smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1nccc(-n2[nH]c(=O)c3cc(N)ccc32)c1Cl ZINC001211950135 806471830 /nfs/dbraw/zinc/47/18/30/806471830.db2.gz GNAARQHUDIREQP-UHFFFAOYSA-N 0 2 290.710 2.370 20 0 CEADLN O=C([O-])c1csc(C[NH2+]Cc2cccc3c2OCC3)n1 ZINC000692951517 802369256 /nfs/dbraw/zinc/36/92/56/802369256.db2.gz ZNBPGTBUVRAYMP-UHFFFAOYSA-N 0 2 290.344 2.066 20 0 CEADLN CCOC(=O)c1nnsc1Nc1cncc(F)c1C ZINC001216192520 803033124 /nfs/dbraw/zinc/03/31/24/803033124.db2.gz VHSOBRFQGZFTPR-UHFFFAOYSA-N 0 2 282.300 2.301 20 0 CEADLN COC(=O)[C@@H]1CCN1Cc1cc(Cl)c(O)c(Cl)c1 ZINC001140834988 803573992 /nfs/dbraw/zinc/57/39/92/803573992.db2.gz IHZDTZCJMUMENW-JTQLQIEISA-N 0 2 290.146 2.446 20 0 CEADLN O=C([O-])c1ccoc1C[N@@H+]1CCS[C@H](C(F)(F)F)C1 ZINC000721395762 804379007 /nfs/dbraw/zinc/37/90/07/804379007.db2.gz GNUDWEZDQYMZSZ-VIFPVBQESA-N 0 2 295.282 2.458 20 0 CEADLN O=C([O-])c1ccoc1C[N@H+]1CCS[C@H](C(F)(F)F)C1 ZINC000721395762 804379014 /nfs/dbraw/zinc/37/90/14/804379014.db2.gz GNUDWEZDQYMZSZ-VIFPVBQESA-N 0 2 295.282 2.458 20 0 CEADLN O=C([O-])CC[C@@H]1CCCN(c2cc[nH+]cc2F)C1 ZINC000699695293 807806456 /nfs/dbraw/zinc/80/64/56/807806456.db2.gz SNUXTINQCHVXMP-JTQLQIEISA-N 0 2 252.289 2.302 20 0 CEADLN O=C([O-])c1ccc[nH+]c1N[C@@H](C1CCC1)[C@H]1CCOC1 ZINC000711874323 810103160 /nfs/dbraw/zinc/10/31/60/810103160.db2.gz INSYJQZXRYBEBD-AAEUAGOBSA-N 0 2 276.336 2.397 20 0 CEADLN CCC[C@@H](CCCC[NH2+]Cc1cn[nH]c1C)C(=O)[O-] ZINC001119612260 810523071 /nfs/dbraw/zinc/52/30/71/810523071.db2.gz YSGMEBOVLIODIL-LBPRGKRZSA-N 0 2 267.373 2.479 20 0 CEADLN COc1nc(-c2cc(F)ccc2O)nc(C)c1F ZINC001240693738 810717836 /nfs/dbraw/zinc/71/78/36/810717836.db2.gz XRKFXDJLYLTWCI-UHFFFAOYSA-N 0 2 252.220 2.444 20 0 CEADLN C[C@H](Cc1ccccc1Cl)[NH2+][C@@H]1SC(=O)[N-]C1=O ZINC001170246961 812367616 /nfs/dbraw/zinc/36/76/16/812367616.db2.gz DDWBAXDGNBEGRZ-RDDDGLTNSA-N 0 2 284.768 2.170 20 0 CEADLN CCS(=O)(CC)=NC(=O)c1ccc(OC)cc1O ZINC000394142325 813350362 /nfs/dbraw/zinc/35/03/62/813350362.db2.gz WKSTVZOPIPFCKH-UHFFFAOYSA-N 0 2 271.338 2.049 20 0 CEADLN COC(=O)c1nc2nc(NCOc3ccccc3)ccc2[nH]1 ZINC001170809845 813415967 /nfs/dbraw/zinc/41/59/67/813415967.db2.gz VVDJRIZYULJOJY-UHFFFAOYSA-N 0 2 298.302 2.193 20 0 CEADLN COC(=O)c1nc2ccc(NCOc3ccccc3)nc2[nH]1 ZINC001170809845 813415974 /nfs/dbraw/zinc/41/59/74/813415974.db2.gz VVDJRIZYULJOJY-UHFFFAOYSA-N 0 2 298.302 2.193 20 0 CEADLN CC[C@@H]1CN(c2ccc(C(=O)[O-])c[nH+]2)C[C@@H](CC)O1 ZINC000398559388 813677356 /nfs/dbraw/zinc/67/73/56/813677356.db2.gz FNTVRGGSYPSTLG-VXGBXAGGSA-N 0 2 264.325 2.174 20 0 CEADLN CC(C)(C)CCCCCC(=O)NCc1n[nH]c(=O)[nH]1 ZINC001144682852 814158083 /nfs/dbraw/zinc/15/80/83/814158083.db2.gz XPLVQUHNIPRDSW-UHFFFAOYSA-N 0 2 268.361 2.123 20 0 CEADLN Cc1coc(NS(=O)(=O)c2cccc(Cl)c2)n1 ZINC001256715269 814576814 /nfs/dbraw/zinc/57/68/14/814576814.db2.gz KTXYFPWAWXJKHQ-UHFFFAOYSA-N 0 2 272.713 2.437 20 0 CEADLN C[C@@]1(C(=O)[O-])CCC[N@@H+]1Cc1scnc1Cl ZINC000713497393 814859879 /nfs/dbraw/zinc/85/98/79/814859879.db2.gz SPMXWEYCQRYLOE-JTQLQIEISA-N 0 2 260.746 2.236 20 0 CEADLN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1scnc1Cl ZINC000713497393 814859886 /nfs/dbraw/zinc/85/98/86/814859886.db2.gz SPMXWEYCQRYLOE-JTQLQIEISA-N 0 2 260.746 2.236 20 0 CEADLN Cc1nocc1NS(=O)(=O)c1ccc(N)c(Cl)c1 ZINC001212721757 815683952 /nfs/dbraw/zinc/68/39/52/815683952.db2.gz LDERHWRNHHFCGP-UHFFFAOYSA-N 0 2 287.728 2.019 20 0 CEADLN O=C([O-])c1ccccc1C[N@@H+]1C[C@@H](F)C[C@H]1CF ZINC001140498496 816270306 /nfs/dbraw/zinc/27/03/06/816270306.db2.gz PHKLAYJYBPSQGN-QWRGUYRKSA-N 0 2 255.264 2.267 20 0 CEADLN O=C([O-])c1ccccc1C[N@H+]1C[C@@H](F)C[C@H]1CF ZINC001140498496 816270310 /nfs/dbraw/zinc/27/03/10/816270310.db2.gz PHKLAYJYBPSQGN-QWRGUYRKSA-N 0 2 255.264 2.267 20 0 CEADLN N#CN1CCN(Cc2cc(Cl)c(O)c(Cl)c2)CC1 ZINC001140836736 816379481 /nfs/dbraw/zinc/37/94/81/816379481.db2.gz QNPSUAJOFNQMHH-UHFFFAOYSA-N 0 2 286.162 2.298 20 0 CEADLN CCC1(O)CCN(Cc2cc(F)c(O)c(F)c2)CC1 ZINC001140991378 816435484 /nfs/dbraw/zinc/43/54/84/816435484.db2.gz PAWBGTLJWLIFDW-UHFFFAOYSA-N 0 2 271.307 2.407 20 0 CEADLN CO[C@@H]1[C@H](C)[C@@H](NC(=O)c2cc(F)c(O)c(F)c2)C1(C)C ZINC000273824657 192322329 /nfs/dbraw/zinc/32/23/29/192322329.db2.gz GIBZZTMSRAQPMY-KEMBBXRSSA-N 0 2 299.317 2.460 20 0 CEADLN CC(C)(CCCO)CNC(=O)c1cc(F)c(O)c(F)c1 ZINC000273854427 192334641 /nfs/dbraw/zinc/33/46/41/192334641.db2.gz MFYLTKGFQIEBAT-UHFFFAOYSA-N 0 2 287.306 2.199 20 0 CEADLN Cc1cncc(C(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)c1 ZINC000079943727 343994421 /nfs/dbraw/zinc/99/44/21/343994421.db2.gz VCVLWEROZGFNIS-UHFFFAOYSA-N 0 2 296.286 2.398 20 0 CEADLN NC(C(=O)Nc1ccc2c(c1)CCC2)C(F)(F)F ZINC000336579190 365670950 /nfs/dbraw/zinc/67/09/50/365670950.db2.gz JNFGODDSBWERHO-JTQLQIEISA-N 0 2 258.243 2.003 20 0 CEADLN N[C@@H](C(=O)Nc1ccc2c(c1)CCC2)C(F)(F)F ZINC000336579190 365670953 /nfs/dbraw/zinc/67/09/53/365670953.db2.gz JNFGODDSBWERHO-JTQLQIEISA-N 0 2 258.243 2.003 20 0 CEADLN O=C(COc1cccc(F)c1)Nc1ccc2nn[nH]c2c1 ZINC000337744308 214244052 /nfs/dbraw/zinc/24/40/52/214244052.db2.gz MZXAZCYLQCXHCW-UHFFFAOYSA-N 0 2 286.266 2.115 20 0 CEADLN CC(=O)c1cccc(C(=O)Nc2ccc3nn[nH]c3c2)c1 ZINC000337736736 214240232 /nfs/dbraw/zinc/24/02/32/214240232.db2.gz JATJQGUSILESBJ-UHFFFAOYSA-N 0 2 280.287 2.413 20 0 CEADLN CCn1cc(NS(=O)(=O)c2cccc(SC)c2)cn1 ZINC000337778772 214257299 /nfs/dbraw/zinc/25/72/99/214257299.db2.gz ZPOGTEKIUUUETN-UHFFFAOYSA-N 0 2 297.405 2.426 20 0 CEADLN Cc1ccnc(NS(=O)(=O)c2cccc3cnccc32)c1 ZINC000036662286 361850823 /nfs/dbraw/zinc/85/08/23/361850823.db2.gz GSWCEYPRKWXHDU-UHFFFAOYSA-N 0 2 299.355 2.161 20 0 CEADLN CC1CC(NC(=O)C2=NN(c3ccccc3)CC2=O)C1 ZINC000080139525 344001395 /nfs/dbraw/zinc/00/13/95/344001395.db2.gz RWYVMWBEOBTAOA-UHFFFAOYSA-N 0 2 271.320 2.106 20 0 CEADLN Cc1cc(C)n([C@H](C)CC(=O)Nc2ccc3nn[nH]c3c2)n1 ZINC000337886676 214300454 /nfs/dbraw/zinc/30/04/54/214300454.db2.gz WLXFIKYJKRHOIM-LLVKDONJSA-N 0 2 298.350 2.361 20 0 CEADLN O=C(N=c1ccc(C2CC2)n[nH]1)[C@H]1CCC[C@@H](F)C1 ZINC000567727649 299082664 /nfs/dbraw/zinc/08/26/64/299082664.db2.gz NNVCSWCFXCRZIP-WDEREUQCSA-N 0 2 263.316 2.243 20 0 CEADLN CC[C@@H](C[C@H](C)CO)N=c1nc(-c2ccccc2)o[nH]1 ZINC000354806530 529536868 /nfs/dbraw/zinc/53/68/68/529536868.db2.gz LTKODBDSLURITE-AAEUAGOBSA-N 0 2 275.352 2.368 20 0 CEADLN Cc1ccc2[nH+]cc(C[N@@H+]3CC[C@H]4COC[C@H]4C3)n2c1 ZINC000668706528 539242502 /nfs/dbraw/zinc/24/25/02/539242502.db2.gz SSJKQYYHQBIJAG-UONOGXRCSA-N 0 2 271.364 2.111 20 0 CEADLN CC1(C)CC[C@@H]1C(=O)N=c1nc(-c2cccnc2)[nH]s1 ZINC000621933093 349737334 /nfs/dbraw/zinc/73/73/34/349737334.db2.gz VGSFHIWKTUDMMZ-SNVBAGLBSA-N 0 2 288.376 2.397 20 0 CEADLN Cc1ccc2c(c1)N(C(=O)c1ccc3[nH]nnc3c1)CC2 ZINC000622062130 349778740 /nfs/dbraw/zinc/77/87/40/349778740.db2.gz ROYCJPUHGJAEBO-UHFFFAOYSA-N 0 2 278.315 2.469 20 0 CEADLN CCc1nsc(N[C@@H]2CCO[C@H](C(C)C)C2)n1 ZINC000357208607 529706500 /nfs/dbraw/zinc/70/65/00/529706500.db2.gz GPLRLXKEUIXCCH-ZJUUUORDSA-N 0 2 255.387 2.138 20 0 CEADLN CCc1nsc(NCc2ccnc(SC)c2)n1 ZINC000357205490 529706613 /nfs/dbraw/zinc/70/66/13/529706613.db2.gz UWJUWINHIJGVSG-UHFFFAOYSA-N 0 2 266.395 2.251 20 0 CEADLN COC(=O)c1ccc(-n2[nH]c(C)c(C3CC3)c2=O)c(F)c1 ZINC000601944139 346936793 /nfs/dbraw/zinc/93/67/93/346936793.db2.gz KVVRXHWOMUSFKK-CYBMUJFWSA-N 0 2 290.294 2.361 20 0 CEADLN CC[C@H](C)[N@H+](CC(=O)[O-])Cc1nc(-c2cccs2)no1 ZINC000037598813 343429004 /nfs/dbraw/zinc/42/90/04/343429004.db2.gz MYWTXDKEVYFCDP-VIFPVBQESA-N 0 2 295.364 2.483 20 0 CEADLN CC[C@H](C)[N@@H+](CC(=O)[O-])Cc1nc(-c2cccs2)no1 ZINC000037598813 343429009 /nfs/dbraw/zinc/42/90/09/343429009.db2.gz MYWTXDKEVYFCDP-VIFPVBQESA-N 0 2 295.364 2.483 20 0 CEADLN O=C([O-])C[NH+]1CCN(c2ccc(Cl)cc2Cl)CC1 ZINC000049886633 539317420 /nfs/dbraw/zinc/31/74/20/539317420.db2.gz YHGKRIVDYRLZJG-UHFFFAOYSA-N 0 2 289.162 2.200 20 0 CEADLN Nc1ccc(SCc2n[nH]c(=O)[nH]2)c(Cl)c1 ZINC000336699175 365766187 /nfs/dbraw/zinc/76/61/87/365766187.db2.gz ZTIOLXUSFLPAKH-UHFFFAOYSA-N 0 2 256.718 2.038 20 0 CEADLN CO[C@H](C)c1nsc(NCCCC(F)(F)F)n1 ZINC000336721296 365785479 /nfs/dbraw/zinc/78/54/79/365785479.db2.gz XOAKCACUPSIXEP-ZCFIWIBFSA-N 0 2 269.292 2.422 20 0 CEADLN CO[C@H](C(=O)N=c1cc(C)c(C)n[nH]1)C1CCCCC1 ZINC000622803372 349886318 /nfs/dbraw/zinc/88/63/18/349886318.db2.gz CELHAMOAHJGJIV-AWEZNQCLSA-N 0 2 277.368 2.049 20 0 CEADLN CCC[C@@]1(CO)CCN(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000290578128 197755573 /nfs/dbraw/zinc/75/55/73/197755573.db2.gz JIWYBYHMQSOAEU-OAHLLOKOSA-N 0 2 299.317 2.295 20 0 CEADLN CCC[C@H]1CCc2ccccc2N1Cc1n[nH]c(=O)[nH]1 ZINC000091626764 344169150 /nfs/dbraw/zinc/16/91/50/344169150.db2.gz LEJOLEDYGSQFOW-LBPRGKRZSA-N 0 2 272.352 2.220 20 0 CEADLN C[C@@H]1CCN(C(=O)c2cc(F)cc(Cl)c2O)C[C@@H]1O ZINC000089461502 344123360 /nfs/dbraw/zinc/12/33/60/344123360.db2.gz NRNJYCSBGNSQMQ-HQJQHLMTSA-N 0 2 287.718 2.028 20 0 CEADLN Cc1nc(SCc2nn[nH]n2)[nH]c1Cc1ccccc1 ZINC000095209699 344236135 /nfs/dbraw/zinc/23/61/35/344236135.db2.gz NFUAYVXOZIPUTK-UHFFFAOYSA-N 0 2 286.364 2.114 20 0 CEADLN Cc1[nH]c(SCc2nn[nH]n2)nc1Cc1ccccc1 ZINC000095209699 344236137 /nfs/dbraw/zinc/23/61/37/344236137.db2.gz NFUAYVXOZIPUTK-UHFFFAOYSA-N 0 2 286.364 2.114 20 0 CEADLN O=C(NCc1ccc(O)c(F)c1)c1c(O)cc(F)cc1F ZINC000132897530 344365921 /nfs/dbraw/zinc/36/59/21/344365921.db2.gz NMEJLKKRQNLLOH-UHFFFAOYSA-N 0 2 297.232 2.445 20 0 CEADLN CCCCc1noc(C[N@@H+]2CC[C@H](C)C[C@@H]2C(=O)[O-])n1 ZINC000129362291 344343244 /nfs/dbraw/zinc/34/32/44/344343244.db2.gz IIHIDVHIGVVQSZ-WDEREUQCSA-N 0 2 281.356 2.097 20 0 CEADLN CCCCc1noc(C[N@H+]2CC[C@H](C)C[C@@H]2C(=O)[O-])n1 ZINC000129362291 344343245 /nfs/dbraw/zinc/34/32/45/344343245.db2.gz IIHIDVHIGVVQSZ-WDEREUQCSA-N 0 2 281.356 2.097 20 0 CEADLN Cc1ccc(-c2nnc(NS(C)(=O)=O)s2)c(C)c1 ZINC000130179949 344351007 /nfs/dbraw/zinc/35/10/07/344351007.db2.gz SGWJQLRKSCVSRP-UHFFFAOYSA-N 0 2 283.378 2.193 20 0 CEADLN C[C@@H]1C[C@@H](C)N1C(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000335881240 297236099 /nfs/dbraw/zinc/23/60/99/297236099.db2.gz JIZWYRUUGWSPDZ-NXEZZACHSA-N 0 2 289.310 2.340 20 0 CEADLN CC(C)(C)c1cc(NC(=O)c2ccc3[nH]nnc3c2)n[nH]1 ZINC000162998268 344469112 /nfs/dbraw/zinc/46/91/12/344469112.db2.gz WJDUZBQGSALLJQ-UHFFFAOYSA-N 0 2 284.323 2.231 20 0 CEADLN CC[C@@H](CSC)N(C)c1ccc(C(=O)[O-])c[nH+]1 ZINC000167612338 344478998 /nfs/dbraw/zinc/47/89/98/344478998.db2.gz BHBZTMCFYXYHKK-JTQLQIEISA-N 0 2 254.355 2.358 20 0 CEADLN COc1cc(OC)c(NC(=O)C2(OC)CCC2)cc1F ZINC000273233554 192082636 /nfs/dbraw/zinc/08/26/36/192082636.db2.gz SDOAIDPXWKVJHZ-UHFFFAOYSA-N 0 2 283.299 2.351 20 0 CEADLN COC(=O)c1ccc(=N[C@H]2c3ccccc3CC[C@H]2C)[nH]n1 ZINC000596181157 345961818 /nfs/dbraw/zinc/96/18/18/345961818.db2.gz XYQOAUYSOBPVFJ-BDJLRTHQSA-N 0 2 297.358 2.421 20 0 CEADLN CC(C)SCCNc1nc(C2CCOCC2)ns1 ZINC000596232167 345975667 /nfs/dbraw/zinc/97/56/67/345975667.db2.gz QHSGUXYJPHQSKE-UHFFFAOYSA-N 0 2 287.454 2.408 20 0 CEADLN CCOC(=O)c1coc(NC[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000596472058 346031613 /nfs/dbraw/zinc/03/16/13/346031613.db2.gz ASHBXCHJZMNIEH-GARJFASQSA-N 0 2 264.325 2.121 20 0 CEADLN Cc1ccccc1C1(C(=O)N=c2cccn[nH]2)CCC1 ZINC000351664647 219168987 /nfs/dbraw/zinc/16/89/87/219168987.db2.gz IJZRBNDBFOERJV-UHFFFAOYSA-N 0 2 267.332 2.267 20 0 CEADLN Cc1nc(NS(=O)(=O)c2ccc(C3CC3)cc2)no1 ZINC000295146082 199370482 /nfs/dbraw/zinc/37/04/82/199370482.db2.gz DQXOHIYNOMHUSX-UHFFFAOYSA-N 0 2 279.321 2.056 20 0 CEADLN Cn1nccc1NC(=O)c1cccc(Br)c1O ZINC000598917250 346433952 /nfs/dbraw/zinc/43/39/52/346433952.db2.gz MKSOQIRVSMZSLM-UHFFFAOYSA-N 0 2 296.124 2.141 20 0 CEADLN CCOC(=O)c1coc(NCC[C@H]2CC=CCC2)n1 ZINC000599155537 346469107 /nfs/dbraw/zinc/46/91/07/346469107.db2.gz FVKYIAKEJWKRJW-NSHDSACASA-N 0 2 264.325 2.432 20 0 CEADLN COC(=O)c1ccc(=NCC(C)(C)C(C)(C)C)[nH]n1 ZINC000336816516 365859761 /nfs/dbraw/zinc/85/97/61/365859761.db2.gz MIJOYJIHQZLMKW-UHFFFAOYSA-N 0 2 265.357 2.169 20 0 CEADLN O=C(C[C@H]1CCc2ccccc2C1)N=c1cccn[nH]1 ZINC000605467692 347451471 /nfs/dbraw/zinc/45/14/71/347451471.db2.gz GHPLKDABQVTWAS-LBPRGKRZSA-N 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JUTRFJFJPZGGGX-VIFPVBQESA-N 0 2 294.298 2.457 20 0 CEADLN C[N@@H+](Cc1nc(C(F)(F)F)cs1)[C@H](C(=O)[O-])C1CC1 ZINC000576233819 314255503 /nfs/dbraw/zinc/25/55/03/314255503.db2.gz JUTRFJFJPZGGGX-VIFPVBQESA-N 0 2 294.298 2.457 20 0 CEADLN CN(c1cc(C(C)(C)C)[nH+]c(C(=O)[O-])n1)[C@H]1CCCOC1 ZINC000576640081 314296735 /nfs/dbraw/zinc/29/67/35/314296735.db2.gz PHFGTRHUPSKNOX-JTQLQIEISA-N 0 2 293.367 2.088 20 0 CEADLN CSc1cccc(C)c1NS(=O)(=O)c1cn[nH]c1 ZINC000185332545 321741675 /nfs/dbraw/zinc/74/16/75/321741675.db2.gz HCAJVIMSKVOAOH-UHFFFAOYSA-N 0 2 283.378 2.241 20 0 CEADLN O=C(C1=NN(c2ccc(Cl)cc2)CC1=O)N1CCC1 ZINC000193711843 321803338 /nfs/dbraw/zinc/80/33/38/321803338.db2.gz RUDXEXADYCLGLS-UHFFFAOYSA-N 0 2 277.711 2.077 20 0 CEADLN CC(C)c1nsc(N[C@@H]2CC23CCOCC3)n1 ZINC000387345193 321877692 /nfs/dbraw/zinc/87/76/92/321877692.db2.gz UOTGDGJBIVZUQN-SECBINFHSA-N 0 2 253.371 2.064 20 0 CEADLN NC(=O)[C@@H]1CCC[C@@H](Nc2nc(C3CCCC3)ns2)C1 ZINC000580428731 322316948 /nfs/dbraw/zinc/31/69/48/322316948.db2.gz KIDLMGHMHZLVBI-GHMZBOCLSA-N 0 2 294.424 2.074 20 0 CEADLN Cc1[nH+]cc(C[NH2+][C@H](C)c2ccc3n[nH]cc3c2)n1C ZINC000581023393 322363664 /nfs/dbraw/zinc/36/36/64/322363664.db2.gz YJHGUAHDMHKUKS-SNVBAGLBSA-N 0 2 269.352 2.456 20 0 CEADLN CC(C)C[C@@H]1COCC[N@@H+]1Cc1nc(C(=O)[O-])cs1 ZINC000581434498 322396403 /nfs/dbraw/zinc/39/64/03/322396403.db2.gz AXDTUDMUAGPAIZ-SNVBAGLBSA-N 0 2 284.381 2.088 20 0 CEADLN CC(C)C[C@@H]1COCC[N@H+]1Cc1nc(C(=O)[O-])cs1 ZINC000581434498 322396405 /nfs/dbraw/zinc/39/64/05/322396405.db2.gz AXDTUDMUAGPAIZ-SNVBAGLBSA-N 0 2 284.381 2.088 20 0 CEADLN Cc1c2ccccc2[nH+]c(N[C@@H](C)C[C@@H](C)O)c1C(=O)[O-] ZINC000582184021 322453307 /nfs/dbraw/zinc/45/33/07/322453307.db2.gz JBSMOWILFVNNOI-VHSXEESVSA-N 0 2 288.347 2.235 20 0 CEADLN CC(C)c1cc(NC[C@H](C)C(=O)[O-])nc(C(C)C)[nH+]1 ZINC000583633652 322558575 /nfs/dbraw/zinc/55/85/75/322558575.db2.gz QGKSIBGUSIPGMM-JTQLQIEISA-N 0 2 265.357 2.278 20 0 CEADLN COC1(CN=c2nc(C(C)(C)C)o[nH]2)CCCC1 ZINC000584213117 327068090 /nfs/dbraw/zinc/06/80/90/327068090.db2.gz XZWNGVSMIGTROS-UHFFFAOYSA-N 0 2 253.346 2.160 20 0 CEADLN O=C([O-])c1csc(C[NH2+]Cc2cnc(C3CC3)s2)n1 ZINC000561174159 327371017 /nfs/dbraw/zinc/37/10/17/327371017.db2.gz NGUUWIOIGUERCX-UHFFFAOYSA-N 0 2 295.389 2.465 20 0 CEADLN c1cc(C[NH+]=c2[n-]nc3ccccn32)n(C2CCCC2)n1 ZINC000562781676 327514459 /nfs/dbraw/zinc/51/44/59/327514459.db2.gz KCZNTGCWFCMEBQ-UHFFFAOYSA-N 0 2 282.351 2.075 20 0 CEADLN COCCC1(C(=O)NOc2ccccc2F)CCC1 ZINC000874911388 649868017 /nfs/dbraw/zinc/86/80/17/649868017.db2.gz KSTRTLUYXFODNR-UHFFFAOYSA-N 0 2 267.300 2.443 20 0 CEADLN C[C@H](CC(F)(F)F)C(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000410486393 533735550 /nfs/dbraw/zinc/73/55/50/533735550.db2.gz WYRIGHFDMNSXQL-SSDOTTSWSA-N 0 2 273.258 2.303 20 0 CEADLN Cc1ccc(F)c(CC(=O)N=c2ccc(C3CC3)n[nH]2)c1 ZINC000410481091 534153592 /nfs/dbraw/zinc/15/35/92/534153592.db2.gz DABXUKNIPXIVLH-UHFFFAOYSA-N 0 2 285.322 2.405 20 0 CEADLN CC1(C)OCC[C@H]1NC(=O)c1cc(F)c(F)c(O)c1F ZINC000295766272 517518529 /nfs/dbraw/zinc/51/85/29/517518529.db2.gz CHLLVGWZTFJYOX-MRVPVSSYSA-N 0 2 289.253 2.107 20 0 CEADLN Cc1nc(C[NH2+][C@@H](C(=O)[O-])c2cccs2)cs1 ZINC000417558169 534389153 /nfs/dbraw/zinc/38/91/53/534389153.db2.gz UKXCUJQTIUSAJD-SNVBAGLBSA-N 0 2 268.363 2.429 20 0 CEADLN CC(C)[C@@H]1OCC[C@H]1C(=O)N[C@H]1COc2cccc(F)c21 ZINC000365488335 519807354 /nfs/dbraw/zinc/80/73/54/519807354.db2.gz USINXLZSCLROKK-GMXABZIVSA-N 0 2 293.338 2.437 20 0 CEADLN CCCc1nc(C[N@H+](C)C(C)(C)C(=O)[O-])cs1 ZINC000061172817 521502013 /nfs/dbraw/zinc/50/20/13/521502013.db2.gz IFSZMZSAIPRVEN-UHFFFAOYSA-N 0 2 256.371 2.391 20 0 CEADLN CCCc1nc(C[N@@H+](C)C(C)(C)C(=O)[O-])cs1 ZINC000061172817 521502043 /nfs/dbraw/zinc/50/20/43/521502043.db2.gz IFSZMZSAIPRVEN-UHFFFAOYSA-N 0 2 256.371 2.391 20 0 CEADLN Cc1ccc(NC(=O)C[N@@H+](C)C(C)(C)C(=O)[O-])c(C)c1 ZINC000061171733 525043759 /nfs/dbraw/zinc/04/37/59/525043759.db2.gz VJQAPDWQGRSNNB-UHFFFAOYSA-N 0 2 278.352 2.037 20 0 CEADLN Cc1ccc(NC(=O)C[N@H+](C)C(C)(C)C(=O)[O-])c(C)c1 ZINC000061171733 525043765 /nfs/dbraw/zinc/04/37/65/525043765.db2.gz VJQAPDWQGRSNNB-UHFFFAOYSA-N 0 2 278.352 2.037 20 0 CEADLN Cc1ccn(C2CCN(C(=O)[C@H](F)C(F)(F)F)CC2)n1 ZINC000365654457 525583420 /nfs/dbraw/zinc/58/34/20/525583420.db2.gz QMZWHJLOBMYFLY-JTQLQIEISA-N 0 2 293.264 2.255 20 0 CEADLN Cc1ccn(C2CCN(C(=O)C(F)C(F)(F)F)CC2)n1 ZINC000365654457 525583427 /nfs/dbraw/zinc/58/34/27/525583427.db2.gz QMZWHJLOBMYFLY-JTQLQIEISA-N 0 2 293.264 2.255 20 0 CEADLN O=C([O-])c1cc(NC(=O)CC[C@@H]2CCCCO2)cc[nH+]1 ZINC000069386547 526349752 /nfs/dbraw/zinc/34/97/52/526349752.db2.gz JFGDFPRAAGTTPL-NSHDSACASA-N 0 2 278.308 2.068 20 0 CEADLN O=C([O-])CCC1CC[NH+](Cc2nccn2C(F)F)CC1 ZINC000050925984 527574917 /nfs/dbraw/zinc/57/49/17/527574917.db2.gz JJVMIDSLDOZJBB-UHFFFAOYSA-N 0 2 287.310 2.355 20 0 CEADLN CCO[C@@H]1C[C@]([NH2+]Cc2csc(C)n2)(C(=O)[O-])C1(C)C ZINC000417589909 527984645 /nfs/dbraw/zinc/98/46/45/527984645.db2.gz QRCWVRFZTBOUFJ-RISCZKNCSA-N 0 2 298.408 2.200 20 0 CEADLN CC[C@H](C)n1ncc(N=c2nc(C)[nH]s2)c1C ZINC000357638085 529292276 /nfs/dbraw/zinc/29/22/76/529292276.db2.gz RTSXWRXMALVWNQ-ZETCQYMHSA-N 0 2 251.359 2.488 20 0 CEADLN CCc1cccc(CC)c1NC(=O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000262621189 535879338 /nfs/dbraw/zinc/87/93/38/535879338.db2.gz FAIBTCLGBOQQFP-NSHDSACASA-N 0 2 292.379 2.155 20 0 CEADLN CCc1cccc(CC)c1NC(=O)C[N@@H+](C)[C@@H](C)C(=O)[O-] ZINC000262621189 535879345 /nfs/dbraw/zinc/87/93/45/535879345.db2.gz FAIBTCLGBOQQFP-NSHDSACASA-N 0 2 292.379 2.155 20 0 CEADLN C[C@H](CC(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1)C1CC1 ZINC000727056581 574445031 /nfs/dbraw/zinc/44/50/31/574445031.db2.gz YBPJNIBVXLEPBS-SECBINFHSA-N 0 2 287.319 2.405 20 0 CEADLN O=C(CNC(=O)C(F)(F)F)OCc1ccc(Cl)cc1 ZINC000753349661 575324232 /nfs/dbraw/zinc/32/42/32/575324232.db2.gz HHGBUWAWZDRAFX-UHFFFAOYSA-N 0 2 295.644 2.062 20 0 CEADLN CC(C)c1cc(C(=O)Nc2nc(C3CC3)no2)on1 ZINC000734879733 574733916 /nfs/dbraw/zinc/73/39/16/574733916.db2.gz UZTUDFILUMGOAP-UHFFFAOYSA-N 0 2 262.269 2.311 20 0 CEADLN CC(C)[N@@H+](Cc1noc(CCCC(=O)[O-])n1)CC1CC1 ZINC000736474379 574789977 /nfs/dbraw/zinc/78/99/77/574789977.db2.gz LOABLTAQWRVXTP-UHFFFAOYSA-N 0 2 281.356 2.097 20 0 CEADLN CC(C)[N@H+](Cc1noc(CCCC(=O)[O-])n1)CC1CC1 ZINC000736474379 574789978 /nfs/dbraw/zinc/78/99/78/574789978.db2.gz LOABLTAQWRVXTP-UHFFFAOYSA-N 0 2 281.356 2.097 20 0 CEADLN Cc1nc([C@H]2CCCC[N@@H+]2CCCCC(=O)[O-])no1 ZINC000738349604 574859056 /nfs/dbraw/zinc/85/90/56/574859056.db2.gz IBRWCFCEYLJYQB-LLVKDONJSA-N 0 2 267.329 2.160 20 0 CEADLN Cc1nc([C@H]2CCCC[N@H+]2CCCCC(=O)[O-])no1 ZINC000738349604 574859058 /nfs/dbraw/zinc/85/90/58/574859058.db2.gz IBRWCFCEYLJYQB-LLVKDONJSA-N 0 2 267.329 2.160 20 0 CEADLN CC(C)c1nc(N2CC[C@@H](NC(=O)[O-])[C@@H](C)C2)cc[nH+]1 ZINC000738879237 574883191 /nfs/dbraw/zinc/88/31/91/574883191.db2.gz DROUXAKZOFJNNX-WDEREUQCSA-N 0 2 278.356 2.082 20 0 CEADLN CC(C)c1nnc(C[N@@H+]2CCC[C@H](CN(C)C(=O)[O-])C2)o1 ZINC000738882327 574883479 /nfs/dbraw/zinc/88/34/79/574883479.db2.gz RFTNBBIVSFGMDT-LLVKDONJSA-N 0 2 296.371 2.015 20 0 CEADLN CC(C)c1nnc(C[N@H+]2CCC[C@H](CN(C)C(=O)[O-])C2)o1 ZINC000738882327 574883482 /nfs/dbraw/zinc/88/34/82/574883482.db2.gz RFTNBBIVSFGMDT-LLVKDONJSA-N 0 2 296.371 2.015 20 0 CEADLN NC(Cc1ccccc1)=[NH+]OCc1cc(C(=O)[O-])co1 ZINC000739184176 574898393 /nfs/dbraw/zinc/89/83/93/574898393.db2.gz NQPBGWJUGCHORK-UHFFFAOYSA-N 0 2 274.276 2.219 20 0 CEADLN C[C@@H]1C[NH+](Cc2cccnc2Cl)C[C@@H](C)N1C(=O)[O-] ZINC000739193606 574899047 /nfs/dbraw/zinc/89/90/47/574899047.db2.gz SYLGTROWSYYJFA-NXEZZACHSA-N 0 2 283.759 2.308 20 0 CEADLN CCN(CCCNc1cc(C)[nH+]c(C2CC2)n1)C(=O)[O-] ZINC000739422510 574917798 /nfs/dbraw/zinc/91/77/98/574917798.db2.gz XAZHZMFDCBPOJJ-UHFFFAOYSA-N 0 2 278.356 2.464 20 0 CEADLN CN(C(=O)[O-])[C@H]1CCC[N@H+](Cc2noc3c2CCCC3)C1 ZINC000739586235 574927888 /nfs/dbraw/zinc/92/78/88/574927888.db2.gz FUKOZLICLPMQND-NSHDSACASA-N 0 2 293.367 2.128 20 0 CEADLN CN(C(=O)[O-])[C@H]1CCC[N@@H+](Cc2noc3c2CCCC3)C1 ZINC000739586235 574927890 /nfs/dbraw/zinc/92/78/90/574927890.db2.gz FUKOZLICLPMQND-NSHDSACASA-N 0 2 293.367 2.128 20 0 CEADLN C[N@H+](CCNC(=O)[O-])Cc1c(F)cccc1Cl ZINC000739698150 574931491 /nfs/dbraw/zinc/93/14/91/574931491.db2.gz UKMUIPRMIZQMCD-UHFFFAOYSA-N 0 2 260.696 2.179 20 0 CEADLN C[N@@H+](CCNC(=O)[O-])Cc1c(F)cccc1Cl ZINC000739698150 574931492 /nfs/dbraw/zinc/93/14/92/574931492.db2.gz UKMUIPRMIZQMCD-UHFFFAOYSA-N 0 2 260.696 2.179 20 0 CEADLN COc1ccc(C[N@@H+]2CCN(C(=O)[O-])C[C@H]2C)cc1F ZINC000739908538 574935832 /nfs/dbraw/zinc/93/58/32/574935832.db2.gz UTXVPGPRENVHDD-SNVBAGLBSA-N 0 2 282.315 2.018 20 0 CEADLN COc1ccc(C[N@H+]2CCN(C(=O)[O-])C[C@H]2C)cc1F ZINC000739908538 574935833 /nfs/dbraw/zinc/93/58/33/574935833.db2.gz UTXVPGPRENVHDD-SNVBAGLBSA-N 0 2 282.315 2.018 20 0 CEADLN COc1ccc(C[N@H+]2C[C@@H](C)N(C(=O)[O-])[C@@H](C)C2)cc1F ZINC000739908858 574936199 /nfs/dbraw/zinc/93/61/99/574936199.db2.gz VLOALJDNMCWJTD-PHIMTYICSA-N 0 2 296.342 2.407 20 0 CEADLN COc1ccc(C[N@@H+]2C[C@@H](C)N(C(=O)[O-])[C@@H](C)C2)cc1F ZINC000739908858 574936201 /nfs/dbraw/zinc/93/62/01/574936201.db2.gz VLOALJDNMCWJTD-PHIMTYICSA-N 0 2 296.342 2.407 20 0 CEADLN O=C([O-])c1ccc(C(=O)Nc2ccc3[nH+]ccn3c2)s1 ZINC000740114447 574942818 /nfs/dbraw/zinc/94/28/18/574942818.db2.gz HKKSCCWQKCVJAO-UHFFFAOYSA-N 0 2 287.300 2.346 20 0 CEADLN O=C([O-])c1coc(C[NH+]2CCC(c3ccn[nH]3)CC2)c1 ZINC000740268209 574950802 /nfs/dbraw/zinc/95/08/02/574950802.db2.gz DRVHOUOBURBSFX-UHFFFAOYSA-N 0 2 275.308 2.081 20 0 CEADLN O=C([O-])NC[C@@H]1CCCC[N@@H+]1Cc1cccnc1Cl ZINC000740621625 574962027 /nfs/dbraw/zinc/96/20/27/574962027.db2.gz DVLRJMNAFLPPQR-NSHDSACASA-N 0 2 283.759 2.357 20 0 CEADLN O=C([O-])NC[C@@H]1CCCC[N@H+]1Cc1cccnc1Cl ZINC000740621625 574962029 /nfs/dbraw/zinc/96/20/29/574962029.db2.gz DVLRJMNAFLPPQR-NSHDSACASA-N 0 2 283.759 2.357 20 0 CEADLN 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274.299 2.122 20 0 CEADLN Cc1c(Cl)ccc2c1CN(Cc1n[nH]c(=O)[nH]1)CC2 ZINC000879769182 651349455 /nfs/dbraw/zinc/34/94/55/651349455.db2.gz OUEMGKBOQDAANZ-UHFFFAOYSA-N 0 2 278.743 2.030 20 0 CEADLN O=C(c1c(O)cc(F)cc1F)N1CC[C@@H](CF)C1 ZINC000881666370 651838320 /nfs/dbraw/zinc/83/83/20/651838320.db2.gz AOAJQUOWZSYSRU-ZETCQYMHSA-N 0 2 259.227 2.102 20 0 CEADLN CC(=O)c1c(Cl)cccc1NCCCc1n[nH]c(=O)[nH]1 ZINC000882038872 651944588 /nfs/dbraw/zinc/94/45/88/651944588.db2.gz NLIFNLUWOWDWBQ-UHFFFAOYSA-N 0 2 294.742 2.411 20 0 CEADLN Cc1noc(C)c1CSCC(=O)NOCC(F)(F)F ZINC000135220092 652953185 /nfs/dbraw/zinc/95/31/85/652953185.db2.gz DHHMIRKENPPRSY-UHFFFAOYSA-N 0 2 298.286 2.135 20 0 CEADLN CC(=O)[C@H]1CCCC[N@@H+]1Cc1[nH]c(C)c(C(=O)[O-])c1C ZINC001140497134 803016993 /nfs/dbraw/zinc/01/69/93/803016993.db2.gz GJRBMCBWSYWUHB-CYBMUJFWSA-N 0 2 278.352 2.273 20 0 CEADLN CC(=O)[C@H]1CCCC[N@H+]1Cc1[nH]c(C)c(C(=O)[O-])c1C ZINC001140497134 803017010 /nfs/dbraw/zinc/01/70/10/803017010.db2.gz 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CC(C)[N@H+](CC(=O)[O-])Cc1nnc(-c2ccccc2)o1 ZINC000037995017 605075559 /nfs/dbraw/zinc/07/55/59/605075559.db2.gz STWNTDKMRUKEOW-UHFFFAOYSA-N 0 2 275.308 2.032 20 0 CEADLN CC(C)[N@@H+](CC(=O)[O-])Cc1nnc(-c2ccccc2)o1 ZINC000037995017 605075566 /nfs/dbraw/zinc/07/55/66/605075566.db2.gz STWNTDKMRUKEOW-UHFFFAOYSA-N 0 2 275.308 2.032 20 0 CEADLN O=C([O-])N1CC[C@@H](Nc2ccc(-n3cc[nH+]c3)c(F)c2)C1 ZINC000831964108 605249006 /nfs/dbraw/zinc/24/90/06/605249006.db2.gz RQSYKDCJOFZQCV-LLVKDONJSA-N 0 2 290.298 2.176 20 0 CEADLN O=C([O-])NC[C@@H]1CCCC[N@@H+]1Cc1ccc(Cl)cn1 ZINC000834216995 605424345 /nfs/dbraw/zinc/42/43/45/605424345.db2.gz AMWWAHNVQXUSJN-LBPRGKRZSA-N 0 2 283.759 2.357 20 0 CEADLN O=C([O-])NC[C@@H]1CCCC[N@H+]1Cc1ccc(Cl)cn1 ZINC000834216995 605424349 /nfs/dbraw/zinc/42/43/49/605424349.db2.gz AMWWAHNVQXUSJN-LBPRGKRZSA-N 0 2 283.759 2.357 20 0 CEADLN O=C([O-])N1CC[C@H]([NH2+][C@@H](Cc2ccccc2)C(F)F)C1 ZINC000834082715 605636134 /nfs/dbraw/zinc/63/61/34/605636134.db2.gz 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CC(C)n1cncc1C[NH2+][C@@]1(C(=O)[O-])CCc2ccccc21 ZINC000901666400 634238661 /nfs/dbraw/zinc/23/86/61/634238661.db2.gz QOHGECRLRFZUGD-KRWDZBQOSA-N 0 2 299.374 2.480 20 0 CEADLN CC(C)n1cncc1C[NH2+][C@H](C)c1ncc(C(=O)[O-])s1 ZINC000901907736 634359207 /nfs/dbraw/zinc/35/92/07/634359207.db2.gz JQVJINDUPFYGME-SECBINFHSA-N 0 2 294.380 2.470 20 0 CEADLN CC(C)n1nccc1C[NH2+][C@H](C)c1ncc(C(=O)[O-])s1 ZINC000901911453 634360402 /nfs/dbraw/zinc/36/04/02/634360402.db2.gz LDERQTSSFXJEFE-SECBINFHSA-N 0 2 294.380 2.470 20 0 CEADLN CCc1noc(NS(=O)(=O)c2cc(C)c(C)s2)n1 ZINC000903130950 634984601 /nfs/dbraw/zinc/98/46/01/634984601.db2.gz NJUOXVRVKULXFE-UHFFFAOYSA-N 0 2 287.366 2.111 20 0 CEADLN O=C([O-])c1cccc2c1OCC[N@H+](Cc1cccnc1)C2 ZINC000903920093 635348975 /nfs/dbraw/zinc/34/89/75/635348975.db2.gz ARJWLMZJDVUEKZ-UHFFFAOYSA-N 0 2 284.315 2.174 20 0 CEADLN O=C([O-])c1cccc2c1OCC[N@@H+](Cc1cccnc1)C2 ZINC000903920093 635348976 /nfs/dbraw/zinc/34/89/76/635348976.db2.gz ARJWLMZJDVUEKZ-UHFFFAOYSA-N 0 2 284.315 2.174 20 0 CEADLN O=C([O-])[C@@H](c1ccccc1)[N@@H+]1CCn2nc(C3CC3)cc2C1 ZINC000903917183 635365599 /nfs/dbraw/zinc/36/55/99/635365599.db2.gz SFFUYDGENFKWIK-MRXNPFEDSA-N 0 2 297.358 2.402 20 0 CEADLN O=C([O-])[C@@H](c1ccccc1)[N@H+]1CCn2nc(C3CC3)cc2C1 ZINC000903917183 635365604 /nfs/dbraw/zinc/36/56/04/635365604.db2.gz SFFUYDGENFKWIK-MRXNPFEDSA-N 0 2 297.358 2.402 20 0 CEADLN Cc1cccc2[nH]c(C[NH2+]CC(F)(F)C(=O)[O-])cc21 ZINC000904032276 635419217 /nfs/dbraw/zinc/41/92/17/635419217.db2.gz LQFDLTJEHZNVKK-UHFFFAOYSA-N 0 2 268.263 2.286 20 0 CEADLN CC[C@H]([NH2+]Cc1cccnc1Cl)c1nc(C(=O)[O-])c[nH]1 ZINC000904063748 635430612 /nfs/dbraw/zinc/43/06/12/635430612.db2.gz CLIOXQITQNVLIQ-VIFPVBQESA-N 0 2 294.742 2.397 20 0 CEADLN CCn1nccc1C[NH2+][C@H](C(=O)[O-])c1cccc(C)c1 ZINC000904264977 635535749 /nfs/dbraw/zinc/53/57/49/635535749.db2.gz SZKXRIJXEUVTHX-AWEZNQCLSA-N 0 2 273.336 2.127 20 0 CEADLN COC(=O)[C@@H](CC1CC1)NC(=O)c1cccc(Cl)c1O ZINC000840499558 635736097 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C[C@@H](C1CC1)[N@H+](Cc1noc(CCCC(=O)[O-])n1)C1CC1 ZINC000736540605 574791405 /nfs/dbraw/zinc/79/14/05/574791405.db2.gz JXUAJWCJWAGTEO-JTQLQIEISA-N 0 2 293.367 2.240 20 0 CEADLN C[C@@H](C1CC1)[N@@H+](Cc1noc(CCCC(=O)[O-])n1)C1CC1 ZINC000736540605 574791406 /nfs/dbraw/zinc/79/14/06/574791406.db2.gz JXUAJWCJWAGTEO-JTQLQIEISA-N 0 2 293.367 2.240 20 0 CEADLN CCCC[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](c2nccs2)C1 ZINC000736979564 574801209 /nfs/dbraw/zinc/80/12/09/574801209.db2.gz PLOJMACEHNOBFN-MNOVXSKESA-N 0 2 284.381 2.160 20 0 CEADLN CCCC[C@H](C(=O)[O-])[N@H+]1CCO[C@H](c2nccs2)C1 ZINC000736979564 574801210 /nfs/dbraw/zinc/80/12/10/574801210.db2.gz PLOJMACEHNOBFN-MNOVXSKESA-N 0 2 284.381 2.160 20 0 CEADLN CC(C)n1cc[nH+]c1CN1C[C@H](C)N(C(=O)[O-])[C@@H](C)C1 ZINC000739187872 574898790 /nfs/dbraw/zinc/89/87/90/574898790.db2.gz KLMNGDSLPDDWMQ-RYUDHWBXSA-N 0 2 280.372 2.037 20 0 CEADLN O=C([O-])/C(=C\c1[nH+]ccn1CC(F)(F)F)c1ccncc1 ZINC000739498977 574921293 /nfs/dbraw/zinc/92/12/93/574921293.db2.gz 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574948607 /nfs/dbraw/zinc/94/86/07/574948607.db2.gz DCUNDZINKKWAAX-NSHDSACASA-N 0 2 269.370 2.074 20 0 CEADLN Cc1nc(C[N@H+]2CCCC[C@H]2CNC(=O)[O-])cs1 ZINC000740217800 574948609 /nfs/dbraw/zinc/94/86/09/574948609.db2.gz DCUNDZINKKWAAX-NSHDSACASA-N 0 2 269.370 2.074 20 0 CEADLN O=C([O-])[C@H](OC(=O)c1ccc2[nH+]ccn2c1)c1ccccc1 ZINC000740300189 574951638 /nfs/dbraw/zinc/95/16/38/574951638.db2.gz SGFYLRPLQWZUGX-CQSZACIVSA-N 0 2 296.282 2.317 20 0 CEADLN O=C([O-])N1CC[C@H](Nc2ccc3ccccc3[nH+]2)C1 ZINC000740505913 574956919 /nfs/dbraw/zinc/95/69/19/574956919.db2.gz GNRGDCHRZBJJPR-NSHDSACASA-N 0 2 257.293 2.399 20 0 CEADLN CCCc1ccccc1NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000742532693 575024136 /nfs/dbraw/zinc/02/41/36/575024136.db2.gz ZBDHJTRPSSHSBC-NSHDSACASA-N 0 2 291.376 2.134 20 0 CEADLN CCCc1ccccc1NC(=O)CC1SC(=N)NC1=O ZINC000742532693 575024138 /nfs/dbraw/zinc/02/41/38/575024138.db2.gz ZBDHJTRPSSHSBC-NSHDSACASA-N 0 2 291.376 2.134 20 0 CEADLN Cc1cscc1NS(=O)(=O)c1cnc(Cl)n1C ZINC000747794079 575175146 /nfs/dbraw/zinc/17/51/46/575175146.db2.gz CRUWNSCVMAMCSQ-UHFFFAOYSA-N 0 2 291.785 2.244 20 0 CEADLN O=C(NCCOc1ccccc1Cl)C(F)(F)F ZINC000752403245 575309554 /nfs/dbraw/zinc/30/95/54/575309554.db2.gz OVXKUZATVAWNSK-UHFFFAOYSA-N 0 2 267.634 2.397 20 0 CEADLN COc1ccccc1[C@@H](C)NCc1ccc(-c2nn[nH]n2)o1 ZINC000821882815 599394410 /nfs/dbraw/zinc/39/44/10/599394410.db2.gz LKNQKNXZKCJOMR-SNVBAGLBSA-N 0 2 299.334 2.319 20 0 CEADLN C[C@@H](CC(=O)[O-])Nc1ccc(N2CCCCC2)c[nH+]1 ZINC000820089429 598217551 /nfs/dbraw/zinc/21/75/51/598217551.db2.gz PZECUPAVISTBRR-NSHDSACASA-N 0 2 263.341 2.347 20 0 CEADLN CC1(C)CO[C@@H](CCNC(=O)C(F)C(F)(F)F)C1 ZINC000894500069 629501537 /nfs/dbraw/zinc/50/15/37/629501537.db2.gz LQRDBUWHKMATMT-JGVFFNPUSA-N 0 2 271.254 2.208 20 0 CEADLN CC1(C)CO[C@@H](CCNC(=O)[C@@H](F)C(F)(F)F)C1 ZINC000894500069 629501541 /nfs/dbraw/zinc/50/15/41/629501541.db2.gz LQRDBUWHKMATMT-JGVFFNPUSA-N 0 2 271.254 2.208 20 0 CEADLN C[C@H]1CN2CCCC[C@H]2C[N@@H+]1Cc1occc1C(=O)[O-] 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O=C(NOC1CCC1)C1(c2cccnc2)CCCC1 ZINC000836800249 638708826 /nfs/dbraw/zinc/70/88/26/638708826.db2.gz USOWKFZCLVXDHK-UHFFFAOYSA-N 0 2 260.337 2.494 20 0 CEADLN CCC[C@@H](C(=O)NO[C@@H](CO)C(C)C)c1ccccn1 ZINC000836892947 638739763 /nfs/dbraw/zinc/73/97/63/638739763.db2.gz HINUFFOGVOULPS-OCCSQVGLSA-N 0 2 280.368 2.030 20 0 CEADLN CC(C)[C@@H](CO)ONC(=O)[C@@]1(C)CCCc2ccccc21 ZINC000836896516 638741751 /nfs/dbraw/zinc/74/17/51/638741751.db2.gz JPBOWOCXRVPAJO-WBVHZDCISA-N 0 2 291.391 2.345 20 0 CEADLN CC(C)[C@H](CO)ONC(=O)C1(c2ccc(Cl)cc2)CC1 ZINC000836902222 638745120 /nfs/dbraw/zinc/74/51/20/638745120.db2.gz MVLTVXNMOSARJM-ZDUSSCGKSA-N 0 2 297.782 2.436 20 0 CEADLN C[C@@H](Cc1cnn(C)c1)NC(=O)c1cccc(Cl)c1O ZINC000836981509 639002939 /nfs/dbraw/zinc/00/29/39/639002939.db2.gz YXEJEZQGIYYERG-VIFPVBQESA-N 0 2 293.754 2.140 20 0 CEADLN COCC1(C(=O)NOCc2ccccc2)CCCC1 ZINC000837315799 639181200 /nfs/dbraw/zinc/18/12/00/639181200.db2.gz DUZNWTFLOVIPIR-UHFFFAOYSA-N 0 2 263.337 2.441 20 0 CEADLN 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