smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(OCc2nnc(NN)s2)c(Br)c1 ZINC000087694160 185230746 /nfs/dbraw/zinc/23/07/46/185230746.db2.gz KUGHUNPATNDWSF-UHFFFAOYSA-N 0 2 315.196 2.474 10 0 DEAELN CCc1[nH+]c2ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)cn2c1C ZINC000071540673 190989607 /nfs/dbraw/zinc/98/96/07/190989607.db2.gz OUQHGKPLROCPHK-BONVTDFDSA-N 0 2 317.389 2.434 10 0 DEAELN C[C@@H]1CCC[C@H](C)N1Nc1nc(Cl)nc(-n2cccn2)n1 ZINC000149647088 186052026 /nfs/dbraw/zinc/05/20/26/186052026.db2.gz XYFAOVYJLASBFR-AOOOYVTPSA-N 0 2 307.789 2.301 10 0 DEAELN C[C@H](C1CC1)n1c(=O)[nH]c(O)c(-c2ccc(Cl)cc2)c1=O ZINC000163852953 186140361 /nfs/dbraw/zinc/14/03/61/186140361.db2.gz HEFRTUKYEBZNDX-PRHODGIISA-N 0 2 306.749 2.301 10 0 DEAELN C[C@H](C1CC1)n1c(O)c(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000163852953 186140362 /nfs/dbraw/zinc/14/03/62/186140362.db2.gz HEFRTUKYEBZNDX-PRHODGIISA-N 0 2 306.749 2.301 10 0 DEAELN Cc1cc(Br)oc1C(=O)N1CC[C@@H](C)[C@@H](O)C1 ZINC000089431696 355533104 /nfs/dbraw/zinc/53/31/04/355533104.db2.gz BHUXVIMHKSPJKG-APPZFPTMSA-N 0 2 302.168 2.193 10 0 DEAELN Cc1ccnc(Nc2nc(-c3c[nH]nc3N(C)C)cs2)n1 ZINC000139509584 355877612 /nfs/dbraw/zinc/87/76/12/355877612.db2.gz OLEPPVCJOSFVTI-UHFFFAOYSA-N 0 2 301.379 2.441 10 0 DEAELN O=C(Nc1ccc2nn[nH]c2c1)c1cnn(CCC(F)(F)F)c1 ZINC000183116480 356160827 /nfs/dbraw/zinc/16/08/27/356160827.db2.gz BNKBWCWHDMAVMY-UHFFFAOYSA-N 0 2 324.266 2.359 10 0 DEAELN O=C([O-])CC1C[NH+](Cc2ccc(F)c(Br)c2)C1 ZINC000081743966 192318717 /nfs/dbraw/zinc/31/87/17/192318717.db2.gz DPECGPPHWHQVPK-UHFFFAOYSA-N 0 2 302.143 2.495 10 0 DEAELN CO[C@@H]1CN(C(=O)C2=NN(c3ccccc3)CC2=O)CC[C@H]1C ZINC000188063169 200187906 /nfs/dbraw/zinc/18/79/06/200187906.db2.gz FCPHHUINNYSMNC-IUODEOHRSA-N 0 2 315.373 2.075 10 0 DEAELN COc1ccc(S(=O)(=O)Nc2ccnn2[C@@H](C)C2CC2)cn1 ZINC000194800699 201290280 /nfs/dbraw/zinc/29/02/80/201290280.db2.gz DBUSHPDIPYKLOM-JTQLQIEISA-N 0 2 322.390 2.059 10 0 DEAELN C[N@@H+]1CCO[C@H](COc2c(Cl)cc(Cl)cc2C(=O)[O-])C1 ZINC000092057119 193149744 /nfs/dbraw/zinc/14/97/44/193149744.db2.gz AOWNAHGCFAEBNJ-VIFPVBQESA-N 0 2 320.172 2.401 10 0 DEAELN C[N@H+]1CCO[C@H](COc2c(Cl)cc(Cl)cc2C(=O)[O-])C1 ZINC000092057119 193149745 /nfs/dbraw/zinc/14/97/45/193149745.db2.gz AOWNAHGCFAEBNJ-VIFPVBQESA-N 0 2 320.172 2.401 10 0 DEAELN Cc1ccc(NC(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)c(C)[nH+]1 ZINC000094666703 193390687 /nfs/dbraw/zinc/39/06/87/193390687.db2.gz LPCAMYFPBQOXSZ-LLVKDONJSA-N 0 2 305.256 2.226 10 0 DEAELN Cc1ccccc1[C@@H](NC(=O)CCCC(=O)[O-])c1[nH+]ccn1C ZINC000041537381 183199791 /nfs/dbraw/zinc/19/97/91/183199791.db2.gz DVLNFCYRRKDHCB-MRXNPFEDSA-N 0 2 315.373 2.189 10 0 DEAELN O=C(Nc1nccs1)c1csc(Nc2ncccn2)n1 ZINC000056924405 184021559 /nfs/dbraw/zinc/02/15/59/184021559.db2.gz LHRCFHBZPHQBNU-UHFFFAOYSA-N 0 2 304.360 2.386 10 0 DEAELN CNC(=O)c1ccc(NC(=O)c2c(O)cc(F)cc2F)cc1 ZINC000066043739 184385456 /nfs/dbraw/zinc/38/54/56/184385456.db2.gz NSHZGDBNZDEDEK-UHFFFAOYSA-N 0 2 306.268 2.282 10 0 DEAELN COC(=O)[C@H]1CC[C@@H](NC(=O)c2cc(F)cc(Cl)c2O)C1 ZINC000193256173 291881961 /nfs/dbraw/zinc/88/19/61/291881961.db2.gz DCLYFFMSPAGOQO-IONNQARKSA-N 0 2 315.728 2.256 10 0 DEAELN CCc1c(O)n(-c2ccccc2Br)c(=O)[nH]c1=O ZINC000156612806 197127098 /nfs/dbraw/zinc/12/70/98/197127098.db2.gz DRBTZSFICKURGM-ZETCQYMHSA-N 0 2 311.135 2.058 10 0 DEAELN CC(C)CC1(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CCC1 ZINC000559275874 291912391 /nfs/dbraw/zinc/91/23/91/291912391.db2.gz MOIRHWWFOUVXMS-GFCCVEGCSA-N 0 2 306.410 2.433 10 0 DEAELN Cc1ncc(S(=O)(=O)Nc2cccc(-c3nc[nH]n3)c2)s1 ZINC000373091049 133377458 /nfs/dbraw/zinc/37/74/58/133377458.db2.gz TWDWWUGVERQOGZ-UHFFFAOYSA-N 0 2 321.387 2.037 10 0 DEAELN CCn1cc(NS(=O)(=O)c2ccc(C(F)(F)F)nc2)cn1 ZINC000181219036 144901645 /nfs/dbraw/zinc/90/16/45/144901645.db2.gz VCMYEHLDHYTERU-UHFFFAOYSA-N 0 2 320.296 2.118 10 0 DEAELN C[C@@H]1C(=O)NCCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000188071393 145006606 /nfs/dbraw/zinc/00/66/06/145006606.db2.gz GTYTVNVYBQYFBD-SSDOTTSWSA-N 0 2 317.172 2.050 10 0 DEAELN Cc1cn2cc(NC(=O)N3C[C@H](C)C[C@@H](C(=O)[O-])C3)ccc2[nH+]1 ZINC000263170238 145332271 /nfs/dbraw/zinc/33/22/71/145332271.db2.gz RYZHOQKQHZUNIQ-ZYHUDNBSSA-N 0 2 316.361 2.217 10 0 DEAELN C[C@@H](NC(=O)Nc1ccccc1)C(=O)Nc1ccc2nn[nH]c2c1 ZINC000153493997 402148949 /nfs/dbraw/zinc/14/89/49/402148949.db2.gz KGOQIEOXNNXWRY-SNVBAGLBSA-N 0 2 324.344 2.107 10 0 DEAELN O=S(=O)(Nc1ccncc1)c1ccc(C(F)(F)F)nc1 ZINC000181312006 402641258 /nfs/dbraw/zinc/64/12/58/402641258.db2.gz FBVBMWNWUJZRGX-UHFFFAOYSA-N 0 2 303.265 2.296 10 0 DEAELN O=C(N[C@H]1CCC[C@@H]1CCO)c1cc(F)c(O)c(Cl)c1 ZINC000192591297 402739417 /nfs/dbraw/zinc/73/94/17/402739417.db2.gz BAQGKMPUBFDJOW-PELKAZGASA-N 0 2 301.745 2.466 10 0 DEAELN C[C@@H](C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1)c1cccnc1 ZINC000174477540 402742822 /nfs/dbraw/zinc/74/28/22/402742822.db2.gz BHWSRDJTZRZJEV-SNVBAGLBSA-N 0 2 310.313 2.167 10 0 DEAELN CCC(CC)NC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000192987429 402759778 /nfs/dbraw/zinc/75/97/78/402759778.db2.gz UXQXIEVQMIWYKY-UHFFFAOYSA-N 0 2 308.407 2.315 10 0 DEAELN CN(C)c1ncc(NC(=O)c2cc(F)c(O)c(Cl)c2)cn1 ZINC000184516440 402848242 /nfs/dbraw/zinc/84/82/42/402848242.db2.gz GWDPCAGUOSODQN-UHFFFAOYSA-N 0 2 310.716 2.293 10 0 DEAELN COCc1nnc([C@H]2CCCCN2C(=O)c2ccoc2C)[nH]1 ZINC000408473308 405215822 /nfs/dbraw/zinc/21/58/22/405215822.db2.gz HNTWANAAMDVXHS-GFCCVEGCSA-N 0 2 304.350 2.220 10 0 DEAELN CC(C)(C)[C@@H]1OCCC[C@H]1CNS(=O)(=O)CC(F)(F)F ZINC000408308850 405168698 /nfs/dbraw/zinc/16/86/98/405168698.db2.gz LIDAPSZGUAEYCA-VHSXEESVSA-N 0 2 317.373 2.309 10 0 DEAELN CCOc1cccc2c1[nH+]cc(C(=O)[O-])c2N1CCOCC1 ZINC000032500228 286575730 /nfs/dbraw/zinc/57/57/30/286575730.db2.gz KERJLWKWTFHMKL-UHFFFAOYSA-N 0 2 302.330 2.168 10 0 DEAELN O=C(c1cc2c(s1)CCC2)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000519005433 406173878 /nfs/dbraw/zinc/17/38/78/406173878.db2.gz XQQFATZCXJFGNS-SNVBAGLBSA-N 0 2 318.402 2.080 10 0 DEAELN O=C1NC(=O)N(c2ccc3cc(Br)ccc3c2)C1=O ZINC000130872882 196118350 /nfs/dbraw/zinc/11/83/50/196118350.db2.gz HVIWODYIUXMQBY-UHFFFAOYSA-N 0 2 319.114 2.185 10 0 DEAELN COCC[N@H+](CC(=O)[O-])[C@H](C)c1ccc(Br)o1 ZINC000132575839 196267482 /nfs/dbraw/zinc/26/74/82/196267482.db2.gz XOTIFQIACBYDNF-MRVPVSSYSA-N 0 2 306.156 2.136 10 0 DEAELN COCC[N@@H+](CC(=O)[O-])[C@H](C)c1ccc(Br)o1 ZINC000132575839 196267484 /nfs/dbraw/zinc/26/74/84/196267484.db2.gz XOTIFQIACBYDNF-MRVPVSSYSA-N 0 2 306.156 2.136 10 0 DEAELN O=C(NCc1nc2cccnc2[nH]1)c1cc(F)c(O)c(Cl)c1 ZINC000194235443 225176274 /nfs/dbraw/zinc/17/62/74/225176274.db2.gz USJOGNLGNJUNJC-UHFFFAOYSA-N 0 2 320.711 2.386 10 0 DEAELN Cn1ccnc1COc1ccc(CSc2n[nH]c(=O)[nH]2)cc1 ZINC000194628308 225184300 /nfs/dbraw/zinc/18/43/00/225184300.db2.gz HPFWZBWSVJOIKM-UHFFFAOYSA-N 0 2 317.374 2.115 10 0 DEAELN Cc1cccc(S(=O)(=O)Nc2cc([C@@H]3CCCO3)[nH]n2)c1 ZINC000516698053 269367472 /nfs/dbraw/zinc/36/74/72/269367472.db2.gz HOAIDCFEAMSCCZ-ZDUSSCGKSA-N 0 2 307.375 2.370 10 0 DEAELN CC(C)N(C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CC1)c1ccccc1 ZINC000263300331 279274319 /nfs/dbraw/zinc/27/43/19/279274319.db2.gz DCPOQDYPBOUUMT-ZDUSSCGKSA-N 0 2 304.390 2.366 10 0 DEAELN CC(C)N(C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CC1)c1ccccc1 ZINC000263300331 279274321 /nfs/dbraw/zinc/27/43/21/279274321.db2.gz DCPOQDYPBOUUMT-ZDUSSCGKSA-N 0 2 304.390 2.366 10 0 DEAELN C[C@@H](C[S@@](C)=O)N(C)C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000189921451 534214618 /nfs/dbraw/zinc/21/46/18/534214618.db2.gz CYUMRACDVHOAOA-ZDVLTJLQSA-N 0 2 307.774 2.024 10 0 DEAELN COC(=O)c1cncc(NC(=O)c2cc(F)c(O)c(F)c2)c1 ZINC000186876733 534311390 /nfs/dbraw/zinc/31/13/90/534311390.db2.gz ZXJSLHCTEOPOMF-UHFFFAOYSA-N 0 2 308.240 2.104 10 0 DEAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1C[C@@H](C)OC(C)(C)C1)c2=O ZINC000194655656 534397650 /nfs/dbraw/zinc/39/76/50/534397650.db2.gz FCSUZVVCNQLZBI-LLVKDONJSA-N 0 2 315.373 2.283 10 0 DEAELN Cc1ccc2c(n1)[nH]cc(C(=O)NCc1ccncc1C)c2=O ZINC000189840347 534401740 /nfs/dbraw/zinc/40/17/40/534401740.db2.gz XSAXHNDCCDIMIT-UHFFFAOYSA-N 0 2 308.341 2.277 10 0 DEAELN O=C(NC[C@@H](O)c1cccc(F)c1)c1c(O)cc(F)cc1F ZINC000195315886 685094733 /nfs/dbraw/zinc/09/47/33/685094733.db2.gz FLYZETCEVNGDCA-CYBMUJFWSA-N 0 2 311.259 2.273 10 0 DEAELN CN1C[C@H](C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CC1=O ZINC000701184927 1144709826 /nfs/dbraw/zinc/70/98/26/1144709826.db2.gz UEDKCEWXXCFHQY-ZCFIWIBFSA-N 0 2 303.145 2.116 10 0 DEAELN O=S(=O)(Nc1cc(Cl)ccn1)c1c[nH]c2ncccc12 ZINC000088329945 185246020 /nfs/dbraw/zinc/24/60/20/185246020.db2.gz OSGUYEPJSGATQO-UHFFFAOYSA-N 0 2 308.750 2.412 10 0 DEAELN Cc1n[nH]c2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc12 ZINC000133684912 186007098 /nfs/dbraw/zinc/00/70/98/186007098.db2.gz MKZKLGYYEOAJPO-UHFFFAOYSA-N 0 2 319.390 2.022 10 0 DEAELN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(C)[nH]nc2c1 ZINC000133684912 186007099 /nfs/dbraw/zinc/00/70/99/186007099.db2.gz MKZKLGYYEOAJPO-UHFFFAOYSA-N 0 2 319.390 2.022 10 0 DEAELN O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccon1)CCC3 ZINC000149072584 186046773 /nfs/dbraw/zinc/04/67/73/186046773.db2.gz HFFQJNDEAKKBRS-UHFFFAOYSA-N 0 2 305.384 2.272 10 0 DEAELN CCCc1c(O)[nH]c(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000164034314 186146374 /nfs/dbraw/zinc/14/63/74/186146374.db2.gz BEKMIYFOSZHHIE-LBPRGKRZSA-N 0 2 308.765 2.377 10 0 DEAELN CC(C)c1c(O)[nH]c(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000164034849 186146480 /nfs/dbraw/zinc/14/64/80/186146480.db2.gz AZZXGQAHSKYYCF-UHFFFAOYSA-N 0 2 308.765 2.262 10 0 DEAELN CC(C)c1c(O)n(CCc2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000164034849 186146482 /nfs/dbraw/zinc/14/64/82/186146482.db2.gz AZZXGQAHSKYYCF-UHFFFAOYSA-N 0 2 308.765 2.262 10 0 DEAELN CC1(C)C[C@H]1n1c(=O)[nH]c(O)c(-c2ccc(Cl)cc2)c1=O ZINC000164032376 186146516 /nfs/dbraw/zinc/14/65/16/186146516.db2.gz RFMHWHJWVMDTCT-MNOVXSKESA-N 0 2 306.749 2.301 10 0 DEAELN CC1(C)C[C@H]1n1c(O)c(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000164032376 186146518 /nfs/dbraw/zinc/14/65/18/186146518.db2.gz RFMHWHJWVMDTCT-MNOVXSKESA-N 0 2 306.749 2.301 10 0 DEAELN CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nncc(=O)[nH]1 ZINC000005237847 181219938 /nfs/dbraw/zinc/21/99/38/181219938.db2.gz DXJLAOOPUFNEEP-SNVBAGLBSA-N 0 2 318.402 2.155 10 0 DEAELN Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nncc(=O)[nH]2)c(C)c1 ZINC000005237845 181219680 /nfs/dbraw/zinc/21/96/80/181219680.db2.gz JZACWMFDMWRXLA-LLVKDONJSA-N 0 2 318.402 2.209 10 0 DEAELN C[C@H](O)c1csc(NS(=O)(=O)c2ccccc2F)n1 ZINC000080836873 192195517 /nfs/dbraw/zinc/19/55/17/192195517.db2.gz JFOVCTBDMZPEEF-ZETCQYMHSA-N 0 2 302.352 2.136 10 0 DEAELN Cn1cnnc1[C@@H]1CCCN1C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000195040692 201330303 /nfs/dbraw/zinc/33/03/03/201330303.db2.gz FSZYHMWHYBPHES-NSHDSACASA-N 0 2 324.743 2.291 10 0 DEAELN Cc1ccc(NS(=O)(=O)c2cc(N)c(F)cc2F)c(C)n1 ZINC000094663875 193390784 /nfs/dbraw/zinc/39/07/84/193390784.db2.gz WBZKUESDUBOKLT-UHFFFAOYSA-N 0 2 313.329 2.360 10 0 DEAELN CCNc1ncccc1S(=O)(=O)Nc1ccc(C)nc1C ZINC000094667041 193390835 /nfs/dbraw/zinc/39/08/35/193390835.db2.gz XOMVKPLSAMZKFK-UHFFFAOYSA-N 0 2 306.391 2.326 10 0 DEAELN COc1ccccc1NS(=O)(=O)c1ccccc1C(N)=S ZINC000021516680 182277237 /nfs/dbraw/zinc/27/72/37/182277237.db2.gz QYISREUFFQOGQF-UHFFFAOYSA-N 0 2 322.411 2.130 10 0 DEAELN Cc1nc(-c2ccc(NS(=O)(=O)c3cn[nH]c3)cc2)co1 ZINC000040809804 183136991 /nfs/dbraw/zinc/13/69/91/183136991.db2.gz WXTKTCPTJVKTTL-UHFFFAOYSA-N 0 2 304.331 2.174 10 0 DEAELN O=C(c1cc(F)c(F)c(O)c1F)N(CCO)C1CCCC1 ZINC000042515024 183279016 /nfs/dbraw/zinc/27/90/16/183279016.db2.gz CNLWJPLZXUHFCA-UHFFFAOYSA-N 0 2 303.280 2.187 10 0 DEAELN C[S@](=O)CCn1c2c(cccc2C(=O)[O-])[nH+]c1C(C)(C)C ZINC000158909984 197310167 /nfs/dbraw/zinc/31/01/67/197310167.db2.gz HLEXMGXGFPAHCP-OAQYLSRUSA-N 0 2 308.403 2.411 10 0 DEAELN CCO[C@@H](c1nc(O)c(Br)c(=O)[nH]1)C(C)(C)C ZINC000158192010 197251033 /nfs/dbraw/zinc/25/10/33/197251033.db2.gz ISTDWUXARAMPGX-ZETCQYMHSA-N 0 2 305.172 2.362 10 0 DEAELN Cn1cc[nH+]c1Cn1c(SCC(=O)[O-])ncc1C(C)(C)C ZINC000156511916 197119269 /nfs/dbraw/zinc/11/92/69/197119269.db2.gz OVKYKKYPYMRLSK-UHFFFAOYSA-N 0 2 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305.359 2.150 10 0 DEAELN O=S(=O)(Nc1ccc2[nH]ccc2c1)c1cnc(Cl)nc1 ZINC000040802509 183136036 /nfs/dbraw/zinc/13/60/36/183136036.db2.gz GTMBGGWVUABAHL-UHFFFAOYSA-N 0 2 308.750 2.412 10 0 DEAELN COC(=O)c1cc(=O)c2cc(OCC(F)(F)F)ccc2[nH]1 ZINC000109596730 194275694 /nfs/dbraw/zinc/27/56/94/194275694.db2.gz DQPVOYNVXREINI-UHFFFAOYSA-N 0 2 301.220 2.256 10 0 DEAELN CNc1ccccc1S(=O)(=O)Nc1nc2ccccc2[nH]1 ZINC000110539077 194337714 /nfs/dbraw/zinc/33/77/14/194337714.db2.gz UTBBEVNQBANBAO-UHFFFAOYSA-N 0 2 302.359 2.405 10 0 DEAELN O=S(=O)(Nc1ncc[nH]1)c1cccc(OC(F)(F)F)c1 ZINC000110537627 194338513 /nfs/dbraw/zinc/33/85/13/194338513.db2.gz OFSFFUDVXRTUAU-UHFFFAOYSA-N 0 2 307.253 2.109 10 0 DEAELN CC(=O)N1CCCC[C@H]1C(=O)N1CCO[C@H](c2cccs2)C1 ZINC000285668991 218571456 /nfs/dbraw/zinc/57/14/56/218571456.db2.gz MWJABMQPSHMHSK-KBPBESRZSA-N 0 2 322.430 2.049 10 0 DEAELN O=S(=O)(Nc1c[nH]nc1-c1ccccn1)c1cccs1 ZINC000119834677 195045047 /nfs/dbraw/zinc/04/50/47/195045047.db2.gz QOUOIJWTFDNMRC-UHFFFAOYSA-N 0 2 306.372 2.334 10 0 DEAELN O=C([O-])c1cccc2[nH+]c(NC3CCS(=O)CC3)ccc21 ZINC000158392276 197268432 /nfs/dbraw/zinc/26/84/32/197268432.db2.gz XLWIVEUEXZGXQY-UHFFFAOYSA-N 0 2 304.371 2.256 10 0 DEAELN CO[C@@H]1CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)CC[C@H]1C ZINC000189817790 533469135 /nfs/dbraw/zinc/46/91/35/533469135.db2.gz ARXQRPBXWKTIDG-QMTHXVAHSA-N 0 2 315.373 2.141 10 0 DEAELN O=c1[nH]nc(S[C@H]2CCN(c3ccc(Cl)cc3)C2=O)[nH]1 ZINC000187634637 145002211 /nfs/dbraw/zinc/00/22/11/145002211.db2.gz AZMQBVGDDUECJX-VIFPVBQESA-N 0 2 310.766 2.061 10 0 DEAELN CCc1cccc(CC)c1NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187630608 145002251 /nfs/dbraw/zinc/00/22/51/145002251.db2.gz PFCFTJVRBSRYCL-UHFFFAOYSA-N 0 2 306.391 2.366 10 0 DEAELN Cc1cc(N2C[C@@H](C)C[C@H](C(=O)[O-])C2)nc(-c2ccncc2)[nH+]1 ZINC000263131531 145328075 /nfs/dbraw/zinc/32/80/75/145328075.db2.gz FXXVNEHVFKYVSX-FZMZJTMJSA-N 0 2 312.373 2.394 10 0 DEAELN C[C@]1(C(=O)N=c2nc(-c3ccsc3)[nH]s2)CCCNC1=O ZINC000330300475 145384759 /nfs/dbraw/zinc/38/47/59/145384759.db2.gz IMCOTRZYRUYLKK-ZDUSSCGKSA-N 0 2 322.415 2.384 10 0 DEAELN Cc1ccc2c(n1)[nH]cc(C(=O)N(C)Cc1cccnc1)c2=O ZINC000097405667 402124303 /nfs/dbraw/zinc/12/43/03/402124303.db2.gz YZJIKVSUGPECJU-UHFFFAOYSA-N 0 2 308.341 2.311 10 0 DEAELN Cc1ccc(S(O)=CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000107945819 402243710 /nfs/dbraw/zinc/24/37/10/402243710.db2.gz KUEQCKJERCXYNL-WJONJSRFSA-N 0 2 321.442 2.273 10 0 DEAELN Cc1ccc(NC(=O)C[C@H](O)C(C)C)cc1N1CCOC1=O ZINC000161748108 402397456 /nfs/dbraw/zinc/39/74/56/402397456.db2.gz YTSDHKIMOTVIDE-AWEZNQCLSA-N 0 2 306.362 2.297 10 0 DEAELN Cc1cccc(C(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)c1O ZINC000170748164 402520145 /nfs/dbraw/zinc/52/01/45/402520145.db2.gz MWSWHVCTAQJFHO-UHFFFAOYSA-N 0 2 311.297 2.296 10 0 DEAELN Cn1cc([C@H]2CCCN2Cc2nc(=O)c3sccc3[nH]2)cn1 ZINC000171413368 402585563 /nfs/dbraw/zinc/58/55/63/402585563.db2.gz YTDBNBSTSWMHOY-GFCCVEGCSA-N 0 2 315.402 2.055 10 0 DEAELN COC(=O)C(C)(C)CNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184492680 402847053 /nfs/dbraw/zinc/84/70/53/402847053.db2.gz OJJXXTUBXZCCOB-UHFFFAOYSA-N 0 2 303.717 2.114 10 0 DEAELN O=c1nc(Cc2nn[nH]n2)[nH]c2scc(-c3ccccc3)c21 ZINC000408494054 403816924 /nfs/dbraw/zinc/81/69/24/403816924.db2.gz BPSVNCKSWGDJCU-UHFFFAOYSA-N 0 2 310.342 2.168 10 0 DEAELN O=S(=O)(Nc1cc([C@H]2CCCO2)[nH]n1)c1ccc(F)cc1 ZINC000567536957 292320313 /nfs/dbraw/zinc/32/03/13/292320313.db2.gz VWCXPLGGEIGQPE-GFCCVEGCSA-N 0 2 311.338 2.201 10 0 DEAELN C[C@H](CC[S@](C)=O)n1c(=O)c2sccc2[nH]c1=S ZINC000129009344 196011675 /nfs/dbraw/zinc/01/16/75/196011675.db2.gz LWCOQHOFGUYPNM-LWESTGQBSA-N 0 2 302.446 2.076 10 0 DEAELN O=C(Nc1ccc2cc(Br)ccc2c1)c1nn[nH]n1 ZINC000130878459 196118661 /nfs/dbraw/zinc/11/86/61/196118661.db2.gz SHZACOQOTBHCAU-UHFFFAOYSA-N 0 2 318.134 2.368 10 0 DEAELN CO[C@H]1CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)CC[C@@H]1C ZINC000189817810 225064949 /nfs/dbraw/zinc/06/49/49/225064949.db2.gz ARXQRPBXWKTIDG-HZMBPMFUSA-N 0 2 315.373 2.141 10 0 DEAELN O=C(N[C@@H]1Cc2ccccc2[C@H]1O)c1cc(F)c(F)c(O)c1F ZINC000183340938 303911199 /nfs/dbraw/zinc/91/11/99/303911199.db2.gz VOLUZHBEEBLTRI-BXUZGUMPSA-N 0 2 323.270 2.198 10 0 DEAELN COc1ccccc1[C@H](O)CNC(=O)c1cc(F)c(O)c(F)c1 ZINC000186867533 636577547 /nfs/dbraw/zinc/57/75/47/636577547.db2.gz IWAFIQCKIPZHIH-CYBMUJFWSA-N 0 2 323.295 2.142 10 0 DEAELN CN(C(=O)CC1SC(=N)NC1=O)c1cccc2ccccc21 ZINC000742578808 638079157 /nfs/dbraw/zinc/07/91/57/638079157.db2.gz QPIQQETWLVIOFJ-CYBMUJFWSA-N 0 2 313.382 2.359 10 0 DEAELN COc1ccc([C@H](NC(=O)C(F)(F)F)c2nccn2C)cc1 ZINC000169813265 639823489 /nfs/dbraw/zinc/82/34/89/639823489.db2.gz QCTKUPQOWDLYGL-NSHDSACASA-N 0 2 313.279 2.197 10 0 DEAELN COc1cccc([C@@H](O)CNC(=O)c2c(O)cc(F)cc2F)c1 ZINC000171875497 646715581 /nfs/dbraw/zinc/71/55/81/646715581.db2.gz TZGYYKHKNWLLTQ-AWEZNQCLSA-N 0 2 323.295 2.142 10 0 DEAELN CCn1c[nH+]cc1[C@@H](CC(=O)[O-])NC(=O)OCc1ccccc1 ZINC000230217388 646723693 /nfs/dbraw/zinc/72/36/93/646723693.db2.gz NKIQJWNNNUQGHK-CYBMUJFWSA-N 0 2 317.345 2.345 10 0 DEAELN COCCS(=O)(=O)Nc1cc(-c2cc(C)cc(C)c2)[nH]n1 ZINC000153220799 282164847 /nfs/dbraw/zinc/16/48/47/282164847.db2.gz CHNHJDBDJZBZEB-UHFFFAOYSA-N 0 2 309.391 2.082 10 0 DEAELN COCC[S@@](=O)CC(=O)c1ccc(Br)cc1 ZINC000082744261 185201959 /nfs/dbraw/zinc/20/19/59/185201959.db2.gz OEHGVGXWHDRLOQ-INIZCTEOSA-N 0 2 305.193 2.027 10 0 DEAELN O=C([O-])c1c(Cl)cccc1NC(=O)NCCc1c[nH+]c[nH]1 ZINC000087545835 185228054 /nfs/dbraw/zinc/22/80/54/185228054.db2.gz SMWJCUSAKZEYHP-UHFFFAOYSA-N 0 2 308.725 2.126 10 0 DEAELN O=C([O-])c1c(Cl)cccc1NC(=O)NCCc1c[nH]c[nH+]1 ZINC000087545835 185228055 /nfs/dbraw/zinc/22/80/55/185228055.db2.gz SMWJCUSAKZEYHP-UHFFFAOYSA-N 0 2 308.725 2.126 10 0 DEAELN CC(C)c1cccc(S(=O)(=O)Nc2nc3ncccn3n2)c1 ZINC000173999612 282192241 /nfs/dbraw/zinc/19/22/41/282192241.db2.gz CFMWRJXUVCYBAM-UHFFFAOYSA-N 0 2 317.374 2.049 10 0 DEAELN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc2c(c1)NCCC2 ZINC000069053172 190794552 /nfs/dbraw/zinc/79/45/52/190794552.db2.gz OUCRNOWFQHKNFV-UHFFFAOYSA-N 0 2 306.391 2.185 10 0 DEAELN CN(C)c1cccc(CNC(=O)c2c(O)cc(F)cc2F)n1 ZINC000154921270 539555879 /nfs/dbraw/zinc/55/58/79/539555879.db2.gz TYHAWLVGBJZLKH-UHFFFAOYSA-N 0 2 307.300 2.061 10 0 DEAELN COc1cc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc2c1OCO2 ZINC000188415171 539682330 /nfs/dbraw/zinc/68/23/30/539682330.db2.gz IRMPPCCTXDCQMQ-AWEZNQCLSA-N 0 2 315.373 2.285 10 0 DEAELN CN(C)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000071528468 190988393 /nfs/dbraw/zinc/98/83/93/190988393.db2.gz UKCFDZYQJWPNQY-UHFFFAOYSA-N 0 2 323.356 2.291 10 0 DEAELN C[C@@H]1CCC[C@@H](C)N1Nc1nc(Cl)nc(-n2cccn2)n1 ZINC000149647493 186051627 /nfs/dbraw/zinc/05/16/27/186051627.db2.gz XYFAOVYJLASBFR-NXEZZACHSA-N 0 2 307.789 2.301 10 0 DEAELN CC1(C)C[C@@H]1n1c(=O)[nH]c(O)c(-c2ccc(Cl)cc2)c1=O ZINC000164032084 186146264 /nfs/dbraw/zinc/14/62/64/186146264.db2.gz RFMHWHJWVMDTCT-WDEREUQCSA-N 0 2 306.749 2.301 10 0 DEAELN CC1(C)C[C@@H]1n1c(O)c(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000164032084 186146266 /nfs/dbraw/zinc/14/62/66/186146266.db2.gz RFMHWHJWVMDTCT-WDEREUQCSA-N 0 2 306.749 2.301 10 0 DEAELN O=C(Nc1ccc([C@H]2OC(=O)NC2=O)cc1)NC1CCCC1 ZINC000074903277 191384082 /nfs/dbraw/zinc/38/40/82/191384082.db2.gz CPRVXCAHRNNVMC-GFCCVEGCSA-N 0 2 303.318 2.058 10 0 DEAELN O=C(Nc1ccc([C@H]2OC(=O)NC2=O)cc1)NC1CCCCC1 ZINC000074903261 191384386 /nfs/dbraw/zinc/38/43/86/191384386.db2.gz OFLVMSFLHZBZRJ-CYBMUJFWSA-N 0 2 317.345 2.448 10 0 DEAELN COc1ccc2cc(C(=O)N3CC[C@H](C)[C@@H](O)C3)c(C)nc2c1 ZINC000089431300 355533072 /nfs/dbraw/zinc/53/30/72/355533072.db2.gz PZMOPDAWMLVQEW-GTNSWQLSSA-N 0 2 314.385 2.395 10 0 DEAELN Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nncc(=O)[nH]1 ZINC000005237835 181219601 /nfs/dbraw/zinc/21/96/01/181219601.db2.gz RFZQUWGOUAOBAK-MRVPVSSYSA-N 0 2 324.793 2.246 10 0 DEAELN C[C@@H](O)c1csc(NS(=O)(=O)c2ccccc2F)n1 ZINC000080836877 192195404 /nfs/dbraw/zinc/19/54/04/192195404.db2.gz JFOVCTBDMZPEEF-SSDOTTSWSA-N 0 2 302.352 2.136 10 0 DEAELN C[C@@H](O)c1csc(NS(=O)(=O)c2ccc(F)c(F)c2)n1 ZINC000080837115 192195427 /nfs/dbraw/zinc/19/54/27/192195427.db2.gz JOZJUTVXVCKWSW-ZCFIWIBFSA-N 0 2 320.342 2.275 10 0 DEAELN CN(Cc1cscn1)c1c2ccccc2[nH+]nc1C(=O)[O-] ZINC000081667449 192309105 /nfs/dbraw/zinc/30/91/05/192309105.db2.gz WXMHUZOXQLQWGZ-UHFFFAOYSA-N 0 2 300.343 2.421 10 0 DEAELN Cn1cc([C@H]2CCN(C(=O)c3cc(F)c(O)c(F)c3)C2)cn1 ZINC000186815675 200016219 /nfs/dbraw/zinc/01/62/19/200016219.db2.gz NLSSRROYKBGPIC-VIFPVBQESA-N 0 2 307.300 2.034 10 0 DEAELN O=C(C[S@](=O)C1CCOCC1)N[C@@H](c1ccccc1)C1CC1 ZINC000194623791 201263921 /nfs/dbraw/zinc/26/39/21/201263921.db2.gz UHEUOASEAYKPNZ-JTSKRJEESA-N 0 2 321.442 2.182 10 0 DEAELN C[C@H](CNC(=O)c1cc(F)c([O-])c(Cl)c1)Cn1cc[nH+]c1 ZINC000194742792 201281485 /nfs/dbraw/zinc/28/14/85/201281485.db2.gz OYRMIYULKLAAEJ-SECBINFHSA-N 0 2 311.744 2.447 10 0 DEAELN Cn1cnnc1[C@H]1CCCN1C(=O)c1cc(F)c(O)c(Cl)c1 ZINC000195040704 201329812 /nfs/dbraw/zinc/32/98/12/201329812.db2.gz FSZYHMWHYBPHES-LLVKDONJSA-N 0 2 324.743 2.291 10 0 DEAELN CC(=O)c1cccc(C(=O)N=c2nc(C3(C)CC3)[nH]s2)c1 ZINC000529700371 284243103 /nfs/dbraw/zinc/24/31/03/284243103.db2.gz YXHVLRAKXMOMJX-UHFFFAOYSA-N 0 2 301.371 2.466 10 0 DEAELN CC(=O)c1c(C)[nH]c(C(=O)N=c2nc(C3(C)CC3)[nH]s2)c1C ZINC000529704436 284244527 /nfs/dbraw/zinc/24/45/27/284244527.db2.gz WIXZKSKVQQLYBO-UHFFFAOYSA-N 0 2 318.402 2.411 10 0 DEAELN C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2O)CC(=O)N1C ZINC000282510264 217052477 /nfs/dbraw/zinc/05/24/77/217052477.db2.gz YABNIUAFBLLTIW-ZETCQYMHSA-N 0 2 317.172 2.002 10 0 DEAELN Cc1c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c(N)nn1C ZINC000097829958 193762525 /nfs/dbraw/zinc/76/25/25/193762525.db2.gz DGHIUQPWDPITMP-UHFFFAOYSA-N 0 2 308.407 2.037 10 0 DEAELN Cc1ccc(NC(=O)c2cc(O)[nH]c(=O)c2)c(Br)c1 ZINC000037011346 182860599 /nfs/dbraw/zinc/86/05/99/182860599.db2.gz KBZPNGCUWBPAGP-UHFFFAOYSA-N 0 2 323.146 2.404 10 0 DEAELN Cc1ccc(Br)cc1S(=O)(=O)Nc1ncc[nH]1 ZINC000110537259 194337899 /nfs/dbraw/zinc/33/78/99/194337899.db2.gz GNYVKKLVGFMAPO-UHFFFAOYSA-N 0 2 316.180 2.281 10 0 DEAELN O=S(=O)(Nc1ncc[nH]1)c1ccc2nc(Cl)ccc2c1 ZINC000110538057 194337984 /nfs/dbraw/zinc/33/79/84/194337984.db2.gz HLCLKIYNXAPDMJ-UHFFFAOYSA-N 0 2 308.750 2.412 10 0 DEAELN CCc1c(O)nc(-c2cc(Cl)c(OC)c(OC)c2)[nH]c1=O ZINC000110619661 194343311 /nfs/dbraw/zinc/34/33/11/194343311.db2.gz HMJFPPYTZIYALI-UHFFFAOYSA-N 0 2 310.737 2.376 10 0 DEAELN CCOC(=O)c1cc(C)sc1NS(=O)(=O)CCCOC ZINC000110777479 194358685 /nfs/dbraw/zinc/35/86/85/194358685.db2.gz YDGGTUGQABRECV-UHFFFAOYSA-N 0 2 321.420 2.011 10 0 DEAELN Cn1cc(Br)cc1C(=O)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000110965635 194373986 /nfs/dbraw/zinc/37/39/86/194373986.db2.gz RXDLVWZXKADJJD-UHFFFAOYSA-N 0 2 324.134 2.133 10 0 DEAELN O=C([O-])C[C@@H](c1cccc(Br)c1)[NH+]1CCOCC1 ZINC000057659168 184045090 /nfs/dbraw/zinc/04/50/90/184045090.db2.gz UOWJZIRWABQQFT-LBPRGKRZSA-N 0 2 314.179 2.297 10 0 DEAELN CC[N@@H+](c1ccc(NS(=O)(=O)[C@H](C)C(=O)[O-])cc1)C(C)C ZINC000058725278 184127153 /nfs/dbraw/zinc/12/71/53/184127153.db2.gz PVFZLPUQHPVNHR-LLVKDONJSA-N 0 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