1 0 403.793 3.376 50 30 HGEARM COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005238245 560548602 /nfs/dbraw/zinc/54/86/02/560548602.db2.gz IOLGCJXEJYGFRO-CYBMUJFWSA-N -1 0 406.467 3.436 50 30 HGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000002946866 560732807 /nfs/dbraw/zinc/73/28/07/560732807.db2.gz PRPGYTLKYJHPEF-QGOAFFKASA-N -1 0 404.422 3.072 50 30 HGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000018155520 560780327 /nfs/dbraw/zinc/78/03/27/560780327.db2.gz ZDYWSJJTIPXVIC-LJQANCHMSA-N -1 0 413.401 3.277 50 30 HGEARM O=C([O-])c1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000018195652 560782329 /nfs/dbraw/zinc/78/23/29/560782329.db2.gz HFOSOWGKKAJCLD-SFHVURJKSA-N -1 0 401.422 3.428 50 30 HGEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3C(=O)[O-])OCO4)cc1OC ZINC000018199219 560783742 /nfs/dbraw/zinc/78/37/42/560783742.db2.gz JLXFRZQWQQTMLF-LAJNKCICSA-N -1 0 423.421 3.427 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc4oc(N(C)C)nc4c3)cc2[n-]c1=S ZINC000101689346 560799368 /nfs/dbraw/zinc/79/93/68/560799368.db2.gz QMTGRKGRIDFOTP-UHFFFAOYSA-N -1 0 421.482 3.331 50 30 HGEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1 ZINC000102748888 560824379 /nfs/dbraw/zinc/82/43/79/560824379.db2.gz UGJNEZYDWVVMAO-LFVOPCPISA-N -1 0 405.385 3.251 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102930692 560835380 /nfs/dbraw/zinc/83/53/80/560835380.db2.gz YTGAPFKRESYPEE-IBOXJLQUSA-N -1 0 422.422 3.381 50 30 HGEARM C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)NCc1ccc(F)cc1 ZINC000024754825 568461305 /nfs/dbraw/zinc/46/13/05/568461305.db2.gz BLYAWFZBDCPROD-ZDUSSCGKSA-N -1 0 408.458 3.245 50 30 HGEARM CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2Cn2ccnc2)cc1OC ZINC000095469295 568625535 /nfs/dbraw/zinc/62/55/35/568625535.db2.gz VPTMGLBYRSWGHH-UHFFFAOYSA-N -1 0 415.471 3.032 50 30 HGEARM Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(SCC(=O)[O-])C(=O)c3ccccc32)c1 ZINC000000937079 568751468 /nfs/dbraw/zinc/75/14/68/568751468.db2.gz PPLCZNMWAXZCTP-LTGZKZEYSA-N -1 0 415.492 3.379 50 30 HGEARM C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000009323851 568986450 /nfs/dbraw/zinc/98/64/50/568986450.db2.gz HNIQCJBPPWWMOS-LDADJPATSA-N -1 0 422.437 3.441 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)n1 ZINC000006880272 569165351 /nfs/dbraw/zinc/16/53/51/569165351.db2.gz OLELUNDAVVUVGM-DLBZAZTESA-N -1 0 400.456 3.043 50 30 HGEARM CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@H]2C(=O)[O-])n1 ZINC000008382729 569389748 /nfs/dbraw/zinc/38/97/48/569389748.db2.gz FRENKWFXKSTOMI-LBPRGKRZSA-N -1 0 415.437 3.437 50 30 HGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)cc1OC ZINC000020573473 523419004 /nfs/dbraw/zinc/41/90/04/523419004.db2.gz HQSVJEUDXNOCNK-BKUYFWCQSA-N -1 0 424.497 3.081 50 30 HGEARM COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000102502037 524105910 /nfs/dbraw/zinc/10/59/10/524105910.db2.gz OMTYBGVTTYHFJR-SELCWUDQSA-N -1 0 415.829 3.245 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102537459 525942540 /nfs/dbraw/zinc/94/25/40/525942540.db2.gz WRNXZYFUZCUNGQ-LFVOPCPISA-N -1 0 424.409 3.190 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12 ZINC000004489209 557559352 /nfs/dbraw/zinc/55/93/52/557559352.db2.gz JKBQJTPECWCSMQ-OLJONYEBSA-N -1 0 423.424 3.135 50 30 HGEARM COc1cccc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)c1O ZINC000006007371 557684078 /nfs/dbraw/zinc/68/40/78/557684078.db2.gz PKVDAAOZAPCTOL-KEBDBYFISA-N -1 0 416.459 3.230 50 30 HGEARM COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000019848743 558295124 /nfs/dbraw/zinc/29/51/24/558295124.db2.gz ZDYWSJJTIPXVIC-IBGZPJMESA-N -1 0 413.401 3.277 50 30 HGEARM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154636 558342171 /nfs/dbraw/zinc/34/21/71/558342171.db2.gz NXYZVWAPGPEXGW-NWDGAFQWSA-N -1 0 414.439 3.375 50 30 HGEARM C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1ccc(C)cc1 ZINC000013941996 558604672 /nfs/dbraw/zinc/60/46/72/558604672.db2.gz BRXZBJSUCCJYIZ-PDERCVKFSA-N -1 0 424.482 3.034 50 30 HGEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000017782208 558827914 /nfs/dbraw/zinc/82/79/14/558827914.db2.gz FYIVEXBQCOFYPR-HXUWFJFHSA-N -1 0 408.454 3.196 50 30 HGEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc1-c1ccccc1 ZINC000004755060 559048834 /nfs/dbraw/zinc/04/88/34/559048834.db2.gz LJKFGKQSRAVDBL-UHFFFAOYSA-N -1 0 407.411 3.360 50 30 HGEARM COc1cc(C(=O)[O-])cc(I)c1OCc1ccccc1C#N ZINC000220970597 559179516 /nfs/dbraw/zinc/17/95/16/559179516.db2.gz WYNRQUCGLHFFJJ-UHFFFAOYSA-N -1 0 409.179 3.449 50 30 HGEARM Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc([N+](=O)[O-])ccc2[O-])c1C ZINC000252637211 559278876 /nfs/dbraw/zinc/27/88/76/559278876.db2.gz XQGFQUYLZLBOMJ-UHFFFAOYSA-N -1 0 420.389 3.433 50 30 HGEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000018066358 560774499 /nfs/dbraw/zinc/77/44/99/560774499.db2.gz XEZJOIDCRDWNFX-SFHVURJKSA-N -1 0 415.829 3.402 50 30 HGEARM O=C([O-])c1ccccc1[C@H]1c2c(=O)n(-c3ccccc3)[nH]c2NC2=C1C(=O)CCC2 ZINC000018195647 560782335 /nfs/dbraw/zinc/78/23/35/560782335.db2.gz VECGPLMZOPYZOB-GOSISDBHSA-N -1 0 401.422 3.428 50 30 HGEARM O=C([O-])COc1ccccc1[C@@H]1C2C(=O)C[C@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196337 560782544 /nfs/dbraw/zinc/78/25/44/560782544.db2.gz WGFNJWQEANEFPZ-MPBGBICISA-N -1 0 422.466 3.219 50 30 HGEARM Cc1ccccc1C(=O)N(Cc1ccc(C#N)cc1)c1nn2c(nc(C)c(C)c2=O)[nH]1 ZINC000101878196 560804278 /nfs/dbraw/zinc/80/42/78/560804278.db2.gz RHXNQTIDIDNUSK-UHFFFAOYSA-N -1 0 412.453 3.062 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102490714 560812105 /nfs/dbraw/zinc/81/21/05/560812105.db2.gz VRTMGWOESDYSAA-SELCWUDQSA-N -1 0 416.393 3.320 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102537452 560813963 /nfs/dbraw/zinc/81/39/63/560813963.db2.gz WRNXZYFUZCUNGQ-WOOAAIBNSA-N -1 0 424.409 3.190 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000102732554 560822581 /nfs/dbraw/zinc/82/25/81/560822581.db2.gz WJSXUAOYNLXRSL-HVESIFNPSA-N -1 0 409.354 3.419 50 30 HGEARM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(Cc2ccccc2)c1=O ZINC000005752806 560898012 /nfs/dbraw/zinc/89/80/12/560898012.db2.gz WDKVEQZQFVSYTB-UHFFFAOYSA-N -1 0 409.239 3.467 50 30 HGEARM COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c1 ZINC000019898761 568585366 /nfs/dbraw/zinc/58/53/66/568585366.db2.gz FCDOSIAEIJGSJX-FQEVSTJZSA-N -1 0 409.438 3.447 50 30 HGEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000095389945 568604132 /nfs/dbraw/zinc/60/41/32/568604132.db2.gz DVDIFAZTMVADHG-VHSXEESVSA-N -1 0 412.327 3.130 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O ZINC000001185864 569006378 /nfs/dbraw/zinc/00/63/78/569006378.db2.gz RTVWGWVEWKDHOO-WOJGMQOQSA-N -1 0 406.438 3.413 50 30 HGEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000006295789 569038090 /nfs/dbraw/zinc/03/80/90/569038090.db2.gz DKECMKCCNZCJJA-UHFFFAOYSA-N -1 0 401.307 3.227 50 30 HGEARM C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000248190538 569057660 /nfs/dbraw/zinc/05/76/60/569057660.db2.gz KNHAGVYCOPWNHY-PPLBCVRQSA-N -1 0 404.260 3.155 50 30 HGEARM CCOc1cc([N+](=O)[O-])cc(C=Nc2sc3c(c2C(=O)OC)CCN(C)C3)c1[O-] ZINC000252680053 569319878 /nfs/dbraw/zinc/31/98/78/569319878.db2.gz VBVIIJNKNVJMMR-UHFFFAOYSA-N -1 0 419.459 3.286 50 30 HGEARM COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2cccc(Br)c2[O-])c1=O ZINC000002382887 569391614 /nfs/dbraw/zinc/39/16/14/569391614.db2.gz BNMXNFVSGCGOHW-ODCIPOBUSA-N -1 0 413.231 3.237 50 30 HGEARM NC(=O)c1cc(S(=O)(=O)[N-]C(=O)C[C@@H](c2ccccc2)C(F)(F)F)ccc1F ZINC000079053107 569425685 /nfs/dbraw/zinc/42/56/85/569425685.db2.gz LJWNBRPSJJLBHA-ZDUSSCGKSA-N -1 0 418.368 3.306 50 30 HGEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009185756 571234924 /nfs/dbraw/zinc/23/49/24/571234924.db2.gz NHEYQZXOONZWFR-SFHVURJKSA-N -1 0 410.382 3.376 50 30 HGEARM C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191466 519192238 /nfs/dbraw/zinc/19/22/38/519192238.db2.gz NFSDRPPHLRKUFN-UHFFFAOYSA-N -1 0 408.483 3.484 50 30 HGEARM COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004681303 557580601 /nfs/dbraw/zinc/58/06/01/557580601.db2.gz QUPPZJJKHYVIID-GKSUEIBXSA-N -1 0 414.414 3.344 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2ccccc2OCc2ccccc2Cl)nc1O ZINC000007003309 557733330 /nfs/dbraw/zinc/73/33/30/557733330.db2.gz JFFFFETYUCHFHU-CTJICSLTSA-N -1 0 417.874 3.315 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1 ZINC000008904827 557813677 /nfs/dbraw/zinc/81/36/77/557813677.db2.gz KCISJCAAFLLEOV-QGZVFWFLSA-N -1 0 420.356 3.307 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1 ZINC000009233057 557831025 /nfs/dbraw/zinc/83/10/25/557831025.db2.gz QBPDMSZDTNRYNU-CYBMUJFWSA-N -1 0 414.424 3.291 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000012970076 558488684 /nfs/dbraw/zinc/48/86/84/558488684.db2.gz UYHYEBJJFLUVGL-SFHVURJKSA-N -1 0 405.385 3.407 50 30 HGEARM O=C(NCC/N=C/c1ccc(Br)cc1)c1c(=O)oc2ccccc2c1[O-] ZINC000003082357 558747425 /nfs/dbraw/zinc/74/74/25/558747425.db2.gz VXFOSDPYDCISBW-SRZZPIQSSA-N -1 0 415.243 3.110 50 30 HGEARM N#Cc1cc([N+](=O)[O-])ccc1NCCn1c(=O)c2ccc(Cl)cc2[n-]c1=S ZINC000004657986 558872141 /nfs/dbraw/zinc/87/21/41/558872141.db2.gz ICCJPLBBBWUNOF-UHFFFAOYSA-N -1 0 401.835 3.231 50 30 HGEARM O=C([O-])[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000018010175 560750874 /nfs/dbraw/zinc/75/08/74/560750874.db2.gz YLXRXBASOYSAAM-BSBNDGSWSA-N -1 0 402.403 3.161 50 30 HGEARM O=C([O-])COc1ccccc1[C@H]1C2C(=O)C[C@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196339 560782606 /nfs/dbraw/zinc/78/26/06/560782606.db2.gz WGFNJWQEANEFPZ-ODXCJYRJSA-N -1 0 422.466 3.219 50 30 HGEARM Cc1ccccc1-n1c([O-])c(C=NN2CCOCC2)c(=O)n(-c2ccccc2)c1=S ZINC000102887812 560832793 /nfs/dbraw/zinc/83/27/93/560832793.db2.gz MHDGDNLJUWCWKI-HZHRSRAPSA-N -1 0 422.510 3.038 50 30 HGEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccco2)nc1C ZINC000102879679 560833627 /nfs/dbraw/zinc/83/36/27/560833627.db2.gz NZJDYEMHMKUKJL-IDTYTIONSA-N -1 0 424.434 3.457 50 30 HGEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2)nc(C)n1 ZINC000002632935 568791404 /nfs/dbraw/zinc/79/14/04/568791404.db2.gz PDSOWFKUGQOTRN-UHFFFAOYSA-N -1 0 407.455 3.018 50 30 HGEARM CC1(C)CC(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)C(=O)C1 ZINC000003257695 568868607 /nfs/dbraw/zinc/86/86/07/568868607.db2.gz FSOUABPYGJHILI-UHFFFAOYSA-N -1 0 405.501 3.198 50 30 HGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000006508331 568967726 /nfs/dbraw/zinc/96/77/26/568967726.db2.gz NNRUSUYKIOIUQH-AQTBWJFISA-N -1 0 422.437 3.325 50 30 HGEARM NC1=NN(c2ccccc2)C(=O)C1=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000015906319 569020585 /nfs/dbraw/zinc/02/05/85/569020585.db2.gz MFNWIPABVHIGDT-CLCOLTQESA-N -1 0 400.398 3.349 50 30 HGEARM COC(=O)c1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252623329 569051366 /nfs/dbraw/zinc/05/13/66/569051366.db2.gz OONBEZYBBAUSIX-YRXZHPSBSA-N -1 0 413.411 3.321 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)C(O)(c2ccccc2)c2ccccc2)n1 ZINC000006606168 569071245 /nfs/dbraw/zinc/07/12/45/569071245.db2.gz UYOKDCXKJNDMSK-SFHVURJKSA-N -1 0 406.463 3.107 50 30 HGEARM CCn1c2ccccc2c2nnc(N=NCc3ccc(OC)c(OC)c3C(=O)[O-])nc21 ZINC000008926443 571160235 /nfs/dbraw/zinc/16/02/35/571160235.db2.gz FGSFSKYBXUFFAZ-SSDVNMTOSA-N -1 0 420.429 3.161 50 30 HGEARM CCOc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009242599 571241018 /nfs/dbraw/zinc/24/10/18/571241018.db2.gz BANTZRXWPPODQG-GOSISDBHSA-N -1 0 410.382 3.463 50 30 HGEARM CCN1C(=O)[N-]C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000009659763 571277009 /nfs/dbraw/zinc/27/70/09/571277009.db2.gz GORNQSBZZYDJBC-YBEGLDIGSA-N -1 0 422.510 3.388 50 30 HGEARM Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc([N+](=O)[O-])ccc2[O-])c1C ZINC000036024707 524701087 /nfs/dbraw/zinc/70/10/87/524701087.db2.gz XQGFQUYLZLBOMJ-AWQFTUOYSA-N -1 0 420.389 3.433 50 30 HGEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(F)c1 ZINC000004471341 557556542 /nfs/dbraw/zinc/55/65/42/557556542.db2.gz HIISQNGURCZBMM-GTOLFZDISA-N -1 0 401.419 3.114 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2ccc(OCc3cccc(Cl)c3)cc2)nc1O ZINC000006974456 557731750 /nfs/dbraw/zinc/73/17/50/557731750.db2.gz ZGWPWPYPZQJVAH-CTJICSLTSA-N -1 0 417.874 3.315 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2ccc(OCc3ccccc3Cl)cc2)nc1O ZINC000007003226 557733411 /nfs/dbraw/zinc/73/34/11/557733411.db2.gz WMHSRISSIKRXCQ-PPAWOMOGSA-N -1 0 417.874 3.315 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008817957 557809837 /nfs/dbraw/zinc/80/98/37/557809837.db2.gz SMHUKIXONSLMGZ-GOSISDBHSA-N -1 0 416.393 3.476 50 30 HGEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccccc1C(N)=O ZINC000012403895 558397836 /nfs/dbraw/zinc/39/78/36/558397836.db2.gz GAEFKNPZGCVMID-BWAHOGKJSA-N -1 0 418.482 3.408 50 30 HGEARM CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cccc(F)c1 ZINC000004592193 558829498 /nfs/dbraw/zinc/82/94/98/558829498.db2.gz NLIYBXDOWDRGDX-GTOLFZDISA-N -1 0 401.419 3.114 50 30 HGEARM CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O)c1ccc(C)cc1 ZINC000018066947 558830324 /nfs/dbraw/zinc/83/03/24/558830324.db2.gz OLELGXJTDZQUKG-YXUUZYBBSA-N -1 0 424.482 3.007 50 30 HGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)n1 ZINC000585145581 559053145 /nfs/dbraw/zinc/05/31/45/559053145.db2.gz KOEUBWROMMQBRM-UHFFFAOYSA-N -1 0 422.470 3.410 50 30 HGEARM COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000005014469 559228330 /nfs/dbraw/zinc/22/83/30/559228330.db2.gz MGOZDZNAWABJBG-SFHVURJKSA-N -1 0 415.829 3.402 50 30 HGEARM O=C([O-])CCSC1=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2C1=O ZINC000011851833 559262066 /nfs/dbraw/zinc/26/20/66/559262066.db2.gz TUZVOWBXKKTJQJ-CAPFRKAQSA-N -1 0 401.465 3.153 50 30 HGEARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)cc1 ZINC000005601329 560628939 /nfs/dbraw/zinc/62/89/39/560628939.db2.gz DJZJDMPOLSUHAO-WJDWOHSUSA-N -1 0 406.467 3.386 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000102732555 560822588 /nfs/dbraw/zinc/82/25/88/560822588.db2.gz WJSXUAOYNLXRSL-GROYHEBESA-N -1 0 409.354 3.419 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102930695 560835399 /nfs/dbraw/zinc/83/53/99/560835399.db2.gz YTGAPFKRESYPEE-UYTDBDHRSA-N -1 0 422.422 3.381 50 30 HGEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000095389946 568604226 /nfs/dbraw/zinc/60/42/26/568604226.db2.gz DVDIFAZTMVADHG-NXEZZACHSA-N -1 0 412.327 3.130 50 30 HGEARM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)s2)on1 ZINC000020994844 568656452 /nfs/dbraw/zinc/65/64/52/568656452.db2.gz WSUUWZBKFFYHFE-UHFFFAOYSA-N -1 0 403.441 3.252 50 30 HGEARM C[C@@H](Oc1cccc(C#N)c1)C(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000063234112 568828227 /nfs/dbraw/zinc/82/82/27/568828227.db2.gz KKZXATLJGCXNBG-SECBINFHSA-N -1 0 415.290 3.495 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)NCCCn3cnc4ccccc43)cc2[n-]c1=S ZINC000012490619 568839030 /nfs/dbraw/zinc/83/90/30/568839030.db2.gz QKEOMTCZTSLOIM-UHFFFAOYSA-N -1 0 419.510 3.415 50 30 HGEARM CCOC(=O)c1cc(C#N)c(Sc2nnc(C(F)(F)F)[n-]2)nc1C(F)(F)F ZINC000003129614 568856685 /nfs/dbraw/zinc/85/66/85/568856685.db2.gz WQIRGPAQZYYZHS-UHFFFAOYSA-N -1 0 411.287 3.437 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2NC(=O)c2ccco2)n1 ZINC000008186928 568980529 /nfs/dbraw/zinc/98/05/29/568980529.db2.gz QRILKTSMIYBDPM-CQSZACIVSA-N -1 0 409.423 3.330 50 30 HGEARM C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C(=O)NC1=S ZINC000002174931 569006985 /nfs/dbraw/zinc/00/69/85/569006985.db2.gz WQHUBHUSCRDVGU-UKTHLTGXSA-N -1 0 416.842 3.111 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)C(O)(c2ccccc2)c2ccccc2)n1 ZINC000006606172 569071264 /nfs/dbraw/zinc/07/12/64/569071264.db2.gz UYOKDCXKJNDMSK-GOSISDBHSA-N -1 0 406.463 3.107 50 30 HGEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCC(=O)[O-] ZINC000019790190 569429870 /nfs/dbraw/zinc/42/98/70/569429870.db2.gz OJPALTAREOUDIJ-HXUWFJFHSA-N -1 0 409.438 3.447 50 30 HGEARM C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC[C@H](C(=O)[O-])C3)c(C)c12 ZINC000008879462 518611104 /nfs/dbraw/zinc/61/11/04/518611104.db2.gz VWUBSDVQWCDWIH-INIZCTEOSA-N -1 0 413.470 3.230 50 30 biogenic HGEARM C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC[C@@H](C(=O)[O-])C3)c(=O)oc2c1 ZINC000008764242 518614655 /nfs/dbraw/zinc/61/46/55/518614655.db2.gz OCWJJNAVVAYTNH-MRXNPFEDSA-N -1 0 413.470 3.312 50 30 biogenic HGEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)cc1 ZINC000034762837 519009674 /nfs/dbraw/zinc/00/96/74/519009674.db2.gz OYQSXEXFIKUWAJ-UHFFFAOYSA-N -1 0 418.497 3.491 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)N3CCn4c5ccccc5nc43)cc2[n-]c1=S ZINC000029375980 519159162 /nfs/dbraw/zinc/15/91/62/519159162.db2.gz YJRTZMWKCKEEIJ-UHFFFAOYSA-N -1 0 403.467 3.255 50 30 HGEARM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000102864755 525382288 /nfs/dbraw/zinc/38/22/88/525382288.db2.gz IIZNKXNVIOZCTR-GHNGSUTGSA-N -1 0 415.829 3.245 50 30 HGEARM N#CCCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)[O-])c2)CC1 ZINC000045967609 526460519 /nfs/dbraw/zinc/46/05/19/526460519.db2.gz ZSEDIJBIOGJACM-UHFFFAOYSA-N -1 0 412.877 3.326 50 30 HGEARM O=C([O-])COc1ccccc1[C@@H]1C2C(=O)C[C@@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196340 527619581 /nfs/dbraw/zinc/61/95/81/527619581.db2.gz WGFNJWQEANEFPZ-FKIZINRSSA-N -1 0 422.466 3.219 50 30 HGEARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1Br ZINC000004739251 557590203 /nfs/dbraw/zinc/59/02/03/557590203.db2.gz OYLCIXQPCHSBFV-AINDZBIGSA-N -1 0 402.273 3.216 50 30 HGEARM Cc1ccc(S(=O)(=O)N/C(=N\[C@H](Cc2ccccc2)C(=O)[O-])c2ccccc2)cc1 ZINC000006101534 557687226 /nfs/dbraw/zinc/68/72/26/557687226.db2.gz GRHKDKJXYRLNRO-OAQYLSRUSA-N -1 0 422.506 3.416 50 30 biogenic HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009044772 557820349 /nfs/dbraw/zinc/82/03/49/557820349.db2.gz ZCZVZSWKEHAHCH-AWEZNQCLSA-N -1 0 412.383 3.131 50 30 HGEARM C=CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1O ZINC000012374177 558391444 /nfs/dbraw/zinc/39/14/44/558391444.db2.gz KOHGSMNUTHTLTN-WCSRMQSCSA-N -1 0 409.103 3.018 50 30 HGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3Cl)cc2)NC1=O ZINC000016115076 558772423 /nfs/dbraw/zinc/77/24/23/558772423.db2.gz WMHSRISSIKRXCQ-CTJICSLTSA-N -1 0 417.874 3.315 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017138499 558823736 /nfs/dbraw/zinc/82/37/36/558823736.db2.gz NAXXROMCXCZDOO-SFHVURJKSA-N -1 0 410.382 3.038 50 30 HGEARM COc1cc(C(=O)/C=C/c2csc(N(C)C(C)=O)n2)ccc1SCC(=O)[O-] ZINC000060364405 558888406 /nfs/dbraw/zinc/88/84/06/558888406.db2.gz PCEBZEJEVQNWHR-AATRIKPKSA-N -1 0 406.485 3.207 50 30 HGEARM Cc1c(NC(=O)C(=O)C=C([O-])c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C ZINC000095545336 559087309 /nfs/dbraw/zinc/08/73/09/559087309.db2.gz UVIFIGNKPQXKFU-PDGQHHTCSA-N -1 0 411.845 3.401 50 30 HGEARM COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000005558011 560614285 /nfs/dbraw/zinc/61/42/85/560614285.db2.gz OONBEZYBBAUSIX-ZDWRFWLISA-N -1 0 413.411 3.321 50 30 HGEARM O=C(c1ccccc1)C1=C([O-])c2ccccc2S(=O)(=O)N1CCN1CCCCC1 ZINC000101459222 560794909 /nfs/dbraw/zinc/79/49/09/560794909.db2.gz NFFNGLADJZSKIO-UHFFFAOYSA-N -1 0 412.511 3.286 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1 ZINC000102745551 560823945 /nfs/dbraw/zinc/82/39/45/560823945.db2.gz NGWYNTXXHMBFQD-HVESIFNPSA-N -1 0 423.450 3.182 50 30 HGEARM COc1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102804565 560826953 /nfs/dbraw/zinc/82/69/53/560826953.db2.gz XZRASKOXVGHHDN-SELCWUDQSA-N -1 0 410.382 3.220 50 30 HGEARM N#CCNC(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000012324086 568471535 /nfs/dbraw/zinc/47/15/35/568471535.db2.gz RVDNQVMGYOXHKR-UHFFFAOYSA-N -1 0 406.876 3.004 50 30 HGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2C)cc1 ZINC000095447961 568612364 /nfs/dbraw/zinc/61/23/64/568612364.db2.gz UABLAVUGTDCKDA-UHFFFAOYSA-N -1 0 402.881 3.114 50 30 HGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1 ZINC000003236228 568865678 /nfs/dbraw/zinc/86/56/78/568865678.db2.gz GSCIYKBLCRRSET-UHFFFAOYSA-N -1 0 412.471 3.407 50 30 HGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3C#N)cc2)n1 ZINC000003236387 568865690 /nfs/dbraw/zinc/86/56/90/568865690.db2.gz KZCOAUQNANQZMS-UHFFFAOYSA-N -1 0 422.470 3.410 50 30 HGEARM C#CCN(C)C(=O)c1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[n-]c1=O ZINC000215327935 568909831 /nfs/dbraw/zinc/90/98/31/568909831.db2.gz ISDBERHJOBRQPD-UHFFFAOYSA-N -1 0 403.282 3.180 50 30 HGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000004704516 568964028 /nfs/dbraw/zinc/96/40/28/568964028.db2.gz NOPIUHCLPOYRGX-AQTBWJFISA-N -1 0 406.438 3.489 50 30 HGEARM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000001767212 569052226 /nfs/dbraw/zinc/05/22/26/569052226.db2.gz HIRGXXPHWJUVDY-CQSZACIVSA-N -1 0 415.452 3.097 50 30 HGEARM COc1ccc2[nH]c3c(ncn(/N=C/c4cccc(Br)c4[O-])c3=O)c2c1 ZINC000002274949 569327769 /nfs/dbraw/zinc/32/77/69/569327769.db2.gz FUBYOQZPNQUNCO-ODCIPOBUSA-N -1 0 413.231 3.237 50 30 HGEARM COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000009042005 571214966 /nfs/dbraw/zinc/21/49/66/571214966.db2.gz GTOXQSAWFPKZAX-UHFFFAOYSA-N -1 0 422.466 3.469 50 30 HGEARM CCOC(=O)N1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)C)ccc3n2)CC1 ZINC000033010352 520961446 /nfs/dbraw/zinc/96/14/46/520961446.db2.gz PDLMFWSJBUWPOP-UHFFFAOYSA-N -1 0 414.462 3.456 50 30 HGEARM COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)cc1OC ZINC000037857488 523412273 /nfs/dbraw/zinc/41/22/73/523412273.db2.gz HQSVJEUDXNOCNK-FYJGNVAPSA-N -1 0 424.497 3.081 50 30 HGEARM COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3CN3CCOCC3)C1=O)cn2C ZINC000028182443 525599844 /nfs/dbraw/zinc/59/98/44/525599844.db2.gz UFCVZPCLWDUVFE-JJFYIABZSA-N -1 0 420.465 3.341 50 30 HGEARM COc1cccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c1OC ZINC000037858141 525766124 /nfs/dbraw/zinc/76/61/24/525766124.db2.gz WJWNIXXFVRYMRJ-DEDYPNTBSA-N -1 0 424.497 3.081 50 30 HGEARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000095389944 525903459 /nfs/dbraw/zinc/90/34/59/525903459.db2.gz DVDIFAZTMVADHG-ZJUUUORDSA-N -1 0 412.327 3.130 50 30 HGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000008743980 557804403 /nfs/dbraw/zinc/80/44/03/557804403.db2.gz XQIAKEXZEMSQOT-SFHVURJKSA-N -1 0 410.382 3.376 50 30 HGEARM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154634 558342191 /nfs/dbraw/zinc/34/21/91/558342191.db2.gz NXYZVWAPGPEXGW-RYUDHWBXSA-N -1 0 414.439 3.375 50 30 HGEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCc2ccc(C)cc2)c1=O ZINC000004487142 558604047 /nfs/dbraw/zinc/60/40/47/558604047.db2.gz KRUNJECSYUWWMZ-UHFFFAOYSA-N -1 0 408.454 3.149 50 30 HGEARM Cc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000005238282 560548651 /nfs/dbraw/zinc/54/86/51/560548651.db2.gz DEHGGEUNIUXYQO-UHFFFAOYSA-N -1 0 404.495 3.068 50 30 HGEARM O=C([O-])COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196335 560782536 /nfs/dbraw/zinc/78/25/36/560782536.db2.gz IVDZIJNCZKDLAM-RBZFPXEDSA-N -1 0 422.466 3.219 50 30 HGEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1 ZINC000102748885 560824415 /nfs/dbraw/zinc/82/44/15/560824415.db2.gz UGJNEZYDWVVMAO-WOOAAIBNSA-N -1 0 405.385 3.251 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102874130 560830407 /nfs/dbraw/zinc/83/04/07/560830407.db2.gz HVWGOVTXOIIIMD-SELCWUDQSA-N -1 0 401.846 3.417 50 30 HGEARM CCN(CC)S(=O)(=O)c1ccc2c(c1)c([O-])c(C#N)c(=O)n2-c1ccc(C)cc1 ZINC000103622059 560843471 /nfs/dbraw/zinc/84/34/71/560843471.db2.gz IMMSKUJOKCQJQI-SFHVURJKSA-N -1 0 411.483 3.026 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)cc1)O2 ZINC000020503956 568619705 /nfs/dbraw/zinc/61/97/05/568619705.db2.gz UCXCNNANUKURQG-STZFKDTASA-N -1 0 413.470 3.112 50 30 HGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])nc3ccccn3c2=O)cc1OC ZINC000096113931 568693299 /nfs/dbraw/zinc/69/32/99/568693299.db2.gz KKZWWGKKDSLLGG-MRXNPFEDSA-N -1 0 424.453 3.059 50 30 biogenic HGEARM C[C@@H](NC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000082066252 568819623 /nfs/dbraw/zinc/81/96/23/568819623.db2.gz WFTPTFUPDGULJN-WJEYQPDNSA-N -1 0 407.220 3.243 50 30 HGEARM Cc1ccc(-c2csc(C3=C(N)N(c4ccc(CC(=O)[O-])cc4)CC3=O)n2)cc1 ZINC000003454804 568906309 /nfs/dbraw/zinc/90/63/09/568906309.db2.gz FWIUYCFSEXSOLR-UHFFFAOYSA-N -1 0 405.479 3.462 50 30 HGEARM CN1CCN(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)CC1 ZINC000005450712 568923985 /nfs/dbraw/zinc/92/39/85/568923985.db2.gz LYENAPDVXMATPC-HZHRSRAPSA-N -1 0 418.526 3.024 50 30 HGEARM C=CCOC(=O)NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000066327967 568940907 /nfs/dbraw/zinc/94/09/07/568940907.db2.gz YIVBOSPUFNDYMF-HXUWFJFHSA-N -1 0 424.453 3.281 50 30 HGEARM C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc([O-])c(CC)c1=O ZINC000015979469 569005173 /nfs/dbraw/zinc/00/51/73/569005173.db2.gz KFHAQPWRZSHTDW-UHFFFAOYSA-N -1 0 424.320 3.191 50 30 HGEARM COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000009042042 571214969 /nfs/dbraw/zinc/21/49/69/571214969.db2.gz UIJHXKBCJUBFQU-UHFFFAOYSA-N -1 0 420.450 3.238 50 30 HGEARM C/C(=N\N1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O)c1cccs1 ZINC000015239913 518459629 /nfs/dbraw/zinc/45/96/29/518459629.db2.gz JDFDZBYXBGQZBC-SKYOBZTASA-N -1 0 416.484 3.078 50 30 HGEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000009331850 521900861 /nfs/dbraw/zinc/90/08/61/521900861.db2.gz SYRKLRCBJVWTBL-VXLYETTFSA-N -1 0 415.431 3.424 50 30 HGEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1 ZINC000032682212 524643605 /nfs/dbraw/zinc/64/36/05/524643605.db2.gz HQSXNRDQSBSSLR-QGZVFWFLSA-N -1 0 407.451 3.381 50 30 HGEARM N#CCCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000033078734 526460595 /nfs/dbraw/zinc/46/05/95/526460595.db2.gz XFEHJPHEOYKIQH-UHFFFAOYSA-N -1 0 412.877 3.326 50 30 HGEARM Cn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c2ccccc21 ZINC000028182431 527145422 /nfs/dbraw/zinc/14/54/22/527145422.db2.gz LYUCJLQDQUXVMJ-XKZIYDEJSA-N -1 0 403.482 3.248 50 30 HGEARM Cc1cc(C)nc(N=C2NC(=O)C[C@H](C(=O)[O-])N2c2cccc(C(F)(F)F)c2)n1 ZINC000001872444 557293488 /nfs/dbraw/zinc/29/34/88/557293488.db2.gz JOKLUINWQXDZLH-CYBMUJFWSA-N -1 0 407.352 3.420 50 30 HGEARM COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc(C(=O)[O-])c2)cc1OC ZINC000003356880 557479331 /nfs/dbraw/zinc/47/93/31/557479331.db2.gz ALTXBHQBBPPWPN-UHFFFAOYSA-N -1 0 420.425 3.431 50 30 HGEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000005817922 557676158 /nfs/dbraw/zinc/67/61/58/557676158.db2.gz VLTYQVNOCRPEFI-MRXNPFEDSA-N -1 0 411.414 3.469 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@@H]12 ZINC000008454033 557791603 /nfs/dbraw/zinc/79/16/03/557791603.db2.gz JKBQJTPECWCSMQ-LMGFAJPXSA-N -1 0 423.424 3.135 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000020057409 558328735 /nfs/dbraw/zinc/32/87/35/558328735.db2.gz BXHXRJOYBKUYND-GOSISDBHSA-N -1 0 410.382 3.038 50 30 HGEARM C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1)c1ccc(C)cc1 ZINC000013941998 558604600 /nfs/dbraw/zinc/60/46/00/558604600.db2.gz BRXZBJSUCCJYIZ-ZRWQFTNJSA-N -1 0 424.482 3.034 50 30 HGEARM Cc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cc1Br ZINC000100512308 559136068 /nfs/dbraw/zinc/13/60/68/559136068.db2.gz IZIMNTLDZJVSBC-RCCKNPSSSA-N -1 0 416.304 3.016 50 30 HGEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])n3ccccc3nc2=O)cc1OC ZINC000205961498 559190236 /nfs/dbraw/zinc/19/02/36/559190236.db2.gz WBDHGNQYCDTBPZ-INIZCTEOSA-N -1 0 424.453 3.059 50 30 HGEARM COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000005238293 560548655 /nfs/dbraw/zinc/54/86/55/560548655.db2.gz DNVOQHGFFWSLOM-UHFFFAOYSA-N -1 0 406.467 3.356 50 30 HGEARM O=C([O-])c1ccccc1[C@@H]1c2c(=O)n(-c3ccccc3)[nH]c2NC2=C1C(=O)CCC2 ZINC000018195648 560782317 /nfs/dbraw/zinc/78/23/17/560782317.db2.gz VECGPLMZOPYZOB-SFHVURJKSA-N -1 0 401.422 3.428 50 30 HGEARM CCCCCCCCN1C(=O)C(=C(C)NCCCOCC2CC2)C(=O)NC1=S ZINC000101151964 560787041 /nfs/dbraw/zinc/78/70/41/560787041.db2.gz VFUZBMAZIZVOMX-VLGSPTGOSA-N -1 0 409.596 3.271 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102496337 560812378 /nfs/dbraw/zinc/81/23/78/560812378.db2.gz KGQHIWYQRKGKIY-MRJHHRETSA-N -1 0 422.481 3.348 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102528723 560816446 /nfs/dbraw/zinc/81/64/46/560816446.db2.gz VBGSMGRSHDUPEQ-IBOXJLQUSA-N -1 0 422.422 3.381 50 30 HGEARM O=C1C(=O)N(CCO)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000102613167 560818007 /nfs/dbraw/zinc/81/80/07/560818007.db2.gz YGODQFLQBCBLQE-UYTDBDHRSA-N -1 0 420.234 3.002 50 30 HGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102717726 560823387 /nfs/dbraw/zinc/82/33/87/560823387.db2.gz OEGTYJXQBZEYCM-LFVOPCPISA-N -1 0 418.405 3.396 50 30 HGEARM CCOc1cc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102868397 560832684 /nfs/dbraw/zinc/83/26/84/560832684.db2.gz WVUJSSYSGOAFAL-SELCWUDQSA-N -1 0 410.382 3.307 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1 ZINC000102925811 560834379 /nfs/dbraw/zinc/83/43/79/560834379.db2.gz YTTIVEVKWFPWRZ-HVESIFNPSA-N -1 0 420.356 3.150 50 30 HGEARM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000000682066 568461540 /nfs/dbraw/zinc/46/15/40/568461540.db2.gz MBFCQAVPSVWVMM-YBFXNURJSA-N -1 0 403.438 3.445 50 30 HGEARM C/C(=N\N1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O)c1cccs1 ZINC000012362233 568509401 /nfs/dbraw/zinc/50/94/01/568509401.db2.gz JDFDZBYXBGQZBC-OZKYJTCXSA-N -1 0 416.484 3.078 50 30 HGEARM CCC[C@@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000253498829 568754192 /nfs/dbraw/zinc/75/41/92/568754192.db2.gz GHPORMLBYXHFAV-OJIZAXRVSA-N -1 0 416.514 3.240 50 30 HGEARM COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217822553 568914576 /nfs/dbraw/zinc/91/45/76/568914576.db2.gz ABDVJRZXPHWFCE-HNNXBMFYSA-N -1 0 424.405 3.004 50 30 biogenic HGEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccccc1Br ZINC000084001820 568932719 /nfs/dbraw/zinc/93/27/19/568932719.db2.gz JBPPQVBXCHSXPR-VXGBXAGGSA-N -1 0 406.298 3.069 50 30 HGEARM N#Cc1cc2c(cc1[N-]S(=O)(=O)c1cccc(C(=O)Nc3ccccc3)c1)OCO2 ZINC000001421132 568937858 /nfs/dbraw/zinc/93/78/58/568937858.db2.gz MCWAMRYYVCMPCF-UHFFFAOYSA-N -1 0 421.434 3.340 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O ZINC000016138355 569029390 /nfs/dbraw/zinc/02/93/90/569029390.db2.gz JRMKYBURMRWZAU-PDGQHHTCSA-N -1 0 403.413 3.477 50 30 HGEARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000064099400 569043790 /nfs/dbraw/zinc/04/37/90/569043790.db2.gz RTNLUPWBOWWRJP-YPMHNXCESA-N -1 0 406.298 3.069 50 30 HGEARM N#CCCn1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003356886 569278529 /nfs/dbraw/zinc/27/85/29/569278529.db2.gz HIGITECOLVJMBV-UHFFFAOYSA-N -1 0 405.370 3.322 50 30 HGEARM O=[N+]([O-])c1cc(Br)c([O-])c(C=NN2C(=S)N=NC2c2ccccc2)c1 ZINC000002187869 569293667 /nfs/dbraw/zinc/29/36/67/569293667.db2.gz UVQZGPPDBVHAND-UHFFFAOYSA-N -1 0 420.248 3.492 50 30 HGEARM COC(=O)c1ccc(N=C2S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252623328 569308318 /nfs/dbraw/zinc/30/83/18/569308318.db2.gz OONBEZYBBAUSIX-RHCVXJPWSA-N -1 0 413.411 3.321 50 30 HGEARM Cc1cccc(N2[N-]C(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)c1 ZINC000012462776 569401420 /nfs/dbraw/zinc/40/14/20/569401420.db2.gz GQOASFIIALGBQH-BOPFTXTBSA-N -1 0 423.432 3.143 50 30 HGEARM Cc1sc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C#N)c1C ZINC000001015565 132235055 /nfs/dbraw/zinc/23/50/55/132235055.db2.gz JJKUALHVVGCEMT-RIYZIHGNSA-N -1 0 400.460 3.119 50 30 HGEARM C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC[C@H](C(=O)[O-])C3)c(=O)oc2c1 ZINC000008764241 518615486 /nfs/dbraw/zinc/61/54/86/518615486.db2.gz OCWJJNAVVAYTNH-INIZCTEOSA-N -1 0 413.470 3.312 50 30 biogenic HGEARM C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S ZINC000033286138 518823492 /nfs/dbraw/zinc/82/34/92/518823492.db2.gz ZJHUTYADSVEGJU-YHYXMXQVSA-N -1 0 401.263 3.450 50 30 HGEARM CC(=O)N(c1ccc(C(=O)[O-])cc1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000027548847 519472533 /nfs/dbraw/zinc/47/25/33/519472533.db2.gz GGMXYIHUHNPKHT-UHFFFAOYSA-N -1 0 404.422 3.124 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)N[C@H](C)c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000031610552 523224465 /nfs/dbraw/zinc/22/44/65/523224465.db2.gz HBTVDBRQCVRDKY-CQSZACIVSA-N -1 0 420.494 3.287 50 30 HGEARM C[C@H](NC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)o1)C(=O)[O-] ZINC000082066249 525917081 /nfs/dbraw/zinc/91/70/81/525917081.db2.gz WFTPTFUPDGULJN-JMZICWNOSA-N -1 0 407.220 3.243 50 30 HGEARM Cc1ccc(C(=O)NCC(=O)[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000048408667 526146007 /nfs/dbraw/zinc/14/60/07/526146007.db2.gz DPZCKJNRFWLUOS-UHFFFAOYSA-N -1 0 407.300 3.439 50 30 HGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=O ZINC000004755604 557593508 /nfs/dbraw/zinc/59/35/08/557593508.db2.gz NUXWBQQZYWVHHQ-QPHXDFOYSA-N -1 0 406.467 3.086 50 30 HGEARM O=C(Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1)c1ccncc1 ZINC000002740244 557752400 /nfs/dbraw/zinc/75/24/00/557752400.db2.gz FPPAKCNSSHUTHW-UHFFFAOYSA-N -1 0 405.439 3.462 50 30 HGEARM COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154638 558342150 /nfs/dbraw/zinc/34/21/50/558342150.db2.gz NXYZVWAPGPEXGW-NEPJUHHUSA-N -1 0 414.439 3.375 50 30 HGEARM CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000013123343 558517802 /nfs/dbraw/zinc/51/78/02/558517802.db2.gz FYIVEXBQCOFYPR-FQEVSTJZSA-N -1 0 408.454 3.196 50 30 HGEARM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000013810495 558595381 /nfs/dbraw/zinc/59/53/81/558595381.db2.gz MKJSGMZFEBQWPQ-RAXLEYEMSA-N -1 0 410.455 3.095 50 30 HGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)NC1=O ZINC000016115390 558772478 /nfs/dbraw/zinc/77/24/78/558772478.db2.gz RXZSHLMVJNPDBX-PPAWOMOGSA-N -1 0 417.874 3.315 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016975899 558811002 /nfs/dbraw/zinc/81/10/02/558811002.db2.gz AHJNOEXWJJUKCY-GOSISDBHSA-N -1 0 410.382 3.038 50 30 HGEARM CCOc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCC3=CCCCC3)c2=O)cc1 ZINC000016995807 558811325 /nfs/dbraw/zinc/81/13/25/558811325.db2.gz FIPUINJEDOVUNX-JLHYYAGUSA-N -1 0 410.470 3.428 50 30 HGEARM COc1ccc([C@H]2c3c(=O)nc4[n-]c(C)nn4c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018219602 558834001 /nfs/dbraw/zinc/83/40/01/558834001.db2.gz OZRNZFKRAWCATG-MRXNPFEDSA-N -1 0 405.458 3.348 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1 ZINC000013693270 558856277 /nfs/dbraw/zinc/85/62/77/558856277.db2.gz MWXPOKIKYBVGDU-KRWDZBQOSA-N -1 0 423.450 3.338 50 30 HGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(I)cc1 ZINC000100005561 559128381 /nfs/dbraw/zinc/12/83/81/559128381.db2.gz XKNNRRDUVLDLKG-XDJHFCHBSA-N -1 0 404.211 3.482 50 30 HGEARM CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(F)cc1 ZINC000004996587 559226063 /nfs/dbraw/zinc/22/60/63/559226063.db2.gz ROZUHIINDSYSIL-RHNCAKJLSA-N -1 0 401.419 3.114 50 30 HGEARM C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000248190537 559275268 /nfs/dbraw/zinc/27/52/68/559275268.db2.gz KNHAGVYCOPWNHY-NTODXPRQSA-N -1 0 404.260 3.155 50 30 HGEARM Cn1c([O-])c(C=Nc2nc(-c3ccccc3)sc2-c2ccccc2)c(=O)[nH]c1=O ZINC000100856084 560760268 /nfs/dbraw/zinc/76/02/68/560760268.db2.gz GHQKNNJQJYREPE-WSDLNYQXSA-N -1 0 404.451 3.320 50 30 HGEARM COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cn2)cc1 ZINC000101152737 560787020 /nfs/dbraw/zinc/78/70/20/560787020.db2.gz PNPJYESLCMDIRC-IZNAZMGOSA-N -1 0 403.232 3.342 50 30 HGEARM Cc1cccc(C(=O)N(Cc2cccc(C#N)c2)c2nn3c(nc(C)c(C)c3=O)[nH]2)c1 ZINC000101878236 560804207 /nfs/dbraw/zinc/80/42/07/560804207.db2.gz SLLMCXMKJCIFTD-UHFFFAOYSA-N -1 0 412.453 3.062 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000102491382 560812094 /nfs/dbraw/zinc/81/20/94/560812094.db2.gz UIJDIUKXRNGSGY-HVESIFNPSA-N -1 0 402.366 3.011 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102865544 560832599 /nfs/dbraw/zinc/83/25/99/560832599.db2.gz HEOSZYXIQYFGOV-WOOAAIBNSA-N -1 0 424.409 3.190 50 30 HGEARM CCOc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102868400 560832702 /nfs/dbraw/zinc/83/27/02/560832702.db2.gz WVUJSSYSGOAFAL-GHNGSUTGSA-N -1 0 410.382 3.307 50 30 HGEARM CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C([O-])=C(C#N)C(=O)C(C)C)cc2)cc1 ZINC000103503249 560842679 /nfs/dbraw/zinc/84/26/79/560842679.db2.gz ARJCZADHVCXENW-LJQANCHMSA-N -1 0 412.467 3.238 50 30 HGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc1OCC ZINC000015822830 560857628 /nfs/dbraw/zinc/85/76/28/560857628.db2.gz QLUAGZHDLXOYIK-JXAWBTAJSA-N -1 0 418.449 3.326 50 30 HGEARM O=C([O-])c1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1 ZINC000000720274 568466600 /nfs/dbraw/zinc/46/66/00/568466600.db2.gz SEXWJBVPCJURDW-UHFFFAOYSA-N -1 0 410.389 3.489 50 30 HGEARM O=C1Nc2ccc(Br)cc2C1=Nn1c(=O)c2ccccc2[n-]c1=S ZINC000000752990 568471301 /nfs/dbraw/zinc/47/13/01/568471301.db2.gz IIDTURYABWTQRX-UHFFFAOYSA-N -1 0 401.245 3.026 50 30 HGEARM Cc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cc1Br ZINC000000829328 568500370 /nfs/dbraw/zinc/50/03/70/568500370.db2.gz IZIMNTLDZJVSBC-QNGOZBTKSA-N -1 0 416.304 3.016 50 30 HGEARM N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3ncccc3C(=O)[O-])C1=O)CCCC2 ZINC000020035740 568586722 /nfs/dbraw/zinc/58/67/22/568586722.db2.gz UHHLWZKOHKGYSN-CQSZACIVSA-N -1 0 413.480 3.016 50 30 HGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1 ZINC000020503994 568619842 /nfs/dbraw/zinc/61/98/42/568619842.db2.gz UWGGEGGXVJJHMH-MOSHPQCFSA-N -1 0 409.442 3.054 50 30 HGEARM CCc1nnc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)s1 ZINC000002745832 568806086 /nfs/dbraw/zinc/80/60/86/568806086.db2.gz LXACOUYSVAWFII-SNVBAGLBSA-N -1 0 412.500 3.254 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccccc2NC(=O)c2ccco2)n1 ZINC000008186924 568980522 /nfs/dbraw/zinc/98/05/22/568980522.db2.gz QRILKTSMIYBDPM-AWEZNQCLSA-N -1 0 409.423 3.330 50 30 HGEARM C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C1=O ZINC000017299965 569017150 /nfs/dbraw/zinc/01/71/50/569017150.db2.gz HWAPFLKQAVBGHR-GZTJUZNOSA-N -1 0 408.410 3.051 50 30 HGEARM Cc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)[O-])S2)c(C)n1-c1ccc(Cl)cc1 ZINC000006545745 569064820 /nfs/dbraw/zinc/06/48/20/569064820.db2.gz YEWGBFUXFOUMRY-FULVDIRDSA-N -1 0 404.879 3.144 50 30 HGEARM COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000009042034 569391248 /nfs/dbraw/zinc/39/12/48/569391248.db2.gz FAHBJMQIELCWFI-UHFFFAOYSA-N -1 0 420.450 3.238 50 30 HGEARM C=CCn1c(C)cs/c1=N\c1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000012559543 569401795 /nfs/dbraw/zinc/40/17/95/569401795.db2.gz JPTKNOAJIDGHCH-QOCHGBHMSA-N -1 0 415.544 3.484 50 30 HGEARM CCOC(=O)c1cc(C(F)(F)F)sc1[N-]S(=O)(=O)c1ccc(C#N)nc1 ZINC000328593942 569415701 /nfs/dbraw/zinc/41/57/01/569415701.db2.gz CCERXCSRLQHBNL-UHFFFAOYSA-N -1 0 405.379 3.011 50 30 HGEARM Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c(C)n1C ZINC000008605000 571091545 /nfs/dbraw/zinc/09/15/45/571091545.db2.gz NKLTWXXSHJQKES-UHFFFAOYSA-N -1 0 414.531 3.331 50 30 HGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738082 571110356 /nfs/dbraw/zinc/11/03/56/571110356.db2.gz SGVZWLNOKIVUQJ-KRWDZBQOSA-N -1 0 408.366 3.146 50 30 HGEARM COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c(OC)c1 ZINC000009042006 571214944 /nfs/dbraw/zinc/21/49/44/571214944.db2.gz SUGZKUSGZDSUCI-UHFFFAOYSA-N -1 0 422.466 3.469 50 30 HGEARM Cc1c(C)n(-c2cccc(F)c2)c([N-]c2nnc([C@H]3CCS(=O)(=O)C3)o2)c1C#N ZINC000009338733 571249592 /nfs/dbraw/zinc/24/95/92/571249592.db2.gz KJFBYZBXXMBKQO-ZDUSSCGKSA-N -1 0 415.450 3.134 50 30 HGEARM CCOc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)C=Cc3ccc(Cl)cc3)c2=O)cc1 ZINC000009360286 571251487 /nfs/dbraw/zinc/25/14/87/571251487.db2.gz BUOYLQMIFYYKCP-LFYBBSHMSA-N -1 0 412.829 3.180 50 30 HGEARM C=CCCOc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[n-]2)c1 ZINC000034765843 518711409 /nfs/dbraw/zinc/71/14/09/518711409.db2.gz XHLRICQUYQICBU-UHFFFAOYSA-N -1 0 418.497 3.491 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)NCCOc3cccc(Cl)c3)cc2[n-]c1=S ZINC000040113615 519196860 /nfs/dbraw/zinc/19/68/60/519196860.db2.gz RWYXGUNRZGEKDY-UHFFFAOYSA-N -1 0 415.902 3.333 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000031610549 523223671 /nfs/dbraw/zinc/22/36/71/523223671.db2.gz HBTVDBRQCVRDKY-AWEZNQCLSA-N -1 0 420.494 3.287 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)NC3CCC(C)CC3)[n-]c(=O)c2C#N)cc1 ZINC000031610361 523224778 /nfs/dbraw/zinc/22/47/78/523224778.db2.gz SZITWKBLEYGFHV-UHFFFAOYSA-N -1 0 412.515 3.104 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)[n-]c(=O)c2C#N)cc1 ZINC000031610484 523225008 /nfs/dbraw/zinc/22/50/08/523225008.db2.gz NPIITVZMDRTEIO-CXAGYDPISA-N -1 0 412.515 3.104 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000102873961 523788677 /nfs/dbraw/zinc/78/86/77/523788677.db2.gz WJVSTZUTYHALPR-GHNGSUTGSA-N -1 0 401.846 3.417 50 30 HGEARM O=C(CSc1ccc(F)c(F)c1)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000048461748 527159967 /nfs/dbraw/zinc/15/99/67/527159967.db2.gz BZLFCVKIPSXPLY-UHFFFAOYSA-N -1 0 401.412 3.174 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008837105 557811483 /nfs/dbraw/zinc/81/14/83/557811483.db2.gz RGYQADHAQHWTDU-LJQANCHMSA-N -1 0 424.409 3.346 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009086356 557822035 /nfs/dbraw/zinc/82/20/35/557822035.db2.gz NHJFGWYQKIIZDJ-LJQANCHMSA-N -1 0 424.409 3.346 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1 ZINC000009233063 557830978 /nfs/dbraw/zinc/83/09/78/557830978.db2.gz QBPDMSZDTNRYNU-ZDUSSCGKSA-N -1 0 414.424 3.291 50 30 HGEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000009317207 557836296 /nfs/dbraw/zinc/83/62/96/557836296.db2.gz KLOLXECWDIWLRV-VXLYETTFSA-N -1 0 415.431 3.424 50 30 HGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000005489854 560597986 /nfs/dbraw/zinc/59/79/86/560597986.db2.gz IIZNKXNVIOZCTR-SELCWUDQSA-N -1 0 415.829 3.245 50 30 HGEARM COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cn2)cc1 ZINC000101152739 560787030 /nfs/dbraw/zinc/78/70/30/560787030.db2.gz PNPJYESLCMDIRC-DDITZMBXSA-N -1 0 403.232 3.342 50 30 HGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102698930 560820169 /nfs/dbraw/zinc/82/01/69/560820169.db2.gz UCFPFEYWCISDKA-GHNGSUTGSA-N -1 0 422.393 3.297 50 30 HGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102698937 560820199 /nfs/dbraw/zinc/82/01/99/560820199.db2.gz UCFPFEYWCISDKA-SELCWUDQSA-N -1 0 422.393 3.297 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F ZINC000102734957 560822674 /nfs/dbraw/zinc/82/26/74/560822674.db2.gz XMAYSTNSZQEELO-UYTDBDHRSA-N -1 0 411.414 3.312 50 30 HGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102717728 560823370 /nfs/dbraw/zinc/82/33/70/560823370.db2.gz OEGTYJXQBZEYCM-WOOAAIBNSA-N -1 0 418.405 3.396 50 30 HGEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102804089 560826806 /nfs/dbraw/zinc/82/68/06/560826806.db2.gz BOTBAQIKONVZRY-SELCWUDQSA-N -1 0 410.382 3.220 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000020519270 568625799 /nfs/dbraw/zinc/62/57/99/568625799.db2.gz XCZKSSXFVRDQCV-MOSHPQCFSA-N -1 0 401.434 3.242 50 30 HGEARM CCn1c2ccc(Br)cc2nc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000225533793 568772293 /nfs/dbraw/zinc/77/22/93/568772293.db2.gz XIDKJHUYUADEDT-UHFFFAOYSA-N -1 0 405.277 3.491 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)n1 ZINC000006880274 569165325 /nfs/dbraw/zinc/16/53/25/569165325.db2.gz OLELUNDAVVUVGM-SJORKVTESA-N -1 0 400.456 3.043 50 30 HGEARM Cc1nc(=O)[n-]c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1C#N ZINC000010028642 569253006 /nfs/dbraw/zinc/25/30/06/569253006.db2.gz DQJRDOLLRNZWRI-UHFFFAOYSA-N -1 0 412.471 3.112 50 30 HGEARM CC(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)[O-])cc2)cc1 ZINC000013366303 569255311 /nfs/dbraw/zinc/25/53/11/569255311.db2.gz FKBURQGKOQAWEU-LFYBBSHMSA-N -1 0 401.484 3.459 50 30 HGEARM NC(=O)c1cc(S(=O)(=O)[N-]C(=O)C[C@H](c2ccccc2)C(F)(F)F)ccc1F ZINC000079053102 569425673 /nfs/dbraw/zinc/42/56/73/569425673.db2.gz LJWNBRPSJJLBHA-CYBMUJFWSA-N -1 0 418.368 3.306 50 30 HGEARM Cc1c(C)n(-c2cccc(F)c2)c([N-]c2nnc([C@@H]3CCS(=O)(=O)C3)o2)c1C#N ZINC000009338732 571249680 /nfs/dbraw/zinc/24/96/80/571249680.db2.gz KJFBYZBXXMBKQO-CYBMUJFWSA-N -1 0 415.450 3.134 50 30 HGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc(OC)c2OC)O3)CC1 ZINC000020610546 521688261 /nfs/dbraw/zinc/68/82/61/521688261.db2.gz MJRBIMVOCFFENI-STZFKDTASA-N -1 0 424.497 3.163 50 30 biogenic HGEARM O=C(c1ccc(N2CC(=O)N=C2[O-])cc1)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055154098 526696091 /nfs/dbraw/zinc/69/60/91/526696091.db2.gz YZNZYCGOXJSZCQ-UHFFFAOYSA-N -1 0 401.466 3.179 50 30 HGEARM O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1 ZINC000013361995 527592692 /nfs/dbraw/zinc/59/26/92/527592692.db2.gz UVLHJWVRUZQLQP-JLHYYAGUSA-N -1 0 409.463 3.489 50 30 HGEARM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(Br)c1 ZINC000009323904 557837079 /nfs/dbraw/zinc/83/70/79/557837079.db2.gz MFGQXHVFASIFHK-FCQRQVBFSA-N -1 0 418.222 3.498 50 30 HGEARM CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(F)c1 ZINC000013423894 558532106 /nfs/dbraw/zinc/53/21/06/558532106.db2.gz HIISQNGURCZBMM-RHNCAKJLSA-N -1 0 401.419 3.114 50 30 HGEARM C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191519 558563041 /nfs/dbraw/zinc/56/30/41/558563041.db2.gz WGMWWDIAGPEMEQ-UHFFFAOYSA-N -1 0 424.482 3.472 50 30 HGEARM CCOc1ccc([C@H]2C(=C([O-])c3ccncc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000016749714 558804414 /nfs/dbraw/zinc/80/44/14/558804414.db2.gz YFCAYQWAJBYKTI-KRWDZBQOSA-N -1 0 422.466 3.423 50 30 HGEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1 ZINC000013722957 558859201 /nfs/dbraw/zinc/85/92/01/558859201.db2.gz NMAYOTPARHGQGB-IBGZPJMESA-N -1 0 405.385 3.407 50 30 HGEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100149723 559164546 /nfs/dbraw/zinc/16/45/46/559164546.db2.gz XYZZFFCPYGOMIO-JJIBRWJFSA-N -1 0 404.455 3.100 50 30 HGEARM C=CCOC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002556582 559248001 /nfs/dbraw/zinc/24/80/01/559248001.db2.gz LRBARFFNYOKIAX-FQEVSTJZSA-N -1 0 409.438 3.488 50 30 HGEARM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000100798712 559268074 /nfs/dbraw/zinc/26/80/74/559268074.db2.gz MKJSGMZFEBQWPQ-JLHYYAGUSA-N -1 0 410.455 3.095 50 30 HGEARM C=CCOC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002565874 559280327 /nfs/dbraw/zinc/28/03/27/559280327.db2.gz ORKKMGRINLTBPC-FQEVSTJZSA-N -1 0 409.438 3.488 50 30 HGEARM CCc1nc(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)[n-]c(=O)c1C#N ZINC000005239042 560548868 /nfs/dbraw/zinc/54/88/68/560548868.db2.gz BJRBYMNKDTVPRP-VIFPVBQESA-N -1 0 407.293 3.086 50 30 HGEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000018126894 560779209 /nfs/dbraw/zinc/77/92/09/560779209.db2.gz DVHOMZQYMNPOBQ-GOSISDBHSA-N -1 0 410.382 3.382 50 30 HGEARM Cc1cc(Br)ccc1N=Cc1c([O-])[nH]c(=O)n(-c2ccc(F)cc2)c1=O ZINC000101601782 560797390 /nfs/dbraw/zinc/79/73/90/560797390.db2.gz XLFCXUCCNQBQRW-ZVBGSRNCSA-N -1 0 418.222 3.192 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccc(F)cc1 ZINC000102925809 560834345 /nfs/dbraw/zinc/83/43/45/560834345.db2.gz YTTIVEVKWFPWRZ-GROYHEBESA-N -1 0 420.356 3.150 50 30 HGEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2cc(Br)ccc2C)c(OC)c1 ZINC000095352917 568601243 /nfs/dbraw/zinc/60/12/43/568601243.db2.gz XAYBRZNOWFBCBX-UHFFFAOYSA-N -1 0 414.277 3.468 50 30 HGEARM Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)[N-]c2ccc(C#N)cc2)c(C)n1C ZINC000021030427 568659160 /nfs/dbraw/zinc/65/91/60/568659160.db2.gz MJVRZCRITWLOCH-UHFFFAOYSA-N -1 0 414.531 3.187 50 30 HGEARM CCOC(=O)c1sc([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C#N)c1C ZINC000002769163 568807264 /nfs/dbraw/zinc/80/72/64/568807264.db2.gz RYQYNYALJWHZRK-UHFFFAOYSA-N -1 0 420.401 3.041 50 30 HGEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(C)n1 ZINC000003339748 568883260 /nfs/dbraw/zinc/88/32/60/568883260.db2.gz OTIVOIWMTQNJCH-UHFFFAOYSA-N -1 0 407.455 3.018 50 30 HGEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000084025702 568933086 /nfs/dbraw/zinc/93/30/86/568933086.db2.gz KMIKNVMCDFCDII-UHFFFAOYSA-N -1 0 403.338 3.365 50 30 HGEARM CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)SC1=Nc1cccc(F)c1 ZINC000252608301 569297828 /nfs/dbraw/zinc/29/78/28/569297828.db2.gz HIISQNGURCZBMM-OAHLLOKOSA-N -1 0 401.419 3.114 50 30 HGEARM Cc1ccc2[nH]c3c(nc([O-])n(/N=C/c4cccc(Br)c4O)c3=O)c2c1 ZINC000002278590 569327964 /nfs/dbraw/zinc/32/79/64/569327964.db2.gz PDTHTFDCASRSGT-DNTJNYDQSA-N -1 0 413.231 3.242 50 30 HGEARM COc1cc(/C=C2\Oc3cc(O[C@@H](C)C(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000008488790 571055801 /nfs/dbraw/zinc/05/58/01/571055801.db2.gz FGRQNPJGWNVTSN-FQKZPNAISA-N -1 0 400.383 3.181 50 30 biogenic HGEARM CCOc1cc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000009242600 571240967 /nfs/dbraw/zinc/24/09/67/571240967.db2.gz BANTZRXWPPODQG-SFHVURJKSA-N -1 0 410.382 3.463 50 30 HGEARM COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc(Br)c1O ZINC000031843527 522007020 /nfs/dbraw/zinc/00/70/20/522007020.db2.gz RMFUGFXURFTUKW-OCKHKDLRSA-N -1 0 416.235 3.167 50 30 HGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCOCC3)C2=O)c(OC)c1 ZINC000020589049 523419507 /nfs/dbraw/zinc/41/95/07/523419507.db2.gz RILSZSVOKUOBQY-JAIQZWGSSA-N -1 0 411.454 3.166 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000001154108 557212874 /nfs/dbraw/zinc/21/28/74/557212874.db2.gz HGSIMVBZEGOQMS-INIZCTEOSA-N -1 0 406.354 3.069 50 30 HGEARM O=C([O-])[C@H](Cc1ccccc1)NC(=NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000004509506 557561637 /nfs/dbraw/zinc/56/16/37/557561637.db2.gz MCVOUYZQTUNKFM-FQEVSTJZSA-N -1 0 408.479 3.108 50 30 HGEARM CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(F)c1 ZINC000004681185 557580579 /nfs/dbraw/zinc/58/05/79/557580579.db2.gz BMZCKPBTQPTBLP-RHNCAKJLSA-N -1 0 401.419 3.114 50 30 HGEARM CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(F)cc1 ZINC000004699906 557583399 /nfs/dbraw/zinc/58/33/99/557583399.db2.gz SRBHDUFIYMSFDD-RHNCAKJLSA-N -1 0 401.419 3.114 50 30 HGEARM Cc1ccc(S(=O)(=O)N/C(=N\[C@@H](Cc2ccccc2)C(=O)[O-])c2ccccc2)cc1 ZINC000006101533 557687184 /nfs/dbraw/zinc/68/71/84/557687184.db2.gz GRHKDKJXYRLNRO-NRFANRHFSA-N -1 0 422.506 3.416 50 30 biogenic HGEARM Cc1cc(Br)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000009323903 557837039 /nfs/dbraw/zinc/83/70/39/557837039.db2.gz VVGNWNSOHBIJME-SLSPDHCBSA-N -1 0 418.222 3.498 50 30 HGEARM COc1cc(-c2n[n-]c(=S)n2N=Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000009331134 557837412 /nfs/dbraw/zinc/83/74/12/557837412.db2.gz UXTKLNZPHUHWIA-VXLYETTFSA-N -1 0 415.431 3.424 50 30 HGEARM COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1 ZINC000013722954 558859184 /nfs/dbraw/zinc/85/91/84/558859184.db2.gz NMAYOTPARHGQGB-LJQANCHMSA-N -1 0 405.385 3.407 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009233639 559070558 /nfs/dbraw/zinc/07/05/58/559070558.db2.gz FIKNMRWGUMMGNI-CQSZACIVSA-N -1 0 412.383 3.131 50 30 HGEARM C=CCOC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572447 559286833 /nfs/dbraw/zinc/28/68/33/559286833.db2.gz ORKKMGRINLTBPC-HXUWFJFHSA-N -1 0 409.438 3.488 50 30 HGEARM C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100872294 560760482 /nfs/dbraw/zinc/76/04/82/560760482.db2.gz ICZHXRACRJUFGQ-CFCQKYAVSA-N -1 0 405.435 3.497 50 30 HGEARM O=C([O-])COc1ccccc1[C@H]1C2C(=O)C[C@@H](c3cccs3)CC2=Nc2ncnn21 ZINC000018196342 560782537 /nfs/dbraw/zinc/78/25/37/560782537.db2.gz WGFNJWQEANEFPZ-YUNKPMOVSA-N -1 0 422.466 3.219 50 30 HGEARM Nc1nc2n(n1)[C@@H](c1ccc(C(=O)[O-])cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200605 560783074 /nfs/dbraw/zinc/78/30/74/560783074.db2.gz DPMHHHVATBCLGI-PXAZEXFGSA-N -1 0 407.455 3.036 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102720825 560821402 /nfs/dbraw/zinc/82/14/02/560821402.db2.gz FXUGQGUQKAJTBL-HVESIFNPSA-N -1 0 407.813 3.462 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 ZINC000102873959 560830279 /nfs/dbraw/zinc/83/02/79/560830279.db2.gz WJVSTZUTYHALPR-SELCWUDQSA-N -1 0 401.846 3.417 50 30 HGEARM C[C@@H](NC(=O)C(=Cc1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000082066231 568819566 /nfs/dbraw/zinc/81/95/66/568819566.db2.gz XVRGQBQUYVSWLI-PEHNMLCRSA-N -1 0 407.220 3.243 50 30 HGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]N(c3cc(Cl)cc(Cl)c3)C2=O)cc1OC ZINC000016182921 569005282 /nfs/dbraw/zinc/00/52/82/569005282.db2.gz HAUFULDYVFJGCR-APSNUPSMSA-N -1 0 417.248 3.475 50 30 HGEARM COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(OCC(=O)[O-])c(OC)c1 ZINC000013350536 569043661 /nfs/dbraw/zinc/04/36/61/569043661.db2.gz KHEUYPRWZPQFFH-FNORWQNLSA-N -1 0 402.399 3.081 50 30 HGEARM CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1 ZINC000253499406 569382146 /nfs/dbraw/zinc/38/21/46/569382146.db2.gz GHPORMLBYXHFAV-XTLOXNCBSA-N -1 0 416.514 3.240 50 30 biogenic HGEARM COc1ccc(-c2nc(NCc3cc(OC)c(OC)cc3OC)[n-]c(=O)c2C#N)cc1 ZINC000040129997 571182025 /nfs/dbraw/zinc/18/20/25/571182025.db2.gz OWMBDJZUEMFILW-UHFFFAOYSA-N -1 0 422.441 3.367 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1cccs1 ZINC000009763856 571284784 /nfs/dbraw/zinc/28/47/84/571284784.db2.gz HVJOXZCDPKOBRJ-ZDUSSCGKSA-N -1 0 414.424 3.291 50 30 HGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[n-]2)cc1OC ZINC000034767458 518708636 /nfs/dbraw/zinc/70/86/36/518708636.db2.gz AUMLOJDOFVLVKZ-UHFFFAOYSA-N -1 0 414.506 3.303 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)c(OC)c1 ZINC000102745554 523377256 /nfs/dbraw/zinc/37/72/56/523377256.db2.gz NGWYNTXXHMBFQD-GROYHEBESA-N -1 0 423.450 3.182 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009235919 526022333 /nfs/dbraw/zinc/02/23/33/526022333.db2.gz FAMYCGQRBURGDI-IBGZPJMESA-N -1 0 424.409 3.346 50 30 HGEARM O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C\c2cccc3ccccc23)cc1 ZINC000097992892 527592637 /nfs/dbraw/zinc/59/26/37/527592637.db2.gz UVLHJWVRUZQLQP-RAXLEYEMSA-N -1 0 409.463 3.489 50 30 HGEARM COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCC(=O)[O-] ZINC000002942425 557429319 /nfs/dbraw/zinc/42/93/19/557429319.db2.gz ZETCFPVFKQORJM-UHFFFAOYSA-N -1 0 417.211 3.384 50 30 HGEARM COc1ccc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccccc3)cc2)nn1 ZINC000005260080 557642423 /nfs/dbraw/zinc/64/24/23/557642423.db2.gz XBWIUBVTNXJHMY-YPKPFQOOSA-N -1 0 410.455 3.095 50 30 HGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cn(Cc3ccccc3)c3ccccc23)NC1=O ZINC000006457330 557703271 /nfs/dbraw/zinc/70/32/71/557703271.db2.gz NUXWBQQZYWVHHQ-NMONLQQWSA-N -1 0 406.467 3.086 50 30 HGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2Cl)NC1=O ZINC000015857451 558757200 /nfs/dbraw/zinc/75/72/00/558757200.db2.gz JFFFFETYUCHFHU-PPAWOMOGSA-N -1 0 417.874 3.315 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)c(OC)c1 ZINC000013693269 558856294 /nfs/dbraw/zinc/85/62/94/558856294.db2.gz MWXPOKIKYBVGDU-QGZVFWFLSA-N -1 0 423.450 3.338 50 30 HGEARM COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(Cc2cccs2)C1=O ZINC000004715753 558915109 /nfs/dbraw/zinc/91/51/09/558915109.db2.gz XUUUPQUEKKVRFW-QEDPKASPSA-N -1 0 402.453 3.266 50 30 HGEARM O=C(NCC#Cc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000096837091 558993010 /nfs/dbraw/zinc/99/30/10/558993010.db2.gz NNPUVBGLIYKINP-UHFFFAOYSA-N -1 0 408.454 3.408 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)Nc3cccc(F)c3)[n-]c(=O)c2C#N)cc1 ZINC000005130122 559249326 /nfs/dbraw/zinc/24/93/26/559249326.db2.gz IDRPFQJIWVWQKB-UHFFFAOYSA-N -1 0 410.430 3.187 50 30 HGEARM O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2ccccc2)nc(N2CCCCC2)n1 ZINC000005390998 560581953 /nfs/dbraw/zinc/58/19/53/560581953.db2.gz LKIJRFMIKXVJHL-UHFFFAOYSA-N -1 0 414.473 3.374 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCC(c2ccccc2)c2ccccc2)C1=O ZINC000005624578 560633521 /nfs/dbraw/zinc/63/35/21/560633521.db2.gz GCSCUFNGHOCFPT-FXBPSFAMSA-N -1 0 403.482 3.337 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000001214553 560727813 /nfs/dbraw/zinc/72/78/13/560727813.db2.gz ALZQDDSTBHOLSN-LDADJPATSA-N -1 0 406.438 3.494 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102531408 560813387 /nfs/dbraw/zinc/81/33/87/560813387.db2.gz LFUHKCZHTKIXRV-WOOAAIBNSA-N -1 0 424.409 3.190 50 30 HGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102805580 560827074 /nfs/dbraw/zinc/82/70/74/560827074.db2.gz JNVGRPQNDOXPLP-HVESIFNPSA-N -1 0 424.434 3.457 50 30 HGEARM Cn1c([O-])c(C(=Nc2ccccc2)SCc2cccc(Cl)c2)c(=O)n(C)c1=O ZINC000102881375 560833818 /nfs/dbraw/zinc/83/38/18/560833818.db2.gz ZACVYCZTMBIJGT-XLNRJJMWSA-N -1 0 415.902 3.455 50 30 HGEARM CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C([O-])=C(C#N)C(=O)C(C)C)cc2)cc1 ZINC000103503251 560842686 /nfs/dbraw/zinc/84/26/86/560842686.db2.gz ARJCZADHVCXENW-IBGZPJMESA-N -1 0 412.467 3.238 50 30 HGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccnc3)cc2)n1 ZINC000103542832 560843060 /nfs/dbraw/zinc/84/30/60/560843060.db2.gz QPKBAFOENFCHCJ-LUAWRHEFSA-N -1 0 409.471 3.098 50 30 HGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000002947525 568613715 /nfs/dbraw/zinc/61/37/15/568613715.db2.gz WEVVZCUROMOUAH-CPNJWEJPSA-N -1 0 418.449 3.381 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3)[n-]c(=O)c2C#N)cc1 ZINC000002639074 568793052 /nfs/dbraw/zinc/79/30/52/568793052.db2.gz RYZJYKNMRJTJSJ-UHFFFAOYSA-N -1 0 406.467 3.356 50 30 HGEARM COc1cccc(-c2nc(SCN3C(=O)c4ccccc4C3=O)[n-]c(=O)c2C#N)c1 ZINC000001186824 568821853 /nfs/dbraw/zinc/82/18/53/568821853.db2.gz ARNLCMLLQHTFNZ-UHFFFAOYSA-N -1 0 418.434 3.075 50 30 HGEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000019137976 568852576 /nfs/dbraw/zinc/85/25/76/568852576.db2.gz WBIDKMZMCOQEQV-KRWDZBQOSA-N -1 0 423.450 3.344 50 30 HGEARM CCOC(=O)c1ccc(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000003252148 568867830 /nfs/dbraw/zinc/86/78/30/568867830.db2.gz VAIDZXPTBWZWAF-UHFFFAOYSA-N -1 0 422.824 3.476 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OC)c(CSc3ccccn3)c2)C1=O ZINC000012437160 568995098 /nfs/dbraw/zinc/99/50/98/568995098.db2.gz OHZJABNJZIYDGR-VBKFSLOCSA-N -1 0 409.467 3.030 50 30 HGEARM C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc2c1 ZINC000006624656 569075614 /nfs/dbraw/zinc/07/56/14/569075614.db2.gz PPZRZLPTQHPHAD-FQEVSTJZSA-N -1 0 401.459 3.214 50 30 biogenic HGEARM O=c1c(C=NN2CCOCC2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000252620510 569304350 /nfs/dbraw/zinc/30/43/50/569304350.db2.gz MFGMWWBTHBAGHA-UHFFFAOYSA-N -1 0 405.483 3.108 50 30 HGEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c(F)c1 ZINC000070019313 571254446 /nfs/dbraw/zinc/25/44/46/571254446.db2.gz IBBYHKGIUOXPAQ-UHFFFAOYSA-N -1 0 402.325 3.418 50 30 HGEARM COc1cc(C(=O)[N-]S(=O)(=O)Cc2ccccc2)cc(OC)c1Br ZINC000048596204 521923034 /nfs/dbraw/zinc/92/30/34/521923034.db2.gz NZHWXGGDGLHFJK-UHFFFAOYSA-N -1 0 414.277 3.301 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)[n-]c(=O)c2C#N)cc1 ZINC000031610478 523223172 /nfs/dbraw/zinc/22/31/72/523223172.db2.gz NPIITVZMDRTEIO-SUMWQHHRSA-N -1 0 412.515 3.104 50 30 HGEARM COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c(OC)c1 ZINC000037857484 523411517 /nfs/dbraw/zinc/41/15/17/523411517.db2.gz CGMXNNVIIJMFOZ-CIAFOILYSA-N -1 0 424.497 3.081 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009086357 557822066 /nfs/dbraw/zinc/82/20/66/557822066.db2.gz NHJFGWYQKIIZDJ-IBGZPJMESA-N -1 0 424.409 3.346 50 30 HGEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc3ccccc3c2)c1=O ZINC000013940081 558604181 /nfs/dbraw/zinc/60/41/81/558604181.db2.gz MLBZFQQLDJJRGQ-NKFKGCMQSA-N -1 0 418.438 3.006 50 30 HGEARM CCOC(=O)/C(=N/[N-]c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000017186014 558825299 /nfs/dbraw/zinc/82/52/99/558825299.db2.gz WNWPLCHKXXFLDA-CYVLTUHYSA-N -1 0 411.823 3.011 50 30 HGEARM C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004720889 558923920 /nfs/dbraw/zinc/92/39/20/558923920.db2.gz KNHAGVYCOPWNHY-LAIHZFQQSA-N -1 0 404.260 3.155 50 30 HGEARM O=C([O-])c1ccc([C@H]2c3c(=O)n(-c4ccccc4)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000018195650 560782347 /nfs/dbraw/zinc/78/23/47/560782347.db2.gz HFOSOWGKKAJCLD-GOSISDBHSA-N -1 0 401.422 3.428 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102531416 560813397 /nfs/dbraw/zinc/81/33/97/560813397.db2.gz LFUHKCZHTKIXRV-LFVOPCPISA-N -1 0 424.409 3.190 50 30 HGEARM Cn1c([O-])c(C(=Nc2ccccc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000102648640 560818973 /nfs/dbraw/zinc/81/89/73/560818973.db2.gz OIMBFIVBZVVJQE-XLNRJJMWSA-N -1 0 415.902 3.455 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F ZINC000102734960 560822693 /nfs/dbraw/zinc/82/26/93/560822693.db2.gz XMAYSTNSZQEELO-IBOXJLQUSA-N -1 0 411.414 3.312 50 30 HGEARM Cc1sc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C#N)c1C ZINC000103682491 560843854 /nfs/dbraw/zinc/84/38/54/560843854.db2.gz JJKUALHVVGCEMT-ZSOIEALJSA-N -1 0 400.460 3.119 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000020533507 568629480 /nfs/dbraw/zinc/62/94/80/568629480.db2.gz AERNUWZUVJMTDM-MOSHPQCFSA-N -1 0 401.434 3.242 50 30 HGEARM CCC[C@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000253498827 568754160 /nfs/dbraw/zinc/75/41/60/568754160.db2.gz GHPORMLBYXHFAV-HINYZYKUSA-N -1 0 416.514 3.240 50 30 HGEARM COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000003664162 568866966 /nfs/dbraw/zinc/86/69/66/568866966.db2.gz CPGNXFCTVHUOSI-ZVEOTGLXSA-N -1 0 413.455 3.017 50 30 HGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1O ZINC000014011175 569001187 /nfs/dbraw/zinc/00/11/87/569001187.db2.gz MLPZPBUJQHUYST-YVLHZVERSA-N -1 0 410.401 3.325 50 30 HGEARM N#Cc1c(=O)[n-]c(SCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 ZINC000015831964 569012391 /nfs/dbraw/zinc/01/23/91/569012391.db2.gz ABFWRDFWTDFGNX-UHFFFAOYSA-N -1 0 416.462 3.499 50 30 HGEARM O=C1CSC(=S)N1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000001711097 569032958 /nfs/dbraw/zinc/03/29/58/569032958.db2.gz IMRXFRRYLFLGAO-QLKAYGNNSA-N -1 0 410.112 3.111 50 30 HGEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCCc2ccccc2)c1=O ZINC000170624613 569249456 /nfs/dbraw/zinc/24/94/56/569249456.db2.gz NVGBAETURJXVNA-UHFFFAOYSA-N -1 0 422.481 3.273 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000017137620 569275488 /nfs/dbraw/zinc/27/54/88/569275488.db2.gz JSQXWVMJRPAJPC-SFHVURJKSA-N -1 0 410.382 3.038 50 30 HGEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(I)cc2)cc1 ZINC000001218351 569363777 /nfs/dbraw/zinc/36/37/77/569363777.db2.gz ZQFVYUWMEAQYHW-UHFFFAOYSA-N -1 0 416.240 3.314 50 30 HGEARM COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009042032 569391238 /nfs/dbraw/zinc/39/12/38/569391238.db2.gz BOKALAGRRWFDLC-UHFFFAOYSA-N -1 0 420.450 3.238 50 30 HGEARM COc1cc(C=CC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000013017165 569407423 /nfs/dbraw/zinc/40/74/23/569407423.db2.gz DXZKPUKMVDUTNX-BPJJOFIESA-N -1 0 422.409 3.494 50 30 HGEARM COc1ccc(-c2nc(NCc3ccnc(N4CCCC4)c3)[n-]c(=O)c2C#N)cc1 ZINC000040130052 571182090 /nfs/dbraw/zinc/18/20/90/571182090.db2.gz IXKRUGGZKWIKDK-UHFFFAOYSA-N -1 0 402.458 3.337 50 30 HGEARM COc1ccc(-c2nc(N3CCN(c4ccccc4F)CC3)[n-]c(=O)c2C#N)cc1 ZINC000040129957 571182120 /nfs/dbraw/zinc/18/21/20/571182120.db2.gz ZFMVHOASZJFQQM-UHFFFAOYSA-N -1 0 405.433 3.195 50 30 HGEARM C=CCSc1nnc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)s1 ZINC000011916808 519089523 /nfs/dbraw/zinc/08/95/23/519089523.db2.gz AZBXJINXQNVGLE-UHFFFAOYSA-N -1 0 402.457 3.495 50 30 HGEARM CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000012384062 520616532 /nfs/dbraw/zinc/61/65/32/520616532.db2.gz YHQCLGOTQOYRRZ-UVTDQMKNSA-N -1 0 407.378 3.390 50 30 HGEARM COc1ccc(Br)c(C(=O)[N-]S(=O)(=O)Cc2ccc(Cl)nc2)c1 ZINC000058150091 523479229 /nfs/dbraw/zinc/47/92/29/523479229.db2.gz ARMIJNDAGMYWNI-UHFFFAOYSA-N -1 0 419.684 3.341 50 30 HGEARM COc1ccccc1OCC(=O)[N-]S(=O)(=O)c1ccccc1Br ZINC000048609502 524655317 /nfs/dbraw/zinc/65/53/17/524655317.db2.gz VJUIGVHLXFPVOM-UHFFFAOYSA-N -1 0 400.250 3.182 50 30 HGEARM N#CCCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078735 526460457 /nfs/dbraw/zinc/46/04/57/526460457.db2.gz LQWORZICJLSZFZ-UHFFFAOYSA-N -1 0 412.877 3.326 50 30 HGEARM Nc1nc2n(n1)[C@H](c1ccc(C(=O)[O-])cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200603 527562802 /nfs/dbraw/zinc/56/28/02/527562802.db2.gz DPMHHHVATBCLGI-SJKOYZFVSA-N -1 0 407.455 3.036 50 30 HGEARM CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC(=O)[O-] ZINC000000882687 557110227 /nfs/dbraw/zinc/11/02/27/557110227.db2.gz ANJSHLYFUCCRAW-HXUWFJFHSA-N -1 0 419.433 3.282 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12 ZINC000001225951 557248889 /nfs/dbraw/zinc/24/88/89/557248889.db2.gz OYYIBICXDVRICQ-OLJONYEBSA-N -1 0 423.424 3.135 50 30 HGEARM CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Cl)ccc1OCC(=O)[O-] ZINC000005064981 557633467 /nfs/dbraw/zinc/63/34/67/557633467.db2.gz QCPBBABWAFSTCZ-IBGZPJMESA-N -1 0 416.886 3.323 50 30 HGEARM CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000004333567 558263557 /nfs/dbraw/zinc/26/35/57/558263557.db2.gz UGPJUWSGMBRQBQ-NHFXJNLRSA-N -1 0 408.454 3.039 50 30 HGEARM COc1cc(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1O ZINC000015018356 558702895 /nfs/dbraw/zinc/70/28/95/558702895.db2.gz BBWZHIUFYAAITN-UFWORHAWSA-N -1 0 413.235 3.429 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F ZINC000013692235 558855935 /nfs/dbraw/zinc/85/59/35/558855935.db2.gz QWNHNWUTMXQLFS-MRXNPFEDSA-N -1 0 411.414 3.469 50 30 HGEARM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100005576 559128542 /nfs/dbraw/zinc/12/85/42/559128542.db2.gz AHECAEPOBPMIEB-XIEYBQDHSA-N -1 0 418.482 3.408 50 30 HGEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC(=O)[O-] ZINC000005445800 560588196 /nfs/dbraw/zinc/58/81/96/560588196.db2.gz ZFSGCLNBYDDIPV-GHNGSUTGSA-N -1 0 415.829 3.245 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1O ZINC000001134373 560727237 /nfs/dbraw/zinc/72/72/37/560727237.db2.gz QOGCHUMQYGNRCQ-GXDHUFHOSA-N -1 0 412.829 3.449 50 30 HGEARM Cc1ccc(N=Cc2c([O-])[nH]c(=O)n(-c3ccc(F)cc3)c2=O)c(Br)c1 ZINC000101574236 560797379 /nfs/dbraw/zinc/79/73/79/560797379.db2.gz FGOATGUNWJWXAB-ZVBGSRNCSA-N -1 0 418.222 3.192 50 30 HGEARM COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC(=O)[O-] ZINC000102534064 560813667 /nfs/dbraw/zinc/81/36/67/560813667.db2.gz ZFSGCLNBYDDIPV-SELCWUDQSA-N -1 0 415.829 3.245 50 30 HGEARM O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1 ZINC000102595833 560817682 /nfs/dbraw/zinc/81/76/82/560817682.db2.gz GSTUUDFTKSUHNI-SELCWUDQSA-N -1 0 405.366 3.205 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1 ZINC000102800179 560828383 /nfs/dbraw/zinc/82/83/83/560828383.db2.gz ROKFBANSEJTBBA-MNWMYKRDSA-N -1 0 414.424 3.134 50 30 HGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC3CCCC3)C1=O)O2 ZINC000263586338 568879230 /nfs/dbraw/zinc/87/92/30/568879230.db2.gz STFUDVJGSFPAFS-LJJIPZOBSA-N -1 0 411.454 3.101 50 30 biogenic HGEARM C[C@@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccccc1Br ZINC000084001815 568932723 /nfs/dbraw/zinc/93/27/23/568932723.db2.gz JBPPQVBXCHSXPR-NEPJUHHUSA-N -1 0 406.298 3.069 50 30 HGEARM O=C([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)c1ccc(F)cc1 ZINC000084388128 568948504 /nfs/dbraw/zinc/94/85/04/568948504.db2.gz CFNJLMBHMWXTQF-UHFFFAOYSA-N -1 0 403.185 3.190 50 30 HGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000015822937 569005095 /nfs/dbraw/zinc/00/50/95/569005095.db2.gz IETQEOFMOAPAFW-QINSGFPZSA-N -1 0 410.401 3.456 50 30 HGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)n1 ZINC000006880276 569165331 /nfs/dbraw/zinc/16/53/31/569165331.db2.gz OLELUNDAVVUVGM-IAGOWNOFSA-N -1 0 400.456 3.043 50 30 HGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000252460517 569286678 /nfs/dbraw/zinc/28/66/78/569286678.db2.gz GBJYOXFTCRARRQ-UHFFFAOYSA-N -1 0 402.754 3.347 50 30 HGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008739961 571110161 /nfs/dbraw/zinc/11/01/61/571110161.db2.gz SGVZWLNOKIVUQJ-QGZVFWFLSA-N -1 0 408.366 3.146 50 30 HGEARM C=CCn1c2ccc([N-]S(=O)(=O)c3cc(OC)ccc3OC)cc2sc1=O ZINC000046017711 519262693 /nfs/dbraw/zinc/26/26/93/519262693.db2.gz GOBNPQKLQYSDJH-UHFFFAOYSA-N -1 0 406.485 3.067 50 30 HGEARM CCCCC(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000033010365 519915027 /nfs/dbraw/zinc/91/50/27/519915027.db2.gz MTORRAYCSFZCGC-UHFFFAOYSA-N -1 0 409.490 3.097 50 30 HGEARM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])c([O-])c1 ZINC000019900887 520497080 /nfs/dbraw/zinc/49/70/80/520497080.db2.gz YRJUDPQALUWAOP-SFHVURJKSA-N -1 0 400.431 3.468 50 30 HGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100512607 520894803 /nfs/dbraw/zinc/89/48/03/520894803.db2.gz GBJYOXFTCRARRQ-XDJHFCHBSA-N -1 0 402.754 3.347 50 30 HGEARM COc1ccc(C=NNc2nnc3c4cc(Br)ccc4nc-3[n-]2)c(O)c1 ZINC000027469956 523448896 /nfs/dbraw/zinc/44/88/96/523448896.db2.gz YOKOZWUDXFQRLK-UFWORHAWSA-N -1 0 413.235 3.429 50 30 HGEARM O=C1C(=O)N(CCO)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Br)cc1 ZINC000102801266 526952203 /nfs/dbraw/zinc/95/22/03/526952203.db2.gz SZRXURZGOKSLNG-IBOXJLQUSA-N -1 0 420.234 3.002 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12 ZINC000008454032 527140640 /nfs/dbraw/zinc/14/06/40/527140640.db2.gz JKBQJTPECWCSMQ-YPHDTHBOSA-N -1 0 423.424 3.135 50 30 HGEARM COc1cc2c(cc1/C=C1\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C1=O)OCO2 ZINC000001134839 557200612 /nfs/dbraw/zinc/20/06/12/557200612.db2.gz IVBVWPJGUXQPKD-OOBKBMGSSA-N -1 0 412.423 3.356 50 30 HGEARM COc1cc(/C=N/[O-])cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000002988016 557437139 /nfs/dbraw/zinc/43/71/39/557437139.db2.gz KOXBMNHXCXHWIV-RQZCQDPDSA-N -1 0 400.250 3.342 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2cccc(OCc3ccccc3Cl)c2)nc1O ZINC000007003290 557733380 /nfs/dbraw/zinc/73/33/80/557733380.db2.gz AVFQWMVQOVHLSM-CTJICSLTSA-N -1 0 417.874 3.315 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008817956 557809888 /nfs/dbraw/zinc/80/98/88/557809888.db2.gz SMHUKIXONSLMGZ-SFHVURJKSA-N -1 0 416.393 3.476 50 30 HGEARM Cc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(Br)c1 ZINC000009933829 557851716 /nfs/dbraw/zinc/85/17/16/557851716.db2.gz MFGQXHVFASIFHK-UWPAOYMWSA-N -1 0 418.222 3.498 50 30 HGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000019818564 558288895 /nfs/dbraw/zinc/28/88/95/558288895.db2.gz FIGGADXWTXYOOR-MRXNPFEDSA-N -1 0 416.227 3.112 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(F)c1 ZINC000019848744 558295089 /nfs/dbraw/zinc/29/50/89/558295089.db2.gz ANZQZOYNVBESFK-SFHVURJKSA-N -1 0 401.365 3.408 50 30 HGEARM C=CCOC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002572446 559279859 /nfs/dbraw/zinc/27/98/59/559279859.db2.gz LRBARFFNYOKIAX-HXUWFJFHSA-N -1 0 409.438 3.488 50 30 HGEARM CCCC(=O)c1c(O)c(C)c(O)c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c1O ZINC000100067988 560053002 /nfs/dbraw/zinc/05/30/02/560053002.db2.gz XRWVZSPWRNDJNS-UHFFFAOYSA-N -1 0 418.442 3.459 50 30 biogenic,in-vitro HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102496344 560812403 /nfs/dbraw/zinc/81/24/03/560812403.db2.gz KGQHIWYQRKGKIY-JBCNATCCSA-N -1 0 422.481 3.348 50 30 HGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000102723790 560821489 /nfs/dbraw/zinc/82/14/89/560821489.db2.gz LPQPSFXYPNQYAN-YDJIHCHBSA-N -1 0 409.438 3.290 50 30 HGEARM COc1cc(CC(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)cc(OC)c1OC ZINC000046928708 560879426 /nfs/dbraw/zinc/87/94/26/560879426.db2.gz SVAXPSRVHYZYJV-UHFFFAOYSA-N -1 0 405.881 3.315 50 30 HGEARM COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])c1 ZINC000019898762 568585418 /nfs/dbraw/zinc/58/54/18/568585418.db2.gz FCDOSIAEIJGSJX-HXUWFJFHSA-N -1 0 409.438 3.447 50 30 HGEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]1c1ccc(Br)cc1 ZINC000020113239 568589308 /nfs/dbraw/zinc/58/93/08/568589308.db2.gz YJGCWHSTNPAAEH-MRXNPFEDSA-N -1 0 410.264 3.379 50 30 biogenic HGEARM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)NC1=S ZINC000002976273 568614143 /nfs/dbraw/zinc/61/41/43/568614143.db2.gz JETQRYHDKQUPJD-UKTHLTGXSA-N -1 0 416.842 3.111 50 30 HGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000004739015 568964105 /nfs/dbraw/zinc/96/41/05/568964105.db2.gz RBRPVGRYLFOCLC-ATVHPVEESA-N -1 0 408.479 3.400 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O ZINC000012343698 568994571 /nfs/dbraw/zinc/99/45/71/568994571.db2.gz GSAVRXQYVUXVNR-LCYFTJDESA-N -1 0 401.762 3.156 50 30 HGEARM C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])SC1=S ZINC000013551635 569000300 /nfs/dbraw/zinc/00/03/00/569000300.db2.gz ZJHUTYADSVEGJU-BJMVGYQFSA-N -1 0 401.263 3.450 50 30 HGEARM C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)[O-])CC3)c(=O)oc2c1 ZINC000006624205 569075532 /nfs/dbraw/zinc/07/55/32/569075532.db2.gz IMDKFLADHPMVRR-UHFFFAOYSA-N -1 0 413.470 3.312 50 30 biogenic HGEARM CC(=NNc1nnc(SCC(=O)c2ccc3c(c2)OCO3)[nH]1)c1ccc(F)cc1 ZINC000253476407 569317770 /nfs/dbraw/zinc/31/77/70/569317770.db2.gz JKBUHEFQZHBNRE-UHFFFAOYSA-N -1 0 413.434 3.484 50 30 HGEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc3ccccc32)c1=O ZINC000013573814 569396697 /nfs/dbraw/zinc/39/66/97/569396697.db2.gz SGKJCTDQGRNOGD-NKFKGCMQSA-N -1 0 418.438 3.006 50 30 HGEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCC(=O)[O-] ZINC000019790189 569429822 /nfs/dbraw/zinc/42/98/22/569429822.db2.gz OJPALTAREOUDIJ-FQEVSTJZSA-N -1 0 409.438 3.447 50 30 HGEARM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000009845909 571288114 /nfs/dbraw/zinc/28/81/14/571288114.db2.gz CUNMYQQQZHBLIU-WOJGMQOQSA-N -1 0 423.425 3.481 50 30 HGEARM COCc1cc(C)nc(NN=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)c1C#N ZINC000032115778 522917540 /nfs/dbraw/zinc/91/75/40/522917540.db2.gz WCVPXDVLRYYWDQ-GXHLCREISA-N -1 0 420.223 3.230 50 30 HGEARM N#CCc1ccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000064665813 526484293 /nfs/dbraw/zinc/48/42/93/526484293.db2.gz PDLMFLHZVZHAST-UHFFFAOYSA-N -1 0 415.290 3.301 50 30 HGEARM CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Cl)ccc1OCC(=O)[O-] ZINC000005064978 557633460 /nfs/dbraw/zinc/63/34/60/557633460.db2.gz QCPBBABWAFSTCZ-LJQANCHMSA-N -1 0 416.886 3.323 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008837104 557811433 /nfs/dbraw/zinc/81/14/33/557811433.db2.gz RGYQADHAQHWTDU-IBGZPJMESA-N -1 0 424.409 3.346 50 30 HGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 ZINC000019818562 558288917 /nfs/dbraw/zinc/28/89/17/558288917.db2.gz FIGGADXWTXYOOR-INIZCTEOSA-N -1 0 416.227 3.112 50 30 HGEARM COc1ccc(NC(=S)N[N-]S(=O)(=O)c2ccc3ccccc3c2)c(OC)c1 ZINC000013545163 558537965 /nfs/dbraw/zinc/53/79/65/558537965.db2.gz OFLDBNGZEGQDBU-UHFFFAOYSA-N -1 0 417.512 3.448 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017138501 558823786 /nfs/dbraw/zinc/82/37/86/558823786.db2.gz NAXXROMCXCZDOO-GOSISDBHSA-N -1 0 410.382 3.038 50 30 HGEARM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000017162313 558824565 /nfs/dbraw/zinc/82/45/65/558824565.db2.gz GGINYBNUOGQGHJ-FQEVSTJZSA-N -1 0 409.438 3.447 50 30 HGEARM CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000095201970 559079405 /nfs/dbraw/zinc/07/94/05/559079405.db2.gz QYPDLTUSLNXUOZ-HXUWFJFHSA-N -1 0 411.458 3.281 50 30 HGEARM CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)[O-])nnc3c2CO1 ZINC000005244039 560550034 /nfs/dbraw/zinc/55/00/34/560550034.db2.gz LDSCSSXCDROUKR-UHFFFAOYSA-N -1 0 409.471 3.373 50 30 HGEARM O=C1C(=O)N(CCO)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000102613163 560818037 /nfs/dbraw/zinc/81/80/37/560818037.db2.gz YGODQFLQBCBLQE-IBOXJLQUSA-N -1 0 420.234 3.002 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102857860 560831111 /nfs/dbraw/zinc/83/11/11/560831111.db2.gz ONXBMEUONNWTBW-HVESIFNPSA-N -1 0 420.356 3.150 50 30 HGEARM CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)[O-])O1 ZINC000252394311 568751865 /nfs/dbraw/zinc/75/18/65/568751865.db2.gz GHPORMLBYXHFAV-MNWGYRPNSA-N -1 0 416.514 3.240 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O ZINC000001062127 568766534 /nfs/dbraw/zinc/76/65/34/568766534.db2.gz JBUCGVAQTAPMLB-ATVHPVEESA-N -1 0 424.428 3.451 50 30 HGEARM CSc1ncc(Br)c(C([O-])=C(C#N)c2nc3ccccc3n2C)n1 ZINC000001269083 568909452 /nfs/dbraw/zinc/90/94/52/568909452.db2.gz ABDDPFMXDQMJKH-VIFPVBQESA-N -1 0 402.277 3.338 50 30 HGEARM CCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3[O-])cc2)CC1 ZINC000004121218 568944787 /nfs/dbraw/zinc/94/47/87/568944787.db2.gz GTPZXCFXACFNPQ-HYARGMPZSA-N -1 0 412.446 3.118 50 30 HGEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)c2ccccc21 ZINC000004739256 568964249 /nfs/dbraw/zinc/96/42/49/568964249.db2.gz HINLIOXRQFVICR-GHRIWEEISA-N -1 0 415.474 3.114 50 30 HGEARM C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)NC1=S ZINC000015837242 569005074 /nfs/dbraw/zinc/00/50/74/569005074.db2.gz SMLCMYYWBNXQOC-GZTJUZNOSA-N -1 0 409.467 3.445 50 30 HGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1 ZINC000006412883 569046823 /nfs/dbraw/zinc/04/68/23/569046823.db2.gz HWESSESZYRLTLI-LJQANCHMSA-N -1 0 406.394 3.480 50 30 HGEARM COc1cc(/C=C2\Oc3cc(O[C@H](C)C(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000008790393 521968866 /nfs/dbraw/zinc/96/88/66/521968866.db2.gz FGRQNPJGWNVTSN-CRZGJZTJSA-N -1 0 400.383 3.181 50 30 biogenic HGEARM COc1ccc2[nH]c3c(nc([O-])n(N=C/C(C)=C\c4ccc5c(c4)OCO5)c3=O)c2c1 ZINC000253532936 525485371 /nfs/dbraw/zinc/48/53/71/525485371.db2.gz DYRPQLOATZOTCS-GQBBZVPYSA-N -1 0 418.409 3.258 50 30 HGEARM CSc1ncc(Br)c(C([O-])=C(C#N)c2nc3ccccc3n2C)n1 ZINC000001269084 526218996 /nfs/dbraw/zinc/21/89/96/526218996.db2.gz ABDDPFMXDQMJKH-SECBINFHSA-N -1 0 402.277 3.338 50 30 HGEARM CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1cccc(F)c1 ZINC000004681186 557580620 /nfs/dbraw/zinc/58/06/20/557580620.db2.gz BMZCKPBTQPTBLP-GTOLFZDISA-N -1 0 401.419 3.114 50 30 HGEARM Cn1c(=O)n(Cc2ccc(C(=O)[O-])cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21 ZINC000003815953 557634424 /nfs/dbraw/zinc/63/44/24/557634424.db2.gz FLTYDFYSVZBKOB-UHFFFAOYSA-N -1 0 424.456 3.041 50 30 in-vivo HGEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)ccc1O ZINC000006004792 557683900 /nfs/dbraw/zinc/68/39/00/557683900.db2.gz JFXBRJCAOPVEHR-KEBDBYFISA-N -1 0 416.459 3.230 50 30 HGEARM COCCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000004575304 558750882 /nfs/dbraw/zinc/75/08/82/558750882.db2.gz SCDLHVRKWPWPAP-WJACMBERSA-N -1 0 412.467 3.400 50 30 HGEARM CCOC(=O)[N-][C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097983116 559005007 /nfs/dbraw/zinc/00/50/07/559005007.db2.gz KLCFCRHNXMQHJP-BYPYZUCNSA-N -1 0 419.162 3.493 50 30 HGEARM CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1ccc(F)cc1 ZINC000004996586 559226064 /nfs/dbraw/zinc/22/60/64/559226064.db2.gz ROZUHIINDSYSIL-GTOLFZDISA-N -1 0 401.419 3.114 50 30 HGEARM COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000018127703 560779383 /nfs/dbraw/zinc/77/93/83/560779383.db2.gz MGOZDZNAWABJBG-GOSISDBHSA-N -1 0 415.829 3.402 50 30 HGEARM O=C([O-])COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196330 560782610 /nfs/dbraw/zinc/78/26/10/560782610.db2.gz IVDZIJNCZKDLAM-ZUOKHONESA-N -1 0 422.466 3.219 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102892793 560833053 /nfs/dbraw/zinc/83/30/53/560833053.db2.gz DOBBCLBTCNDVIV-YDJIHCHBSA-N -1 0 411.454 3.248 50 30 HGEARM COc1ccc(Nc2n[nH]c([N-]S(=O)(=O)c3ccc(OC)cc3C)c2C#N)cc1 ZINC000095944015 568662827 /nfs/dbraw/zinc/66/28/27/568662827.db2.gz FMWYVYVJLGTDIW-UHFFFAOYSA-N -1 0 413.459 3.151 50 30 HGEARM N#Cc1c(=O)[n-]c(SCCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 ZINC000001063898 568766009 /nfs/dbraw/zinc/76/60/09/568766009.db2.gz IPWYWIAFLWIFLE-UHFFFAOYSA-N -1 0 402.435 3.109 50 30 HGEARM C=CCc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000001135678 568773832 /nfs/dbraw/zinc/77/38/32/568773832.db2.gz CUADPOFOSPNYGA-UHFFFAOYSA-N -1 0 420.465 3.451 50 30 HGEARM COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217822476 568914538 /nfs/dbraw/zinc/91/45/38/568914538.db2.gz ABDVJRZXPHWFCE-OAHLLOKOSA-N -1 0 424.405 3.004 50 30 biogenic HGEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccccc1Br ZINC000084001813 568932773 /nfs/dbraw/zinc/93/27/73/568932773.db2.gz JBPPQVBXCHSXPR-RYUDHWBXSA-N -1 0 406.298 3.069 50 30 HGEARM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-])=C2 ZINC000084810971 568960580 /nfs/dbraw/zinc/96/05/80/568960580.db2.gz UDFWQFOAZLLWPF-UHFFFAOYSA-N -1 0 418.427 3.256 50 30 HGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)s1 ZINC000001746629 569051608 /nfs/dbraw/zinc/05/16/08/569051608.db2.gz WLTWIRNLTJEOAI-UHFFFAOYSA-N -1 0 413.484 3.025 50 30 HGEARM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1cc(C#N)c([N+](=O)[O-])cc1C ZINC000328594179 569415629 /nfs/dbraw/zinc/41/56/29/569415629.db2.gz WZMQDCARCJRNGQ-UHFFFAOYSA-N -1 0 404.404 3.192 50 30 HGEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008739381 571110184 /nfs/dbraw/zinc/11/01/84/571110184.db2.gz NJHYMKYXGZMOLA-QGZVFWFLSA-N -1 0 410.382 3.376 50 30 HGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(OC)c(OC)c2)O3)CC1 ZINC000020624785 521686949 /nfs/dbraw/zinc/68/69/49/521686949.db2.gz YRAFPJKURKLCAK-HMAPJEAMSA-N -1 0 424.497 3.163 50 30 HGEARM CC(=O)[N-]S(=O)(=O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1 ZINC000008816236 557809920 /nfs/dbraw/zinc/80/99/20/557809920.db2.gz HMFVXNDNYORSOR-UHFFFAOYSA-N -1 0 411.783 3.193 50 30 HGEARM CC(C)(O)c1coc(S(=O)([O-])=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1 ZINC000034025113 558772716 /nfs/dbraw/zinc/77/27/16/558772716.db2.gz HUUSXLKCTQDPGL-UHFFFAOYSA-N -1 0 404.488 3.199 50 30 in-vitro HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F ZINC000013692236 558855913 /nfs/dbraw/zinc/85/59/13/558855913.db2.gz QWNHNWUTMXQLFS-INIZCTEOSA-N -1 0 411.414 3.469 50 30 HGEARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000100296414 559133822 /nfs/dbraw/zinc/13/38/22/559133822.db2.gz XYLRUZBDECRYJA-VAWYXSNFSA-N -1 0 410.455 3.095 50 30 HGEARM CC(=O)C(C(=O)Nc1cccc([N+](=O)[O-])c1)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000100722017 559138469 /nfs/dbraw/zinc/13/84/69/559138469.db2.gz SICCJFMGOJPSCI-HNNXBMFYSA-N -1 0 412.785 3.311 50 30 HGEARM O=C([O-])COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196333 560782539 /nfs/dbraw/zinc/78/25/39/560782539.db2.gz IVDZIJNCZKDLAM-RNODOKPDSA-N -1 0 422.466 3.219 50 30 HGEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102511600 560815148 /nfs/dbraw/zinc/81/51/48/560815148.db2.gz FJLPHTHWSPZEAK-GHNGSUTGSA-N -1 0 410.382 3.225 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)cc1 ZINC000102723176 560821495 /nfs/dbraw/zinc/82/14/95/560821495.db2.gz ZWQFEMCEHIBESS-GHNGSUTGSA-N -1 0 405.385 3.251 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102876117 560831636 /nfs/dbraw/zinc/83/16/36/560831636.db2.gz SUSRSHAJKAULCF-SELCWUDQSA-N -1 0 417.845 3.122 50 30 HGEARM CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 ZINC000024833102 568469869 /nfs/dbraw/zinc/46/98/69/568469869.db2.gz FGNWOEOCULBDEQ-UHFFFAOYSA-N -1 0 412.496 3.229 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O ZINC000002981805 568833968 /nfs/dbraw/zinc/83/39/68/568833968.db2.gz KKHPICHMMPQAPK-RVDMUPIBSA-N -1 0 410.401 3.325 50 30 HGEARM Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000004065327 568937527 /nfs/dbraw/zinc/93/75/27/568937527.db2.gz IRCUSTMFXFMICZ-LPYMAVHISA-N -1 0 411.483 3.413 50 30 HGEARM CCOc1ccc(CC(=O)C2=C(NCCC(=O)[O-])CC(C)(C)CC2=O)cc1OCC ZINC000001423595 568938702 /nfs/dbraw/zinc/93/87/02/568938702.db2.gz LYGHHSBQDIOZKZ-UHFFFAOYSA-N -1 0 417.502 3.303 50 30 HGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000009311383 568986159 /nfs/dbraw/zinc/98/61/59/568986159.db2.gz NJENYOLMWBMKGT-QINSGFPZSA-N -1 0 424.453 3.068 50 30 HGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000014011103 569001253 /nfs/dbraw/zinc/00/12/53/569001253.db2.gz ATWQYKBEHOUCDZ-ATVHPVEESA-N -1 0 424.840 3.417 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O ZINC000004550914 569255461 /nfs/dbraw/zinc/25/54/61/569255461.db2.gz VEQNQECLJPDIMC-XFXZXTDPSA-N -1 0 401.762 3.156 50 30 HGEARM C=CCCOc1cccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[n-]2)c1 ZINC000034765836 518709725 /nfs/dbraw/zinc/70/97/25/518709725.db2.gz VUFLSPATVDPGOX-UHFFFAOYSA-N -1 0 404.470 3.448 50 30 HGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(OC)ccc2OC)O3)CC1 ZINC000020624295 521687138 /nfs/dbraw/zinc/68/71/38/521687138.db2.gz KWEDCTNZLJFQDZ-HMAPJEAMSA-N -1 0 424.497 3.163 50 30 HGEARM CN1CCN(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)CC1 ZINC000020567726 523866616 /nfs/dbraw/zinc/86/66/16/523866616.db2.gz RSUPKLICGZCQHS-HZHRSRAPSA-N -1 0 418.526 3.436 50 30 HGEARM COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3CN3CCOCC3)C1=O)cn2C ZINC000020648018 525598625 /nfs/dbraw/zinc/59/86/25/525598625.db2.gz UFCVZPCLWDUVFE-SSDVNMTOSA-N -1 0 420.465 3.341 50 30 HGEARM COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c1OC ZINC000020588522 525765419 /nfs/dbraw/zinc/76/54/19/525765419.db2.gz WJWNIXXFVRYMRJ-MOSHPQCFSA-N -1 0 424.497 3.081 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000032609559 526271812 /nfs/dbraw/zinc/27/18/12/526271812.db2.gz GEGDQLBCFSWYMU-OAHLLOKOSA-N -1 0 408.395 3.229 50 30 HGEARM N#CCCN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000045967812 526460585 /nfs/dbraw/zinc/46/05/85/526460585.db2.gz UHCPBZOQWANDKW-UHFFFAOYSA-N -1 0 412.877 3.326 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12 ZINC000001225952 527138978 /nfs/dbraw/zinc/13/89/78/527138978.db2.gz OYYIBICXDVRICQ-LMGFAJPXSA-N -1 0 423.424 3.135 50 30 HGEARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccccc1Br ZINC000001100974 557179154 /nfs/dbraw/zinc/17/91/54/557179154.db2.gz OYLCIXQPCHSBFV-NJDFMEINSA-N -1 0 402.273 3.216 50 30 HGEARM C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc([O-])c(CC)c1=O ZINC000013635395 558653454 /nfs/dbraw/zinc/65/34/54/558653454.db2.gz QZDDNPXQLRSTSX-UHFFFAOYSA-N -1 0 402.501 3.038 50 30 HGEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000004711357 558916813 /nfs/dbraw/zinc/91/68/13/558916813.db2.gz QAOHBXLWEKEMDO-WOJGMQOQSA-N -1 0 403.438 3.245 50 30 HGEARM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100149718 559164632 /nfs/dbraw/zinc/16/46/32/559164632.db2.gz XYZZFFCPYGOMIO-ULJHMMPZSA-N -1 0 404.455 3.100 50 30 HGEARM Cc1ccc(C(=O)[N-]S(=O)(=O)c2cc([N+](=O)[O-])c(N)cc2Br)s1 ZINC000078989364 560540895 /nfs/dbraw/zinc/54/08/95/560540895.db2.gz MYRNNMLTEJZTSM-UHFFFAOYSA-N -1 0 420.266 3.003 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O ZINC000001130861 560727232 /nfs/dbraw/zinc/72/72/32/560727232.db2.gz NBDOVDDOBRILLE-CXUHLZMHSA-N -1 0 412.829 3.449 50 30 HGEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3C(=O)[O-])OCO4)cc1OC ZINC000018199216 560783736 /nfs/dbraw/zinc/78/37/36/560783736.db2.gz JLXFRZQWQQTMLF-QKVFXAPYSA-N -1 0 423.421 3.427 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102528729 560816513 /nfs/dbraw/zinc/81/65/13/560816513.db2.gz VBGSMGRSHDUPEQ-UYTDBDHRSA-N -1 0 422.422 3.381 50 30 HGEARM COc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102804567 560826971 /nfs/dbraw/zinc/82/69/71/560826971.db2.gz XZRASKOXVGHHDN-GHNGSUTGSA-N -1 0 410.382 3.220 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102931051 560835444 /nfs/dbraw/zinc/83/54/44/560835444.db2.gz JXPWQSWMYHNBHF-GHNGSUTGSA-N -1 0 401.846 3.417 50 30 HGEARM CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]1c1ccc(Br)cc1 ZINC000020113241 568589188 /nfs/dbraw/zinc/58/91/88/568589188.db2.gz YJGCWHSTNPAAEH-INIZCTEOSA-N -1 0 410.264 3.379 50 30 biogenic HGEARM N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCCC2)c(F)c1 ZINC000095466317 568624054 /nfs/dbraw/zinc/62/40/54/568624054.db2.gz JKUDLQAUTGDMCT-UHFFFAOYSA-N -1 0 407.854 3.388 50 30 HGEARM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)s2)on1 ZINC000020994839 568656526 /nfs/dbraw/zinc/65/65/26/568656526.db2.gz JQZAYBRGAJYQLC-UHFFFAOYSA-N -1 0 403.441 3.252 50 30 HGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)n1 ZINC000000959201 568758316 /nfs/dbraw/zinc/75/83/16/568758316.db2.gz VLHBGLBYGRCKJI-UHFFFAOYSA-N -1 0 407.455 3.018 50 30 HGEARM COc1cc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000019137983 568852570 /nfs/dbraw/zinc/85/25/70/568852570.db2.gz WBIDKMZMCOQEQV-QGZVFWFLSA-N -1 0 423.450 3.344 50 30 HGEARM C=CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000004703309 568964096 /nfs/dbraw/zinc/96/40/96/568964096.db2.gz HBRCRHPHNKJEDR-LICLKQGHSA-N -1 0 415.405 3.222 50 30 HGEARM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000004742281 568964238 /nfs/dbraw/zinc/96/42/38/568964238.db2.gz GQAVPYCPIQLLDS-WJDWOHSUSA-N -1 0 412.442 3.230 50 30 HGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O ZINC000014011172 569001112 /nfs/dbraw/zinc/00/11/12/569001112.db2.gz KKHPICHMMPQAPK-PTNGSMBKSA-N -1 0 410.401 3.325 50 30 HGEARM C=CCc1cc(/C=C2\NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000014009941 569001151 /nfs/dbraw/zinc/00/11/51/569001151.db2.gz MBFCQAVPSVWVMM-ODLFYWEKSA-N -1 0 403.438 3.445 50 30 HGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O ZINC000014011077 569001270 /nfs/dbraw/zinc/00/12/70/569001270.db2.gz ALZQDDSTBHOLSN-PDGQHHTCSA-N -1 0 406.438 3.494 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc(OCC)c1O ZINC000001174621 569006430 /nfs/dbraw/zinc/00/64/30/569006430.db2.gz GZIJZCXGVKWHJU-SFQUDFHCSA-N -1 0 406.438 3.494 50 30 HGEARM N#Cc1ccc(OCC(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)cc1 ZINC000006147115 569014599 /nfs/dbraw/zinc/01/45/99/569014599.db2.gz VGKOUKTXYCPKHI-UHFFFAOYSA-N -1 0 413.480 3.438 50 30 HGEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C1=O)CCC2 ZINC000015930175 569022793 /nfs/dbraw/zinc/02/27/93/569022793.db2.gz NKBVEHZOEWDLIR-ZROIWOOFSA-N -1 0 412.858 3.341 50 30 HGEARM C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000248190539 569057702 /nfs/dbraw/zinc/05/77/02/569057702.db2.gz KNHAGVYCOPWNHY-XZLOLGPPSA-N -1 0 404.260 3.155 50 30 HGEARM C=C[C@H](CC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC)c1ccccc1 ZINC000253425005 569368051 /nfs/dbraw/zinc/36/80/51/569368051.db2.gz NLYGALAWJFZGHZ-CQSZACIVSA-N -1 0 403.460 3.191 50 30 HGEARM CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@@H]2C(=O)[O-])n1 ZINC000008382728 569389704 /nfs/dbraw/zinc/38/97/04/569389704.db2.gz FRENKWFXKSTOMI-GFCCVEGCSA-N -1 0 415.437 3.437 50 30 HGEARM N#Cc1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)CCC2 ZINC000005522264 132306562 /nfs/dbraw/zinc/30/65/62/132306562.db2.gz ILFBOEKFDMFCQL-ZROIWOOFSA-N -1 0 412.858 3.341 50 30 HGEARM CC(=O)c1ccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000040129683 518392244 /nfs/dbraw/zinc/39/22/44/518392244.db2.gz HTHSBKGYKQQYFP-UHFFFAOYSA-N -1 0 412.261 3.376 50 30 HGEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000040129820 525987182 /nfs/dbraw/zinc/98/71/82/525987182.db2.gz CQMCJOAULGHOBW-UHFFFAOYSA-N -1 0 423.288 3.336 50 30 HGEARM CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000001048150 557157919 /nfs/dbraw/zinc/15/79/19/557157919.db2.gz HBJFQKSAGHCESC-ZVBGSRNCSA-N -1 0 406.225 3.468 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12 ZINC000001225954 557248844 /nfs/dbraw/zinc/24/88/44/557248844.db2.gz OYYIBICXDVRICQ-UBFBPUDLSA-N -1 0 423.424 3.135 50 30 HGEARM Cc1cc(C)nc(N=C2NC(=O)C[C@@H](C(=O)[O-])N2c2cccc(C(F)(F)F)c2)n1 ZINC000001872442 557293639 /nfs/dbraw/zinc/29/36/39/557293639.db2.gz JOKLUINWQXDZLH-ZDUSSCGKSA-N -1 0 407.352 3.420 50 30 HGEARM O=C([O-])C(CC(=O)c1ccc(Cl)cc1)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013136827 558521248 /nfs/dbraw/zinc/52/12/48/558521248.db2.gz QXLXMMFVSQRUMS-CPNJWEJPSA-N -1 0 406.738 3.282 50 30 HGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)NC1=O ZINC000013940950 558604474 /nfs/dbraw/zinc/60/44/74/558604474.db2.gz WOOHUIMYZJQQAT-NACCWKTGSA-N -1 0 422.260 3.105 50 30 HGEARM COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000017091754 558820216 /nfs/dbraw/zinc/82/02/16/558820216.db2.gz JQLBGVWYKUPQEY-DJKKODMXSA-N -1 0 419.286 3.419 50 30 HGEARM CCOC(=O)[N-][C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097983115 559005065 /nfs/dbraw/zinc/00/50/65/559005065.db2.gz KLCFCRHNXMQHJP-SCSAIBSYSA-N -1 0 419.162 3.493 50 30 HGEARM CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1cccc(F)c1 ZINC000100263426 559190846 /nfs/dbraw/zinc/19/08/46/559190846.db2.gz NLIYBXDOWDRGDX-GYKMOOBXSA-N -1 0 401.419 3.114 50 30 HGEARM CCN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000005471677 560593251 /nfs/dbraw/zinc/59/32/51/560593251.db2.gz HLZMIUUSXSJTPR-INIZCTEOSA-N -1 0 415.446 3.186 50 30 HGEARM CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)C(C)C)nn2c1=O ZINC000101878700 560804232 /nfs/dbraw/zinc/80/42/32/560804232.db2.gz GLGHNJKTKPFGRA-UHFFFAOYSA-N -1 0 406.490 3.130 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(O)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102720821 560821416 /nfs/dbraw/zinc/82/14/16/560821416.db2.gz FXUGQGUQKAJTBL-GROYHEBESA-N -1 0 407.813 3.462 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102857856 560831185 /nfs/dbraw/zinc/83/11/85/560831185.db2.gz ONXBMEUONNWTBW-GROYHEBESA-N -1 0 420.356 3.150 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102892791 560833102 /nfs/dbraw/zinc/83/31/02/560833102.db2.gz DOBBCLBTCNDVIV-NHFXJNLRSA-N -1 0 411.454 3.248 50 30 HGEARM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104205254 560849778 /nfs/dbraw/zinc/84/97/78/560849778.db2.gz UUAQEXGIPBESGC-HVESIFNPSA-N -1 0 407.451 3.481 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1O ZINC000002979026 568832909 /nfs/dbraw/zinc/83/29/09/568832909.db2.gz MLPZPBUJQHUYST-LICLKQGHSA-N -1 0 410.401 3.325 50 30 HGEARM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2nncs2)ccc1O ZINC000001767206 569052186 /nfs/dbraw/zinc/05/21/86/569052186.db2.gz HIRGXXPHWJUVDY-AWEZNQCLSA-N -1 0 415.452 3.097 50 30 HGEARM Cc1cnn(-c2ccc(S(=O)(=O)[N-]c3nnc(-c4cccc(C#N)c4)o3)cc2F)c1 ZINC000170617425 569248070 /nfs/dbraw/zinc/24/80/70/569248070.db2.gz SBUYLIRPELXDAA-UHFFFAOYSA-N -1 0 424.417 3.042 50 30 HGEARM C=CCNC(=S)N=NCc1cc(Br)c([O-])c(Br)c1O ZINC000252477242 569288328 /nfs/dbraw/zinc/28/83/28/569288328.db2.gz KOHGSMNUTHTLTN-UHFFFAOYSA-N -1 0 409.103 3.018 50 30 HGEARM COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000009185754 571234932 /nfs/dbraw/zinc/23/49/32/571234932.db2.gz NHEYQZXOONZWFR-GOSISDBHSA-N -1 0 410.382 3.376 50 30 HGEARM CC(=O)Nc1cc(C(=O)[N-]S(=O)(=O)c2ccc(F)c3ncccc23)ccc1F ZINC000060242220 519703190 /nfs/dbraw/zinc/70/31/90/519703190.db2.gz MFDXPMCRBRLLTP-UHFFFAOYSA-N -1 0 405.382 3.165 50 30 HGEARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000034854743 521946864 /nfs/dbraw/zinc/94/68/64/521946864.db2.gz MEXRQFSQIRGVSY-JYRVWZFOSA-N -1 0 418.236 3.366 50 30 HGEARM COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC(=O)[O-] ZINC000008443665 522311027 /nfs/dbraw/zinc/31/10/27/522311027.db2.gz JHBXTQWPGLMQRU-UHFFFAOYSA-N -1 0 417.211 3.384 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12 ZINC000001225953 557248854 /nfs/dbraw/zinc/24/88/54/557248854.db2.gz OYYIBICXDVRICQ-YPHDTHBOSA-N -1 0 423.424 3.135 50 30 HGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)NC1=O ZINC000016115199 558772469 /nfs/dbraw/zinc/77/24/69/558772469.db2.gz VVANUFHZPOBCDZ-CTJICSLTSA-N -1 0 417.874 3.315 50 30 HGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3cccc(Cl)c3)cc2)NC1=O ZINC000016115227 558772535 /nfs/dbraw/zinc/77/25/35/558772535.db2.gz ZGWPWPYPZQJVAH-PPAWOMOGSA-N -1 0 417.874 3.315 50 30 HGEARM COc1cnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)nc1 ZINC000004785665 559063770 /nfs/dbraw/zinc/06/37/70/559063770.db2.gz YRAOMTOMTPRPNO-CIAFOILYSA-N -1 0 411.487 3.103 50 30 HGEARM COc1ccc(S(=O)(=O)[N-]c2sc3c(c2C#N)CCCC3)cc1NC(C)=O ZINC000011615624 559114743 /nfs/dbraw/zinc/11/47/43/559114743.db2.gz NJQPTVHEQKETJY-UHFFFAOYSA-N -1 0 405.501 3.266 50 30 HGEARM CC(=O)C(C(=O)Nc1cccc([N+](=O)[O-])c1)=C1C(=O)c2ccccc2C([O-])=C1Cl ZINC000100722015 559138288 /nfs/dbraw/zinc/13/82/88/559138288.db2.gz SICCJFMGOJPSCI-OAHLLOKOSA-N -1 0 412.785 3.311 50 30 HGEARM COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000005238244 560548626 /nfs/dbraw/zinc/54/86/26/560548626.db2.gz IOLGCJXEJYGFRO-ZDUSSCGKSA-N -1 0 406.467 3.436 50 30 HGEARM Cc1ccc(-c2nc(SCC(=O)OCCc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000005238327 560548769 /nfs/dbraw/zinc/54/87/69/560548769.db2.gz QKKHGKKMXMBQKC-UHFFFAOYSA-N -1 0 405.479 3.495 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O ZINC000001214671 560727827 /nfs/dbraw/zinc/72/78/27/560727827.db2.gz FWOAPPQDVSDLSL-WOJGMQOQSA-N -1 0 406.438 3.413 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)cc1 ZINC000102723181 560821606 /nfs/dbraw/zinc/82/16/06/560821606.db2.gz ZWQFEMCEHIBESS-SELCWUDQSA-N -1 0 405.385 3.251 50 30 HGEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1Br ZINC000048461749 568443039 /nfs/dbraw/zinc/44/30/39/568443039.db2.gz PNUSRBAELHWSMY-UHFFFAOYSA-N -1 0 416.224 3.053 50 30 HGEARM COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC(=O)[O-] ZINC000019904638 568585458 /nfs/dbraw/zinc/58/54/58/568585458.db2.gz VOYFRXGXZLYACA-SFHVURJKSA-N -1 0 415.829 3.402 50 30 HGEARM COC(=O)c1cccc2[nH]c([N-]S(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)nc21 ZINC000095455172 568616641 /nfs/dbraw/zinc/61/66/41/568616641.db2.gz NDLPQHHXNZQZSG-UHFFFAOYSA-N -1 0 424.360 3.041 50 30 HGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)O3)CC1 ZINC000020517758 568624073 /nfs/dbraw/zinc/62/40/73/568624073.db2.gz VTHREVSKWPCIHI-MOSHPQCFSA-N -1 0 409.442 3.054 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1OC)O2 ZINC000020517735 568624112 /nfs/dbraw/zinc/62/41/12/568624112.db2.gz YRUXXRRBDJWRNH-STZFKDTASA-N -1 0 413.470 3.112 50 30 HGEARM CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C#N)s1 ZINC000095466318 568624136 /nfs/dbraw/zinc/62/41/36/568624136.db2.gz AYNRHKBJSOYCHK-UHFFFAOYSA-N -1 0 409.508 3.264 50 30 HGEARM Cc1[nH]c2ccccc2c1CCNC(=O)[N-]S(=O)(=O)Oc1ccc(Cl)cc1 ZINC000003622355 568864436 /nfs/dbraw/zinc/86/44/36/568864436.db2.gz DQZRHCWIOBFNOX-UHFFFAOYSA-N -1 0 407.879 3.500 50 30 HGEARM C[C@H](Oc1cccc(C#N)c1)C(=O)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000084001685 568932764 /nfs/dbraw/zinc/93/27/64/568932764.db2.gz KKZXATLJGCXNBG-VIFPVBQESA-N -1 0 415.290 3.495 50 30 HGEARM O=C([O-])c1ccccc1NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O ZINC000004189711 568950298 /nfs/dbraw/zinc/95/02/98/568950298.db2.gz JRIKZKUKMTWSSJ-UHFFFAOYSA-N -1 0 410.389 3.489 50 30 HGEARM Cc1ccc2[nH]c3c(nc([O-])n(/N=C/c4cc(Br)ccc4O)c3=O)c2c1 ZINC000009066599 571218075 /nfs/dbraw/zinc/21/80/75/571218075.db2.gz SSGLVKCEYDSQGG-DNTJNYDQSA-N -1 0 413.231 3.242 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1cccs1 ZINC000009763855 571284754 /nfs/dbraw/zinc/28/47/54/571284754.db2.gz HVJOXZCDPKOBRJ-CYBMUJFWSA-N -1 0 414.424 3.291 50 30 HGEARM C=CCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(OC)c3)cc2)[n-]c1=O ZINC000034763231 518887067 /nfs/dbraw/zinc/88/70/67/518887067.db2.gz YLHQGAZSLJBDHK-UHFFFAOYSA-N -1 0 420.469 3.067 50 30 HGEARM CC(C)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1 ZINC000022468322 519834314 /nfs/dbraw/zinc/83/43/14/519834314.db2.gz KZFYMSZUSBJLBE-HAHDFKILSA-N -1 0 422.525 3.242 50 30 HGEARM CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000019904248 521264973 /nfs/dbraw/zinc/26/49/73/521264973.db2.gz HDINGZPJCSASGF-FQEVSTJZSA-N -1 0 409.438 3.447 50 30 HGEARM COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)cc(Br)c1O ZINC000027528225 521989775 /nfs/dbraw/zinc/98/97/75/521989775.db2.gz PBPXXWRCYYKQTP-QGMBQPNBSA-N -1 0 424.276 3.182 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000032609560 526271469 /nfs/dbraw/zinc/27/14/69/526271469.db2.gz GEGDQLBCFSWYMU-HNNXBMFYSA-N -1 0 408.395 3.229 50 30 HGEARM O=C(CCS(=O)(=O)C1CCCC1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000048409301 527164022 /nfs/dbraw/zinc/16/40/22/527164022.db2.gz OCCNLTNDCCYFQD-UHFFFAOYSA-N -1 0 414.332 3.386 50 30 HGEARM O=C([N-]CCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944592 527678915 /nfs/dbraw/zinc/67/89/15/527678915.db2.gz JBKKGGSMAUQQQN-UHFFFAOYSA-N -1 0 421.153 3.224 50 30 HGEARM CCOC(=O)c1sc([N-]N=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C ZINC000000939207 557121081 /nfs/dbraw/zinc/12/10/81/557121081.db2.gz WSQNZMIETXTQGZ-UHFFFAOYSA-N -1 0 408.476 3.136 50 30 HGEARM CCc1c(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccccc2OC)[n-]c1=O ZINC000001877164 557293618 /nfs/dbraw/zinc/29/36/18/557293618.db2.gz DCBCSIIRMLALKL-UHFFFAOYSA-N -1 0 405.458 3.179 50 30 HGEARM CCOC(=O)COc1ccccc1C=NNc1nnc2c3cccc(C)c3nc-2[n-]1 ZINC000004474877 557557191 /nfs/dbraw/zinc/55/71/91/557557191.db2.gz XLAFEYMAEWJBDN-SSDVNMTOSA-N -1 0 404.430 3.202 50 30 HGEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000006156907 557692080 /nfs/dbraw/zinc/69/20/80/557692080.db2.gz MCVOUYZQTUNKFM-HXUWFJFHSA-N -1 0 408.479 3.108 50 30 HGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002945112 557773586 /nfs/dbraw/zinc/77/35/86/557773586.db2.gz PGHKKSGAPXXZGE-LFIBNONCSA-N -1 0 410.813 3.027 50 30 HGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009044767 557820363 /nfs/dbraw/zinc/82/03/63/557820363.db2.gz ZCZVZSWKEHAHCH-CQSZACIVSA-N -1 0 412.383 3.131 50 30 HGEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012403886 558397821 /nfs/dbraw/zinc/39/78/21/558397821.db2.gz GBJYOXFTCRARRQ-CYVLTUHYSA-N -1 0 402.754 3.347 50 30 HGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000017162317 558824553 /nfs/dbraw/zinc/82/45/53/558824553.db2.gz GGINYBNUOGQGHJ-HXUWFJFHSA-N -1 0 409.438 3.447 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)Nc3cc(NC(C)=O)ccc3OC)cc2[n-]c1=S ZINC000011657761 559123043 /nfs/dbraw/zinc/12/30/43/559123043.db2.gz RCEBLLSLIWXQLE-UHFFFAOYSA-N -1 0 424.482 3.464 50 30 HGEARM COCc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c1C#N ZINC000004932002 559209777 /nfs/dbraw/zinc/20/97/77/559209777.db2.gz FZWLJZRGUUAZNW-UHFFFAOYSA-N -1 0 405.863 3.491 50 30 HGEARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)c1 ZINC000018206964 560784387 /nfs/dbraw/zinc/78/43/87/560784387.db2.gz SVKJXQICIMWACL-WJDWOHSUSA-N -1 0 406.467 3.386 50 30 HGEARM C/C(=N\c1cnn(Cc2ccc(Cl)cc2Cl)c1)c1c([O-])[nH]c(=O)sc1=O ZINC000101406653 560794385 /nfs/dbraw/zinc/79/43/85/560794385.db2.gz MKRXTZMCAOYZSQ-DNTJNYDQSA-N -1 0 411.270 3.195 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000102803364 560826461 /nfs/dbraw/zinc/82/64/61/560826461.db2.gz VLTNUEMAOSBZGV-GROYHEBESA-N -1 0 409.354 3.419 50 30 HGEARM COc1ccc(OC)c([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102804092 560826817 /nfs/dbraw/zinc/82/68/17/560826817.db2.gz BOTBAQIKONVZRY-GHNGSUTGSA-N -1 0 410.382 3.220 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102874132 560830451 /nfs/dbraw/zinc/83/04/51/560830451.db2.gz HVWGOVTXOIIIMD-GHNGSUTGSA-N -1 0 401.846 3.417 50 30 HGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1 ZINC000102861901 560832115 /nfs/dbraw/zinc/83/21/15/560832115.db2.gz GNQJTVDDIHOWMM-WOOAAIBNSA-N -1 0 406.394 3.324 50 30 HGEARM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)NC1=S ZINC000003764517 568963230 /nfs/dbraw/zinc/96/32/30/568963230.db2.gz OTUIDYRFQNZEGZ-UKTHLTGXSA-N -1 0 416.842 3.111 50 30 HGEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)[C@H](C)OC[C@@H]1CCCCO1 ZINC000064099673 569043813 /nfs/dbraw/zinc/04/38/13/569043813.db2.gz LLJQYNCVNRFSAI-JSGCOSHPSA-N -1 0 420.325 3.377 50 30 HGEARM N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000006926916 569183604 /nfs/dbraw/zinc/18/36/04/569183604.db2.gz PAMGWNDNIIIPEC-RQZCQDPDSA-N -1 0 410.476 3.423 50 30 HGEARM CC(=NN1CCN(C)CC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000017179641 569276388 /nfs/dbraw/zinc/27/63/88/569276388.db2.gz CASYXUZORWMMAM-FOKLQQMPSA-N -1 0 424.452 3.178 50 30 HGEARM O=C([O-])[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C(=Nc2ccc(F)cc2)S1 ZINC000252639566 569317685 /nfs/dbraw/zinc/31/76/85/569317685.db2.gz YLXRXBASOYSAAM-MRXNPFEDSA-N -1 0 402.403 3.161 50 30 HGEARM N#Cc1ccccc1COc1ccccc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000009310534 571247208 /nfs/dbraw/zinc/24/72/08/571247208.db2.gz DZQKMKRHXKCYAB-RQZCQDPDSA-N -1 0 410.476 3.423 50 30 HGEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034766154 519009297 /nfs/dbraw/zinc/00/92/97/519009297.db2.gz BHIIEBCVYSMWLQ-UHFFFAOYSA-N -1 0 420.469 3.067 50 30 HGEARM CC(=O)N(c1cccc(C(=O)[O-])c1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000027548862 519472957 /nfs/dbraw/zinc/47/29/57/519472957.db2.gz BMZVYHDLWPIAIU-UHFFFAOYSA-N -1 0 404.422 3.124 50 30 HGEARM COCc1cc(C)nc(NN=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])c1C#N ZINC000027519359 522916834 /nfs/dbraw/zinc/91/68/34/522916834.db2.gz KHBUCBCVYDUQDP-FBCYGCLPSA-N -1 0 420.223 3.230 50 30 HGEARM CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N\c1cccc(F)c1 ZINC000013423902 523700515 /nfs/dbraw/zinc/70/05/15/523700515.db2.gz NLIYBXDOWDRGDX-RHNCAKJLSA-N -1 0 401.419 3.114 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1ccc(OC)cc1)O2 ZINC000033350092 523718328 /nfs/dbraw/zinc/71/83/28/523718328.db2.gz UCXCNNANUKURQG-KGENOOAVSA-N -1 0 413.470 3.112 50 30 HGEARM COc1ccc(OC)c(/C=C2/Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c1 ZINC000037857534 524800162 /nfs/dbraw/zinc/80/01/62/524800162.db2.gz LPBSNZHXWQAZJX-FYJGNVAPSA-N -1 0 424.497 3.081 50 30 HGEARM Cn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(C)CC3)C2=O)c2ccccc21 ZINC000020646557 527145322 /nfs/dbraw/zinc/14/53/22/527145322.db2.gz LYUCJLQDQUXVMJ-LPYMAVHISA-N -1 0 403.482 3.248 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001155424 557213550 /nfs/dbraw/zinc/21/35/50/557213550.db2.gz IIBWHQNCPUPLJW-GOSISDBHSA-N -1 0 416.393 3.476 50 30 HGEARM Cc1ccc2[nH]c3nc([N-]N=C4c5cc(Br)ccc5NC4=O)nnc3c2c1 ZINC000008935060 557815767 /nfs/dbraw/zinc/81/57/67/557815767.db2.gz RWKLREIYWYHUBO-UHFFFAOYSA-N -1 0 422.246 3.345 50 30 HGEARM Cc1cc(Br)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000009323901 557837052 /nfs/dbraw/zinc/83/70/52/557837052.db2.gz VVGNWNSOHBIJME-SCDDIDHTSA-N -1 0 418.222 3.498 50 30 HGEARM C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000072191569 558563273 /nfs/dbraw/zinc/56/32/73/558563273.db2.gz SJUJGSPUZFUTOI-UHFFFAOYSA-N -1 0 408.483 3.484 50 30 HGEARM CN1c2ccc(Br)cc2C(=N[N-]c2nncc(-c3ccccc3)n2)C1=O ZINC000004481869 558602825 /nfs/dbraw/zinc/60/28/25/558602825.db2.gz ZVNPSXAGXVURGG-JWGURIENSA-N -1 0 409.247 3.094 50 30 HGEARM COc1cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc(Br)c1O ZINC000015016129 558701863 /nfs/dbraw/zinc/70/18/63/558701863.db2.gz YZHPJGQCBADWHK-UFWORHAWSA-N -1 0 413.235 3.429 50 30 HGEARM CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000017028065 558812171 /nfs/dbraw/zinc/81/21/71/558812171.db2.gz BXZAAOBGHKFHNM-HNNXBMFYSA-N -1 0 415.405 3.303 50 30 HGEARM N#Cc1cc([N+](=O)[O-])ccc1NCCn1c(=O)c2cc(Cl)ccc2[n-]c1=S ZINC000004657988 558872191 /nfs/dbraw/zinc/87/21/91/558872191.db2.gz VFDPIRCHAHHWCZ-UHFFFAOYSA-N -1 0 401.835 3.231 50 30 HGEARM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095201978 559079420 /nfs/dbraw/zinc/07/94/20/559079420.db2.gz UJHYDQYGTUQPFH-SFHVURJKSA-N -1 0 400.431 3.468 50 30 HGEARM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])c([O-])c1 ZINC000101728628 559147827 /nfs/dbraw/zinc/14/78/27/559147827.db2.gz YRJUDPQALUWAOP-GOSISDBHSA-N -1 0 400.431 3.468 50 30 HGEARM CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)S/C1=N/c1cccc(F)c1 ZINC000100263433 559190849 /nfs/dbraw/zinc/19/08/49/559190849.db2.gz NLIYBXDOWDRGDX-BIDVBJRCSA-N -1 0 401.419 3.114 50 30 HGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1O ZINC000005024376 559229868 /nfs/dbraw/zinc/22/98/68/559229868.db2.gz ATCUNCGIQKQWMZ-PDGQHHTCSA-N -1 0 406.438 3.358 50 30 HGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3O)cc2)s1 ZINC000100817650 559269404 /nfs/dbraw/zinc/26/94/04/559269404.db2.gz JYNYLHOEHVQGPH-VCHYOVAHSA-N -1 0 404.473 3.063 50 30 HGEARM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3C(=O)[O-])OCO4)cc1OC ZINC000018199218 560783706 /nfs/dbraw/zinc/78/37/06/560783706.db2.gz JLXFRZQWQQTMLF-GTJPDFRWSA-N -1 0 423.421 3.427 50 30 HGEARM COc1cc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000018209597 560784419 /nfs/dbraw/zinc/78/44/19/560784419.db2.gz DVHOMZQYMNPOBQ-SFHVURJKSA-N -1 0 410.382 3.382 50 30 HGEARM COc1cccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102699355 560820188 /nfs/dbraw/zinc/82/01/88/560820188.db2.gz DFCXTKITIBUCOE-GROYHEBESA-N -1 0 410.382 3.220 50 30 HGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102805576 560827192 /nfs/dbraw/zinc/82/71/92/560827192.db2.gz JNVGRPQNDOXPLP-GROYHEBESA-N -1 0 424.434 3.457 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000002663931 568799830 /nfs/dbraw/zinc/79/98/30/568799830.db2.gz BIXWWPGFTBVTHI-UHFFFAOYSA-N -1 0 413.430 3.151 50 30 HGEARM O=C([O-])c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000001267755 568909525 /nfs/dbraw/zinc/90/95/25/568909525.db2.gz MXEWFUONLMVUJE-UHFFFAOYSA-N -1 0 410.389 3.489 50 30 HGEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000084001630 568932741 /nfs/dbraw/zinc/93/27/41/568932741.db2.gz RTNLUPWBOWWRJP-WCQYABFASA-N -1 0 406.298 3.069 50 30 HGEARM C#CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc1OCC ZINC000008941046 568985572 /nfs/dbraw/zinc/98/55/72/568985572.db2.gz CQOPWLJDSMJEHO-FOWTUZBSSA-N -1 0 416.433 3.450 50 30 HGEARM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000009934523 568987686 /nfs/dbraw/zinc/98/76/86/568987686.db2.gz LIUUYVIRYMMVDG-SFQUDFHCSA-N -1 0 424.478 3.100 50 30 HGEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccccc1Br ZINC000064100185 569043794 /nfs/dbraw/zinc/04/37/94/569043794.db2.gz JBPPQVBXCHSXPR-NWDGAFQWSA-N -1 0 406.298 3.069 50 30 HGEARM O=C([O-])C1CCN(C(=O)COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)CC1 ZINC000006659865 569084084 /nfs/dbraw/zinc/08/40/84/569084084.db2.gz CFXSZZATDAITGU-WQRHYEAKSA-N -1 0 413.451 3.066 50 30 HGEARM CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)[O-])O1 ZINC000253499405 569382104 /nfs/dbraw/zinc/38/21/04/569382104.db2.gz GHPORMLBYXHFAV-KSIRCENUSA-N -1 0 416.514 3.240 50 30 biogenic HGEARM C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC[C@@H](C(=O)[O-])C3)c(C)c12 ZINC000008879465 571131208 /nfs/dbraw/zinc/13/12/08/571131208.db2.gz VWUBSDVQWCDWIH-MRXNPFEDSA-N -1 0 413.470 3.230 50 30 biogenic HGEARM COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@H]3C)[n-]c(=O)c2C#N)cc1 ZINC000031610488 523223257 /nfs/dbraw/zinc/22/32/57/523223257.db2.gz NPIITVZMDRTEIO-DYVFJYSZSA-N -1 0 412.515 3.104 50 30 HGEARM N#CCCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000045967636 526461099 /nfs/dbraw/zinc/46/10/99/526461099.db2.gz GXSCGXAOUHESAH-UHFFFAOYSA-N -1 0 412.877 3.326 50 30 HGEARM O=c1c(C=NN2CCOCC2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000000695569 557061871 /nfs/dbraw/zinc/06/18/71/557061871.db2.gz MFGMWWBTHBAGHA-HYARGMPZSA-N -1 0 405.483 3.108 50 30 HGEARM COc1ccc([C@H]2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000005817925 557676265 /nfs/dbraw/zinc/67/62/65/557676265.db2.gz VLTYQVNOCRPEFI-INIZCTEOSA-N -1 0 411.414 3.469 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2cccc(OCc3ccc(Cl)cc3)c2)nc1O ZINC000006974589 557732074 /nfs/dbraw/zinc/73/20/74/557732074.db2.gz RXZSHLMVJNPDBX-CTJICSLTSA-N -1 0 417.874 3.315 50 30 HGEARM COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000020154640 558342181 /nfs/dbraw/zinc/34/21/81/558342181.db2.gz NXYZVWAPGPEXGW-VXGBXAGGSA-N -1 0 414.439 3.375 50 30 HGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(I)cc1 ZINC000012403879 558397417 /nfs/dbraw/zinc/39/74/17/558397417.db2.gz XKNNRRDUVLDLKG-CYVLTUHYSA-N -1 0 404.211 3.482 50 30 HGEARM CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1[O-] ZINC000016361631 558787724 /nfs/dbraw/zinc/78/77/24/558787724.db2.gz NWRRZYPLRGYUIW-SFHVURJKSA-N -1 0 413.455 3.218 50 30 HGEARM CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc([N+](=O)[O-])c1[O-] ZINC000016361633 558787973 /nfs/dbraw/zinc/78/79/73/558787973.db2.gz NWRRZYPLRGYUIW-GOSISDBHSA-N -1 0 413.455 3.218 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000017859125 558828398 /nfs/dbraw/zinc/82/83/98/558828398.db2.gz UYHYEBJJFLUVGL-GOSISDBHSA-N -1 0 405.385 3.407 50 30 HGEARM O=C(CCC(=O)c1ccc(F)cc1)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000058370087 558922631 /nfs/dbraw/zinc/92/26/31/558922631.db2.gz WBEMJLHBMXYPQF-UHFFFAOYSA-N -1 0 415.240 3.292 50 30 HGEARM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095201977 559079452 /nfs/dbraw/zinc/07/94/52/559079452.db2.gz UJHYDQYGTUQPFH-GOSISDBHSA-N -1 0 400.431 3.468 50 30 HGEARM COc1ccc(C)cc1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238237 560548313 /nfs/dbraw/zinc/54/83/13/560548313.db2.gz ASSPKQZAOPQROM-UHFFFAOYSA-N -1 0 406.467 3.356 50 30 HGEARM CCc1nc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)[n-]c(=O)c1C#N ZINC000005239043 560548800 /nfs/dbraw/zinc/54/88/00/560548800.db2.gz BJRBYMNKDTVPRP-SECBINFHSA-N -1 0 407.293 3.086 50 30 HGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3cccnc3)cc2)s1 ZINC000005260044 560553686 /nfs/dbraw/zinc/55/36/86/560553686.db2.gz BPBNUDSBAJZOCG-LUAWRHEFSA-N -1 0 415.500 3.105 50 30 HGEARM Nc1nc2n(n1)[C@H](c1ccc(C(=O)[O-])cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200600 560783121 /nfs/dbraw/zinc/78/31/21/560783121.db2.gz DPMHHHVATBCLGI-YVEFUNNKSA-N -1 0 407.455 3.036 50 30 HGEARM COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(Cl)cc3Cl)c2=O)cc1 ZINC000101589239 560797258 /nfs/dbraw/zinc/79/72/58/560797258.db2.gz JZCUOBMKFZFQTD-ZVBGSRNCSA-N -1 0 406.225 3.297 50 30 HGEARM COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])c1 ZINC000102502045 560812650 /nfs/dbraw/zinc/81/26/50/560812650.db2.gz OMTYBGVTTYHFJR-GHNGSUTGSA-N -1 0 415.829 3.245 50 30 HGEARM COc1cc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102803588 560826599 /nfs/dbraw/zinc/82/65/99/560826599.db2.gz GYYKYCXXNDFLTH-HVESIFNPSA-N -1 0 412.423 3.385 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102876121 560831573 /nfs/dbraw/zinc/83/15/73/560831573.db2.gz SUSRSHAJKAULCF-GHNGSUTGSA-N -1 0 417.845 3.122 50 30 HGEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccco2)nc1C ZINC000102879676 560833601 /nfs/dbraw/zinc/83/36/01/560833601.db2.gz NZJDYEMHMKUKJL-DPEHCCBOSA-N -1 0 424.434 3.457 50 30 HGEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000102880829 560833784 /nfs/dbraw/zinc/83/37/84/560833784.db2.gz UGPJUWSGMBRQBQ-YDJIHCHBSA-N -1 0 408.454 3.039 50 30 HGEARM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1 ZINC000104205259 560849713 /nfs/dbraw/zinc/84/97/13/560849713.db2.gz UUAQEXGIPBESGC-GROYHEBESA-N -1 0 407.451 3.481 50 30 HGEARM C=CCc1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c2ccccc21 ZINC000001213411 568831323 /nfs/dbraw/zinc/83/13/23/568831323.db2.gz SYGMOZLWRXOXTB-UHFFFAOYSA-N -1 0 415.449 3.198 50 30 HGEARM Cc1csc(-c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(F)c(C(N)=O)c3)cc2)n1 ZINC000084271378 568945652 /nfs/dbraw/zinc/94/56/52/568945652.db2.gz LNAJEWLYUIKNEV-UHFFFAOYSA-N -1 0 419.459 3.050 50 30 HGEARM N#Cc1ccc(S(=O)(=O)[N-]c2cc3ccc(Br)cn3n2)cc1Cl ZINC000170617375 569248144 /nfs/dbraw/zinc/24/81/44/569248144.db2.gz UKEZAONVPDSIBS-UHFFFAOYSA-N -1 0 411.668 3.423 50 30 HGEARM C[C@@H](CC(=O)[N-]S(=O)(=O)Cc1cccc2cccnc21)NC(=O)C1CCCC1 ZINC000089894544 569267810 /nfs/dbraw/zinc/26/78/10/569267810.db2.gz LNCNNQHJGZJEBM-AWEZNQCLSA-N -1 0 403.504 3.106 50 30 HGEARM CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])sc2c1CCN(C)C2 ZINC000002292457 569369439 /nfs/dbraw/zinc/36/94/39/569369439.db2.gz WDWARICSDFMDCS-AWQFTUOYSA-N -1 0 419.459 3.286 50 30 HGEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000008683457 571101344 /nfs/dbraw/zinc/10/13/44/571101344.db2.gz ZDDOPTSVPDOBMJ-SDNWHVSQSA-N -1 0 410.455 3.095 50 30 HGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCOCC3)C2=O)cc1OC ZINC000020573704 523419300 /nfs/dbraw/zinc/41/93/00/523419300.db2.gz TVAPYYLAYIKSAB-NDENLUEZSA-N -1 0 411.454 3.166 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102529479 523789883 /nfs/dbraw/zinc/78/98/83/523789883.db2.gz PEXSPTYSZQFXFI-GHNGSUTGSA-N -1 0 401.846 3.417 50 30 HGEARM Cc1cccc(C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1[N+](=O)[O-] ZINC000048514030 524151407 /nfs/dbraw/zinc/15/14/07/524151407.db2.gz RDHNDXPPXIJYEX-UHFFFAOYSA-N -1 0 413.333 3.487 50 30 HGEARM Cc1nc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)s2)nn1-c1ccc(F)cc1 ZINC000048461046 526626321 /nfs/dbraw/zinc/62/63/21/526626321.db2.gz MRAQOQSZMHPGJI-UHFFFAOYSA-N -1 0 400.844 3.123 50 30 HGEARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000002091775 557312669 /nfs/dbraw/zinc/31/26/69/557312669.db2.gz MEXRQFSQIRGVSY-MDWZMJQESA-N -1 0 418.236 3.366 50 30 HGEARM O=C([O-])Cc1sc(NN=Cc2ccc(OCc3ccc(Cl)cc3)cc2)nc1O ZINC000006996802 557732536 /nfs/dbraw/zinc/73/25/36/557732536.db2.gz VVANUFHZPOBCDZ-PPAWOMOGSA-N -1 0 417.874 3.315 50 30 HGEARM O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)[O-])c3)C(=O)[C@H]12 ZINC000008454034 557791636 /nfs/dbraw/zinc/79/16/36/557791636.db2.gz JKBQJTPECWCSMQ-UBFBPUDLSA-N -1 0 423.424 3.135 50 30 HGEARM CCOc1ccc([C@@H]2C(=C([O-])c3ccncc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000016749717 558804402 /nfs/dbraw/zinc/80/44/02/558804402.db2.gz YFCAYQWAJBYKTI-QGZVFWFLSA-N -1 0 422.466 3.423 50 30 HGEARM COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(CCc2ccccc2)C1=O ZINC000004682461 558894537 /nfs/dbraw/zinc/89/45/37/558894537.db2.gz OWFRDHYMKSQQPR-AEAHVVEQSA-N -1 0 410.451 3.247 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1O ZINC000001176902 560727631 /nfs/dbraw/zinc/72/76/31/560727631.db2.gz FFWWJQMYHJNJDX-GXDHUFHOSA-N -1 0 412.442 3.100 50 30 HGEARM Nc1nc2n(n1)[C@@H](c1ccc(C(=O)[O-])cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200601 560783070 /nfs/dbraw/zinc/78/30/70/560783070.db2.gz DPMHHHVATBCLGI-SJCJKPOMSA-N -1 0 407.455 3.036 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000102491389 560812165 /nfs/dbraw/zinc/81/21/65/560812165.db2.gz UIJDIUKXRNGSGY-GROYHEBESA-N -1 0 402.366 3.011 50 30 HGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O ZINC000014011109 569001287 /nfs/dbraw/zinc/00/12/87/569001287.db2.gz FWOAPPQDVSDLSL-WQRHYEAKSA-N -1 0 406.438 3.413 50 30 HGEARM CCOC(=O)C(=N[N-]c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000252634457 569315709 /nfs/dbraw/zinc/31/57/09/569315709.db2.gz WNWPLCHKXXFLDA-UHFFFAOYSA-N -1 0 411.823 3.011 50 30 HGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1sccc1C)O2 ZINC000002440886 569400683 /nfs/dbraw/zinc/40/06/83/569400683.db2.gz XWOFTBJGGBROCR-PDGQHHTCSA-N -1 0 403.500 3.473 50 30 HGEARM C#CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000001176875 518345650 /nfs/dbraw/zinc/34/56/50/518345650.db2.gz ZFRLCWAMCAKZLP-FOWTUZBSSA-N -1 0 403.438 3.245 50 30 HGEARM COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)[n-]c(=O)c2C#N)cc1 ZINC000031610481 523224640 /nfs/dbraw/zinc/22/46/40/523224640.db2.gz NPIITVZMDRTEIO-GUYCJALGSA-N -1 0 412.515 3.104 50 30 HGEARM O=C([N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cc(Br)ccc1F ZINC000042339331 527353854 /nfs/dbraw/zinc/35/38/54/527353854.db2.gz KPRLBEDUBVONFV-UHFFFAOYSA-N -1 0 417.212 3.331 50 30 HGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccccc3Cl)c2)NC1=O ZINC000016115242 527637173 /nfs/dbraw/zinc/63/71/73/527637173.db2.gz AVFQWMVQOVHLSM-PPAWOMOGSA-N -1 0 417.874 3.315 50 30 HGEARM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c([O-])n3ccccc3nc2=O)cc1OC ZINC000205961479 559190225 /nfs/dbraw/zinc/19/02/25/559190225.db2.gz WBDHGNQYCDTBPZ-MRXNPFEDSA-N -1 0 424.453 3.059 50 30 HGEARM N#Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 ZINC000005154160 559253496 /nfs/dbraw/zinc/25/34/96/559253496.db2.gz XUHPXMNFZLBQCC-UHFFFAOYSA-N -1 0 401.875 3.238 50 30 HGEARM COc1cc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O ZINC000102803586 560826666 /nfs/dbraw/zinc/82/66/66/560826666.db2.gz GYYKYCXXNDFLTH-GROYHEBESA-N -1 0 412.423 3.385 50 30 HGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102861899 560832109 /nfs/dbraw/zinc/83/21/09/560832109.db2.gz GNQJTVDDIHOWMM-LFVOPCPISA-N -1 0 406.394 3.324 50 30 HGEARM CC(=O)c1cccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000083862095 568921595 /nfs/dbraw/zinc/92/15/95/568921595.db2.gz ITJKWHKOGUGATN-UHFFFAOYSA-N -1 0 418.290 3.437 50 30 HGEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000084001633 568932726 /nfs/dbraw/zinc/93/27/26/568932726.db2.gz RTNLUPWBOWWRJP-DGCLKSJQSA-N -1 0 406.298 3.069 50 30 HGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OCC ZINC000014011094 569001138 /nfs/dbraw/zinc/00/11/38/569001138.db2.gz PRPGYTLKYJHPEF-AQTBWJFISA-N -1 0 404.422 3.072 50 30 HGEARM Cc1onc(-c2ccccc2)c1-c1nnc(CSc2[n-]c(=O)nc(C)c2C#N)o1 ZINC000010026907 569252865 /nfs/dbraw/zinc/25/28/65/569252865.db2.gz GQTFKNKGLAFBMR-UHFFFAOYSA-N -1 0 406.427 3.256 50 30 HGEARM CCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2[O-])cc1 ZINC000016806557 569263140 /nfs/dbraw/zinc/26/31/40/569263140.db2.gz GUYQZRWYYMWVGK-SFHVURJKSA-N -1 0 410.470 3.323 50 30 HGEARM Cc1ccc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000002181246 569293481 /nfs/dbraw/zinc/29/34/81/569293481.db2.gz GDMIIOPOBAYADV-UHFFFAOYSA-N -1 0 419.466 3.470 50 30 HGEARM CCc1nc(SCC(=O)N2CCC[C@H]2C(=O)[O-])c(C#N)c(C(F)(F)F)c1C ZINC000008382731 569389723 /nfs/dbraw/zinc/38/97/23/569389723.db2.gz ZVPGIHNEXRMOMF-LBPRGKRZSA-N -1 0 401.410 3.011 50 30 HGEARM CCc1nc(SCC(=O)N2CCC[C@@H]2C(=O)[O-])c(C#N)c(C(F)(F)F)c1C ZINC000008382730 569389735 /nfs/dbraw/zinc/38/97/35/569389735.db2.gz ZVPGIHNEXRMOMF-GFCCVEGCSA-N -1 0 401.410 3.011 50 30 HGEARM COc1cc(C=CC(=O)OCC([O-])=C(C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000009244735 569391975 /nfs/dbraw/zinc/39/19/75/569391975.db2.gz DXZKPUKMVDUTNX-DIECRNLCSA-N -1 0 422.409 3.494 50 30 HGEARM Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)[N-]c2cccc(C#N)c2)c(C)n1C ZINC000008608230 571093034 /nfs/dbraw/zinc/09/30/34/571093034.db2.gz UXGOFKJJWFYXIY-UHFFFAOYSA-N -1 0 414.531 3.187 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)Nc3nccn3Cc3ccccc3)cc2[n-]c1=S ZINC000047709153 571304410 /nfs/dbraw/zinc/30/44/10/571304410.db2.gz ISISCBQZDNPBEP-UHFFFAOYSA-N -1 0 417.494 3.742 50 30 HGEARM C=CCOC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000015722150 518975176 /nfs/dbraw/zinc/97/51/76/518975176.db2.gz YIVBOSPUFNDYMF-FQEVSTJZSA-N -1 0 424.453 3.281 50 30 HGEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1 ZINC000032682210 524645280 /nfs/dbraw/zinc/64/52/80/524645280.db2.gz HQSXNRDQSBSSLR-KRWDZBQOSA-N -1 0 407.451 3.381 50 30 HGEARM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)[O-])cc1 ZINC000020057943 525219586 /nfs/dbraw/zinc/21/95/86/525219586.db2.gz XEZJOIDCRDWNFX-GOSISDBHSA-N -1 0 415.829 3.402 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)o1 ZINC000001154109 557212854 /nfs/dbraw/zinc/21/28/54/557212854.db2.gz HGSIMVBZEGOQMS-MRXNPFEDSA-N -1 0 406.354 3.069 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1 ZINC000019848745 558295115 /nfs/dbraw/zinc/29/51/15/558295115.db2.gz ANZQZOYNVBESFK-GOSISDBHSA-N -1 0 401.365 3.408 50 30 HGEARM COc1ccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)c(OC)c1 ZINC000004480948 558602690 /nfs/dbraw/zinc/60/26/90/558602690.db2.gz CPGNXFCTVHUOSI-RTLPLECASA-N -1 0 413.455 3.017 50 30 HGEARM O=C([O-])CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016975897 558811018 /nfs/dbraw/zinc/81/10/18/558811018.db2.gz AHJNOEXWJJUKCY-SFHVURJKSA-N -1 0 410.382 3.038 50 30 HGEARM COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cccs3)cc2)nc(OC)n1 ZINC000100007706 559128610 /nfs/dbraw/zinc/12/86/10/559128610.db2.gz GGCUJAQEHVNQEJ-WOJGMQOQSA-N -1 0 404.473 3.107 50 30 HGEARM COc1ccc(Nc2[n-]n3c(nc(-c4ccc([N+](=O)[O-])cc4)cc3=O)c2C#N)cc1 ZINC000100718715 559259792 /nfs/dbraw/zinc/25/97/92/559259792.db2.gz FZJXNWKGCGXHHR-UHFFFAOYSA-N -1 0 402.370 3.222 50 30 HGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O ZINC000001213526 560727807 /nfs/dbraw/zinc/72/78/07/560727807.db2.gz QJTAWHIEWLCIJS-MHWRWJLKSA-N -1 0 412.829 3.449 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)NC3(c4ccc5c(c4)OCO5)CC3)cc2[n-]c1=S ZINC000101738478 560800025 /nfs/dbraw/zinc/80/00/25/560800025.db2.gz ZWZNIIQMFHLCKU-UHFFFAOYSA-N -1 0 421.478 3.019 50 30 HGEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000102699358 560820208 /nfs/dbraw/zinc/82/02/08/560820208.db2.gz DFCXTKITIBUCOE-HVESIFNPSA-N -1 0 410.382 3.220 50 30 HGEARM O=C1C(=O)N(c2nncs2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1cccs1 ZINC000102800183 560828350 /nfs/dbraw/zinc/82/83/50/560828350.db2.gz ROKFBANSEJTBBA-REQDGWNSSA-N -1 0 414.424 3.134 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102865546 560832549 /nfs/dbraw/zinc/83/25/49/560832549.db2.gz HEOSZYXIQYFGOV-LFVOPCPISA-N -1 0 424.409 3.190 50 30 HGEARM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nncs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102930912 560835468 /nfs/dbraw/zinc/83/54/68/560835468.db2.gz GRDDLBHKOHOWJZ-IBOXJLQUSA-N -1 0 422.422 3.381 50 30 HGEARM N#Cc1ccc(OCC(=O)[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000048456124 568442976 /nfs/dbraw/zinc/44/29/76/568442976.db2.gz SMSJCBAOQOPEDH-UHFFFAOYSA-N -1 0 401.263 3.106 50 30 HGEARM COc1cccc(C(=O)[N-]S(=O)(=O)c2cc(Br)ccc2C)c1OC ZINC000048487543 568442987 /nfs/dbraw/zinc/44/29/87/568442987.db2.gz OYMRMDMFCGNVDA-UHFFFAOYSA-N -1 0 414.277 3.468 50 30 HGEARM C=C(C)COc1ccc([C@H](CC(=O)OC)c2c([O-])nc3ccccn3c2=O)cc1OC ZINC000096113932 568693377 /nfs/dbraw/zinc/69/33/77/568693377.db2.gz KKZWWGKKDSLLGG-INIZCTEOSA-N -1 0 424.453 3.059 50 30 biogenic HGEARM COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OCC(=O)[O-] ZINC000217739954 568909058 /nfs/dbraw/zinc/90/90/58/568909058.db2.gz BAJSAMPEHXUIJF-CQSZACIVSA-N -1 0 424.405 3.469 50 30 biogenic HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OC)c(CSc3ccccn3)c2)C1=O ZINC000012970982 569041186 /nfs/dbraw/zinc/04/11/86/569041186.db2.gz OHZJABNJZIYDGR-FOWTUZBSSA-N -1 0 409.467 3.030 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008694902 571102644 /nfs/dbraw/zinc/10/26/44/571102644.db2.gz LRUTXWSVQXLYTD-HXUWFJFHSA-N -1 0 423.421 3.167 50 30 HGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008827565 571122422 /nfs/dbraw/zinc/12/24/22/571122422.db2.gz AZZSKKKSEPSTFS-SFHVURJKSA-N -1 0 422.393 3.454 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O ZINC000009234464 571240066 /nfs/dbraw/zinc/24/00/66/571240066.db2.gz VLRZKAGVWOAUNQ-XDHOZWIPSA-N -1 0 403.413 3.477 50 30 HGEARM C[C@H](NC(=O)C(=Cc1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000082066229 518181518 /nfs/dbraw/zinc/18/15/18/518181518.db2.gz XVRGQBQUYVSWLI-AVMBBCFPSA-N -1 0 407.220 3.243 50 30 HGEARM C=CCOc1cccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[n-]2)c1 ZINC000034764703 519050902 /nfs/dbraw/zinc/05/09/02/519050902.db2.gz PKZIOURCXXBARV-UHFFFAOYSA-N -1 0 408.433 3.197 50 30 HGEARM CCOC(=O)COc1c(Cl)cc(C=NNc2cccc(C(=O)[O-])c2)cc1OC ZINC000032227800 520799181 /nfs/dbraw/zinc/79/91/81/520799181.db2.gz WSKARAXXIHEJLI-FBHDLOMBSA-N -1 0 406.822 3.435 50 30 HGEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2cc(Br)ccc2C)cc1OC ZINC000095351149 523378609 /nfs/dbraw/zinc/37/86/09/523378609.db2.gz UMZKNLAACTZJNS-UHFFFAOYSA-N -1 0 414.277 3.468 50 30 HGEARM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N/c1nccs1 ZINC000001796510 557288717 /nfs/dbraw/zinc/28/87/17/557288717.db2.gz NAGQYDSHPWHPLC-JGPYXXRJSA-N -1 0 401.469 3.397 50 30 HGEARM N#CCCn1cc(C(=O)Nc2ccc(C(=O)[O-])cc2)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000005050418 557630306 /nfs/dbraw/zinc/63/03/06/557630306.db2.gz VFLXJMQUKHCNCP-UHFFFAOYSA-N -1 0 405.370 3.322 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C([O-])c1ccc(F)cc1 ZINC000008836929 557811494 /nfs/dbraw/zinc/81/14/94/557811494.db2.gz SGTZEFCORPMJNC-KRWDZBQOSA-N -1 0 420.356 3.307 50 30 HGEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)no1 ZINC000010335421 557861215 /nfs/dbraw/zinc/86/12/15/557861215.db2.gz LKRNVRBFKZPQKT-UHFFFAOYSA-N -1 0 403.460 3.038 50 30 HGEARM C[C@@H](NC(=O)C(=Cc1cccc(Br)c1)NC(=O)c1ccco1)C(=O)[O-] ZINC000082076814 559036357 /nfs/dbraw/zinc/03/63/57/559036357.db2.gz XVRGQBQUYVSWLI-QQMDNXKGSA-N -1 0 407.220 3.243 50 30 HGEARM COc1ccc(CN=Nc2cc(C)nc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000004795091 559066319 /nfs/dbraw/zinc/06/63/19/559066319.db2.gz XHCMFRBVLWBZNW-FYJGNVAPSA-N -1 0 411.487 3.349 50 30 HGEARM COCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000005602243 560629121 /nfs/dbraw/zinc/62/91/21/560629121.db2.gz LHAVUCWGUUBYGV-UHFFFAOYSA-N -1 0 400.378 3.403 50 30 HGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000102931049 560835446 /nfs/dbraw/zinc/83/54/46/560835446.db2.gz JXPWQSWMYHNBHF-SELCWUDQSA-N -1 0 401.846 3.417 50 30 HGEARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3sc4c(c3C#N)CCCC4)C2=O)cc1 ZINC000103247595 560840477 /nfs/dbraw/zinc/84/04/77/560840477.db2.gz DJZJDMPOLSUHAO-LFIBNONCSA-N -1 0 406.467 3.386 50 30 HGEARM O=C([O-])[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1 ZINC000083329005 560847791 /nfs/dbraw/zinc/84/77/91/560847791.db2.gz YLXRXBASOYSAAM-XOMICKMZSA-N -1 0 402.403 3.161 50 30 HGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002947387 568607001 /nfs/dbraw/zinc/60/70/01/568607001.db2.gz ATWQYKBEHOUCDZ-SFQUDFHCSA-N -1 0 424.840 3.417 50 30 HGEARM COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1OC ZINC000005861976 568826493 /nfs/dbraw/zinc/82/64/93/568826493.db2.gz IUIHRVPEDMVCFQ-UHFFFAOYSA-N -1 0 410.813 3.316 50 30 HGEARM N#Cc1ccc(COC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)cc1 ZINC000003320579 568880270 /nfs/dbraw/zinc/88/02/70/568880270.db2.gz IDJDFFSTWQEWOB-UHFFFAOYSA-N -1 0 414.464 3.483 50 30 HGEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000084001626 568932744 /nfs/dbraw/zinc/93/27/44/568932744.db2.gz RTNLUPWBOWWRJP-AAEUAGOBSA-N -1 0 406.298 3.069 50 30 HGEARM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O ZINC000014010796 569001087 /nfs/dbraw/zinc/00/10/87/569001087.db2.gz QJTAWHIEWLCIJS-YBEGLDIGSA-N -1 0 412.829 3.449 50 30 HGEARM O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C([O-])c1ccccc1 ZINC000006813742 569137245 /nfs/dbraw/zinc/13/72/45/569137245.db2.gz XZDFEUDEWICCIN-KRWDZBQOSA-N -1 0 402.366 3.168 50 30 HGEARM CCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@H]3CCCO3)c2[O-])cc1 ZINC000016806558 569263191 /nfs/dbraw/zinc/26/31/91/569263191.db2.gz GUYQZRWYYMWVGK-GOSISDBHSA-N -1 0 410.470 3.323 50 30 HGEARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000008914867 569390957 /nfs/dbraw/zinc/39/09/57/569390957.db2.gz BFPCZZWMKMJSIC-SOFGYWHQSA-N -1 0 420.381 3.013 50 30 HGEARM COc1ccc(S(=O)(=O)[N-]c2cc(N(C)C)ccc2C#N)cc1Br ZINC000079075800 569426937 /nfs/dbraw/zinc/42/69/37/569426937.db2.gz JIOSPQPXXHTBBC-UHFFFAOYSA-N -1 0 410.293 3.196 50 30 HGEARM Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008694903 571102605 /nfs/dbraw/zinc/10/26/05/571102605.db2.gz LRUTXWSVQXLYTD-FQEVSTJZSA-N -1 0 423.421 3.167 50 30 HGEARM COc1cccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1OC ZINC000008739382 571110230 /nfs/dbraw/zinc/11/02/30/571110230.db2.gz NJHYMKYXGZMOLA-KRWDZBQOSA-N -1 0 410.382 3.376 50 30 HGEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O ZINC000009234462 571240039 /nfs/dbraw/zinc/24/00/39/571240039.db2.gz JRMKYBURMRWZAU-LDADJPATSA-N -1 0 403.413 3.477 50 30 HGEARM C=CCn1c(=O)c2ccc(C(=O)NCCOc3c(C)cccc3C)cc2[n-]c1=S ZINC000040113801 519197963 /nfs/dbraw/zinc/19/79/63/519197963.db2.gz LWFJMEOUWSESBA-UHFFFAOYSA-N -1 0 409.511 3.297 50 30 HGEARM Cc1ccc([N-]S(C)(=O)=O)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1 ZINC000025092168 525308129 /nfs/dbraw/zinc/30/81/29/525308129.db2.gz ZCWFRZVMIWPWCV-UHFFFAOYSA-N -1 0 410.417 3.167 50 30 HGEARM COc1ccc2[nH]c3c(nc([O-])n(N=C/C(C)=C/c4ccc5c(c4)OCO5)c3=O)c2c1 ZINC000253532938 525485083 /nfs/dbraw/zinc/48/50/83/525485083.db2.gz DYRPQLOATZOTCS-SRTSRGPWSA-N -1 0 418.409 3.258 50 30 HGEARM Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2C(C)(C)C)c2nn[nH]n2)c1=O ZINC000008830203 557811212 /nfs/dbraw/zinc/81/12/12/557811212.db2.gz XTQNBYRLHKTGPL-NKFKGCMQSA-N -1 0 402.458 3.224 50 30 HGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)cc1 ZINC000013569839 558844464 /nfs/dbraw/zinc/84/44/64/558844464.db2.gz GCOPRWVVVRQHBL-GOSISDBHSA-N -1 0 405.385 3.407 50 30 HGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)s1 ZINC000100004997 559128425 /nfs/dbraw/zinc/12/84/25/559128425.db2.gz UWKIFKSLCNJJMG-VXLYETTFSA-N -1 0 416.484 3.381 50 30 HGEARM O=C([O-])COc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018196332 560782596 /nfs/dbraw/zinc/78/25/96/560782596.db2.gz IVDZIJNCZKDLAM-XCLFUZPHSA-N -1 0 422.466 3.219 50 30 HGEARM Cc1cc(C)nc(N/N=C/c2c(=O)n3cccc(C)c3nc2NCc2ccccc2)n1 ZINC000102817583 560829466 /nfs/dbraw/zinc/82/94/66/560829466.db2.gz BLLLTKDCAKIURD-AFUMVMLFSA-N -1 0 413.485 3.468 50 30 HGEARM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1 ZINC000102925187 560834246 /nfs/dbraw/zinc/83/42/46/560834246.db2.gz PHJSZPMLOACCKO-LFVOPCPISA-N -1 0 405.410 3.403 50 30 HGEARM COC(=O)c1ccc(COc2ccc(C=Nn3c(=S)[n-]nc3C(F)F)cc2)o1 ZINC000002793073 568810326 /nfs/dbraw/zinc/81/03/26/568810326.db2.gz RBOBLWDJLQSFNM-DNTJNYDQSA-N -1 0 408.386 3.345 50 30 HGEARM COc1ccc(CCn2cc(C(=O)c3cc(F)ccc3[O-])cc(C#N)c2=O)cc1OC ZINC000003260955 568869265 /nfs/dbraw/zinc/86/92/65/568869265.db2.gz NIQTYRQAZIEHDB-UHFFFAOYSA-N -1 0 422.412 3.056 50 30 HGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000009259402 568986308 /nfs/dbraw/zinc/98/63/08/568986308.db2.gz JTEOZNJPLHJOLD-ATVHPVEESA-N -1 0 424.453 3.068 50 30 HGEARM C[C@H](CC(=O)[N-]S(=O)(=O)Cc1cccc2cccnc21)NC(=O)C1CCCC1 ZINC000089894545 569267855 /nfs/dbraw/zinc/26/78/55/569267855.db2.gz LNCNNQHJGZJEBM-CQSZACIVSA-N -1 0 403.504 3.106 50 30 HGEARM CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)SC1=Nc1cccc(F)c1 ZINC000252621966 569307883 /nfs/dbraw/zinc/30/78/83/569307883.db2.gz NLIYBXDOWDRGDX-OAHLLOKOSA-N -1 0 401.419 3.114 50 30 HGEARM COc1ccc(-c2nc(SCc3cnn(-c4ccccc4)n3)[n-]c(=O)c2C#N)cc1 ZINC000069568301 571230099 /nfs/dbraw/zinc/23/00/99/571230099.db2.gz MIYCGDDEJTUYOU-UHFFFAOYSA-N -1 0 416.466 3.190 50 30 HGEARM