smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(C[N@H+]2CC[C@H](NC(N)=O)C2)c1 ZINC000271777124 353034002 /nfs/dbraw/zinc/03/40/02/353034002.db2.gz DPKAULVTGIQDED-JTQLQIEISA-N 0 1 265.313 0.643 20 10 CCCDMN COc1cc(O)c(CN2CC[C@@H](NC(N)=O)C2)cc1OC ZINC000272022950 353034476 /nfs/dbraw/zinc/03/44/76/353034476.db2.gz XUADAMVECKVPIF-SNVBAGLBSA-N 0 1 295.339 0.652 20 10 CCCDMN COc1cccc(CN2CCNC(=O)CC2)c1O ZINC000093101795 389035671 /nfs/dbraw/zinc/03/56/71/389035671.db2.gz GBSMEQIYXKAVFL-UHFFFAOYSA-N 0 1 250.298 0.723 20 10 CCCDMN O=S1(=O)CC[C@@H](NCc2ccc3c(c2)CCO3)C1 ZINC000037415423 173191832 /nfs/dbraw/zinc/19/18/32/173191832.db2.gz OGBHVWIWYGBBPQ-GFCCVEGCSA-N 0 1 267.350 0.898 20 10 CCCDMN CN1CCCc2cc(CNC(=O)[C@H]3CNCCO3)ccc21 ZINC000166477714 261390280 /nfs/dbraw/zinc/39/02/80/261390280.db2.gz SREYHFUVIAMNNB-OAHLLOKOSA-N 0 1 289.379 0.674 20 10 CCCDMN O=C1CO[C@H]2CCN(Cc3cc(F)ccc3O)C[C@@H]2N1 ZINC000377223617 268057335 /nfs/dbraw/zinc/05/73/35/268057335.db2.gz KVICDBPLIGNOML-AAEUAGOBSA-N 0 1 280.299 0.621 20 10 CCCDMN COC[C@H](N)C(=O)N1CCOc2cc(N(C)C)ccc21 ZINC000357222678 328867027 /nfs/dbraw/zinc/86/70/27/328867027.db2.gz HOGVOMDNVQZFTH-NSHDSACASA-N 0 1 279.340 0.452 20 10 CCCDMN NC(=O)[C@H]1CN(Cc2c(O)ccc(Cl)c2F)CCO1 ZINC000191294667 329411904 /nfs/dbraw/zinc/41/19/04/329411904.db2.gz OUPLSZRXUVEFRS-SNVBAGLBSA-N 0 1 288.706 0.871 20 10 CCCDMN COc1c([O-])c(C[N@@H+]2CC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000278242787 521870322 /nfs/dbraw/zinc/87/03/22/521870322.db2.gz OBPIFXUXXDATAB-VIFPVBQESA-N 0 1 295.295 0.616 20 10 CCCDMN COc1c([O-])c(C[N@H+]2CC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000278242787 521870331 /nfs/dbraw/zinc/87/03/31/521870331.db2.gz OBPIFXUXXDATAB-VIFPVBQESA-N 0 1 295.295 0.616 20 10 CCCDMN Cc1cc(Cl)cc(CN2C[C@H](O)[C@@H](O)C2)c1O ZINC000278387048 524864830 /nfs/dbraw/zinc/86/48/30/524864830.db2.gz MLHORJVSLGQSOQ-QWRGUYRKSA-N 0 1 257.717 0.891 20 10 CCCDMN Cc1n[nH]c(CCNC(=O)C=Cc2ccc(O)c(O)c2)n1 ZINC000779515933 581188621 /nfs/dbraw/zinc/18/86/21/581188621.db2.gz SNUQELWEYDKKFJ-HWKANZROSA-N 0 1 288.307 0.896 20 10 CCCDMN CCN(C)C(=O)CNCc1c(O)cccc1OC ZINC000775367215 582021326 /nfs/dbraw/zinc/02/13/26/582021326.db2.gz ZAOCLLCNFADDCL-UHFFFAOYSA-N 0 1 252.314 0.969 20 10 CCCDMN CN(Cc1cc2c(cc1O)OC[C@H]2O)[C@H]1CCNC1=O ZINC000768465454 582107175 /nfs/dbraw/zinc/10/71/75/582107175.db2.gz NCKDJXOOTKRULX-CMPLNLGQSA-N 0 1 278.308 0.138 20 10 CCCDMN COc1cc(O)c(CN[C@@H]2CNOC2)cc1OC ZINC000904424344 617207651 /nfs/dbraw/zinc/20/76/51/617207651.db2.gz FUSOXUWFDJHHCW-SECBINFHSA-N 0 1 254.286 0.402 20 10 CCCDMN COc1ccc(CN2CC[C@H](NC(N)=O)C2)c(O)c1OC ZINC000892244131 617251149 /nfs/dbraw/zinc/25/11/49/617251149.db2.gz GCEJYWDVXWULCN-JTQLQIEISA-N 0 1 295.339 0.652 20 10 CCCDMN COc1ccc(N2CCN(C[C@@H](O)[C@H](C)O)CC2)cc1F ZINC000929820212 617267957 /nfs/dbraw/zinc/26/79/57/617267957.db2.gz ASSCWEFCAKXCIW-SMDDNHRTSA-N 0 1 298.358 0.698 20 10 CCCDMN COc1cccc(O)c1CNCC(=O)N(C)OC ZINC000895041347 617305215 /nfs/dbraw/zinc/30/52/15/617305215.db2.gz UFBGHRSEQGPWGU-UHFFFAOYSA-N 0 1 254.286 0.510 20 10 CCCDMN CCOc1ccc(O)c(CN2CCN(C)C[C@H]2CO)c1 ZINC000877643851 615512058 /nfs/dbraw/zinc/51/20/58/615512058.db2.gz KBNPKYKRPPSNMN-ZDUSSCGKSA-N 0 1 280.368 0.899 20 10 CCCDMN CN(C)CC(=O)NCc1ccc(N2CCC(O)CC2)cc1 ZINC000856210604 615865493 /nfs/dbraw/zinc/86/54/93/615865493.db2.gz JGHRCTKBTOGUNC-UHFFFAOYSA-N 0 1 291.395 0.826 20 10 CCCDMN C[N@@H+](Cc1cc2c(cc1O)OC[C@@H]2O)[C@H]1C[C@@H](C(N)=O)C1 ZINC000863322359 616164909 /nfs/dbraw/zinc/16/49/09/616164909.db2.gz DRCJNEZTVLKDEW-PLMOITTCSA-N 0 1 292.335 0.514 20 10 CCCDMN C[N@H+]1CCC[C@H]1C(=O)N(CC(=O)[O-])Cc1ccccc1O ZINC000911483498 616209078 /nfs/dbraw/zinc/20/90/78/616209078.db2.gz BJAWDNNWYKPXIP-LBPRGKRZSA-N 0 1 292.335 0.900 20 10 CCCDMN CNC(=O)NC(=O)[C@H](C)N(C)Cc1ccccc1O ZINC000109769584 616708798 /nfs/dbraw/zinc/70/87/98/616708798.db2.gz IESXIPQADIRRLM-VIFPVBQESA-N 0 1 265.313 0.668 20 10 CCCDMN COCC[N@H+](Cc1ccc(F)c(F)c1[O-])[C@H](C)C(N)=O ZINC000876696057 617028053 /nfs/dbraw/zinc/02/80/53/617028053.db2.gz OSAOZSCXUAHAHR-MRVPVSSYSA-N 0 1 288.294 0.993 20 10 CCCDMN COCC[N@@H+](Cc1ccc(F)c(F)c1[O-])[C@H](C)C(N)=O ZINC000876696057 617028058 /nfs/dbraw/zinc/02/80/58/617028058.db2.gz OSAOZSCXUAHAHR-MRVPVSSYSA-N 0 1 288.294 0.993 20 10 CCCDMN [O-]c1c(F)cc(F)cc1C[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000894085950 631509379 /nfs/dbraw/zinc/50/93/79/631509379.db2.gz RVAATLVXQGXRAM-AOOOYVTPSA-N 0 1 259.252 0.598 20 10 CCCDMN Cc1cccc(CN2CCN3[C@H](CNS3(=O)=O)C2)c1O ZINC000897279505 632458042 /nfs/dbraw/zinc/45/80/42/632458042.db2.gz RTBVYWYRDUJYFT-GFCCVEGCSA-N 0 1 297.380 0.035 20 10 CCCDMN C[C@@H]1CN(C(=O)NCCc2ccc(N)cc2)CCN1 ZINC000841955840 642860666 /nfs/dbraw/zinc/86/06/66/642860666.db2.gz PKRMJCIKVWPFTC-LLVKDONJSA-N 0 1 262.357 0.815 20 10 CCCDMN O=C([O-])c1cnn2c1[nH]c(C[N@H+]1CC[C@H]3C[C@H]3C1)cc2=O ZINC000851708905 643874124 /nfs/dbraw/zinc/87/41/24/643874124.db2.gz AKLBGASEIAASIX-IUCAKERBSA-N 0 1 288.307 0.975 20 10 CCCDMN O=C(NCc1ccc(N2CCCC2)cc1)C1(O)CNC1 ZINC000852860170 644028563 /nfs/dbraw/zinc/02/85/63/644028563.db2.gz LZSQMNVNKQZUBB-UHFFFAOYSA-N 0 1 275.352 0.237 20 10 CCCDMN O=C([O-])[C@]12COC[C@H]1C[N@H+](Cc1ccccc1O)C2 ZINC000854241294 644181750 /nfs/dbraw/zinc/18/17/50/644181750.db2.gz MARMFJLLJJCGKP-BXUZGUMPSA-N 0 1 263.293 0.925 20 10 CCCDMN Cc1ccc(O)c(CNC2CN(S(=O)(=O)N(C)C)C2)c1 ZINC000858311477 644606431 /nfs/dbraw/zinc/60/64/31/644606431.db2.gz GYOTXRRXQSHRNN-UHFFFAOYSA-N 0 1 299.396 0.281 20 10 CCCDMN C[C@@H]1CNC(=O)C[N@@H+]1Cc1ccc(C(=O)[O-])cc1O ZINC001231454739 805803472 /nfs/dbraw/zinc/80/34/72/805803472.db2.gz IUBBOHXEESSWAN-MRVPVSSYSA-N 0 1 264.281 0.411 20 10 CCCDMN C[C@@H]1CNC(=O)C[N@H+]1Cc1ccc(C(=O)[O-])cc1O ZINC001231454739 805803481 /nfs/dbraw/zinc/80/34/81/805803481.db2.gz IUBBOHXEESSWAN-MRVPVSSYSA-N 0 1 264.281 0.411 20 10 CCCDMN O=C([O-])c1ccc(C[N@@H+]2C[C@H](F)C[C@H]2CO)c(O)c1 ZINC001231447842 805805005 /nfs/dbraw/zinc/80/50/05/805805005.db2.gz WYKUFDGTVAIXEG-MNOVXSKESA-N 0 1 269.272 0.995 20 10 CCCDMN O=C([O-])c1ccc(C[N@@H+]2CC[C@@H](CO)C2)c(O)c1 ZINC001231451404 805806536 /nfs/dbraw/zinc/80/65/36/805806536.db2.gz MIANGVLOAWYSKI-SECBINFHSA-N 0 1 251.282 0.905 20 10 CCCDMN CNC(=O)N1CC[NH+](Cc2cc(C(=O)[O-])ccc2O)CC1 ZINC001231566566 805817287 /nfs/dbraw/zinc/81/72/87/805817287.db2.gz OYSPBMUGWDAEAG-UHFFFAOYSA-N 0 1 293.323 0.547 20 10 CCCDMN COc1cc(N(C)C)ccc1CN1CC[C@H](O)[C@H](CO)C1 ZINC001231847670 805863438 /nfs/dbraw/zinc/86/34/38/805863438.db2.gz BEXNWMBHMFYFJO-ZFWWWQNUSA-N 0 1 294.395 0.936 20 10 CCCDMN CN(C1CN(Cc2cc(O)c(O)c(O)c2)C1)[C@H]1CCOC1 ZINC001233016126 806009226 /nfs/dbraw/zinc/00/92/26/806009226.db2.gz NIDBUFBOOFMLNX-NSHDSACASA-N 0 1 294.351 0.708 20 10 CCCDMN COc1cc(Cl)cc(C[N@@H+](C)C[C@H](O)CO)c1O ZINC001233288410 806038090 /nfs/dbraw/zinc/03/80/90/806038090.db2.gz KCMYIYFMBIKWDV-JTQLQIEISA-N 0 1 275.732 0.839 20 10 CCCDMN COc1cc(Cl)cc(C[N@@H+](C)C[C@@H](O)CO)c1O ZINC001233288411 806039533 /nfs/dbraw/zinc/03/95/33/806039533.db2.gz KCMYIYFMBIKWDV-SNVBAGLBSA-N 0 1 275.732 0.839 20 10 CCCDMN CC(=O)N[C@H]1CCCN(Cc2cc(O)c(O)cc2O)C1 ZINC001233485018 806061381 /nfs/dbraw/zinc/06/13/81/806061381.db2.gz GAYLGXAHHRRMMN-NSHDSACASA-N 0 1 280.324 0.904 20 10 CCCDMN COC(CN(C)Cc1cc(O)c(O)cc1O)OC ZINC001233485961 806060674 /nfs/dbraw/zinc/06/06/74/806060674.db2.gz RWDHVVVNPDIXIU-UHFFFAOYSA-N 0 1 257.286 0.854 20 10 CCCDMN COC(=O)[C@@H]1C[N@H+](Cc2ccc(C(=O)[O-])cc2O)C[C@H]1N ZINC001236350914 806581112 /nfs/dbraw/zinc/58/11/12/806581112.db2.gz JCYWSNGIMCVKBD-GHMZBOCLSA-N 0 1 294.307 0.023 20 10 CCCDMN COC(=O)[C@@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2O)C[C@H]1N ZINC001236350914 806581120 /nfs/dbraw/zinc/58/11/20/806581120.db2.gz JCYWSNGIMCVKBD-GHMZBOCLSA-N 0 1 294.307 0.023 20 10 CCCDMN Nc1ccc(CNC(=O)NC[C@@H]2COCCN2)cc1 ZINC001120574357 798872104 /nfs/dbraw/zinc/87/21/04/798872104.db2.gz TUQPLJLPOOXBOB-GFCCVEGCSA-N 0 1 264.329 0.056 20 10 CCCDMN [NH3+]CCS(=O)(=O)Nc1cc(F)c([O-])c(F)c1 ZINC001237647627 806705439 /nfs/dbraw/zinc/70/54/39/806705439.db2.gz YEYCLYZGIQOLFE-UHFFFAOYSA-N 0 1 252.242 0.371 20 10 CCCDMN [O-]c1cc(F)cc(F)c1C[N@H+]1CCOC[C@H](O)C1 ZINC001140583202 799923534 /nfs/dbraw/zinc/92/35/34/799923534.db2.gz YZSHWXXGSYFPNH-SECBINFHSA-N 0 1 259.252 0.864 20 10 CCCDMN [O-]c1cc(F)cc(F)c1C[N@@H+]1CCOC[C@H](O)C1 ZINC001140583202 799923538 /nfs/dbraw/zinc/92/35/38/799923538.db2.gz YZSHWXXGSYFPNH-SECBINFHSA-N 0 1 259.252 0.864 20 10 CCCDMN CN1CCOc2cc(CN3CC(C(N)=O)C3)ccc21 ZINC001141143924 799984441 /nfs/dbraw/zinc/98/44/41/799984441.db2.gz NUPLKJWNJIWUOB-UHFFFAOYSA-N 0 1 261.325 0.432 20 10 CCCDMN COC(=O)[C@H]1CN(Cc2cc(O)ccc2O)CCCO1 ZINC001141162644 799986819 /nfs/dbraw/zinc/98/68/19/799986819.db2.gz YJIJVIWJOIZMSW-CYBMUJFWSA-N 0 1 281.308 0.862 20 10 CCCDMN O=C(NCc1cccc(O)c1O)[C@@H]1CC1[N+](=O)[O-] ZINC001153797914 800668830 /nfs/dbraw/zinc/66/88/30/800668830.db2.gz IFAGEJICKMJFKS-HTQZYQBOSA-N 0 1 252.226 0.379 20 10 CCCDMN C[NH+](C)CCNC(=O)c1cc2cc(O)c([O-])cc2oc1=O ZINC001155218566 800933367 /nfs/dbraw/zinc/93/33/67/800933367.db2.gz WQRFEDVKTYTIEI-UHFFFAOYSA-N 0 1 292.291 0.496 20 10 CCCDMN COc1ccc(C[N@H+]2CCOC[C@@](C)(O)C2)c(O)c1 ZINC001203620343 803037055 /nfs/dbraw/zinc/03/70/55/803037055.db2.gz AGUNVLBLYAQBRK-AWEZNQCLSA-N 0 1 267.325 0.984 20 10 CCCDMN COC(=O)CN1CCN(Cc2ccc(O)cc2O)CC1 ZINC001204274454 803075613 /nfs/dbraw/zinc/07/56/13/803075613.db2.gz BFWRUCPUTNJQSU-UHFFFAOYSA-N 0 1 280.324 0.388 20 10 CCCDMN COc1cc(CN2CC[C@H](CO)C2)cc(O)c1O ZINC001204344165 803079702 /nfs/dbraw/zinc/07/97/02/803079702.db2.gz ZRCZCGJFFJYGBB-VIFPVBQESA-N 0 1 253.298 0.921 20 10 CCCDMN CO[C@@H]1CN(Cc2c(O)cc(O)cc2O)C[C@@H]1F ZINC001144500150 840067171 /nfs/dbraw/zinc/06/71/71/840067171.db2.gz PZIFDOXFRTXHAR-JOYOIKCWSA-N 0 1 257.261 0.972 20 10 CCCDMN CCN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1 ZINC000037272420 841665069 /nfs/dbraw/zinc/66/50/69/841665069.db2.gz FPNBOXXMVKHNEJ-UHFFFAOYSA-N 0 1 276.384 0.869 20 10 CCCDMN O=S(=O)(NCc1cccc(O)c1O)c1ncc[nH]1 ZINC001190748803 845490048 /nfs/dbraw/zinc/49/00/48/845490048.db2.gz HRBLYQMIIVCFEE-UHFFFAOYSA-N 0 1 269.282 0.299 20 10 CCCDMN O=C(NC[C@H](O)CF)c1cc(O)c(O)c(Cl)c1 ZINC001193634688 846131050 /nfs/dbraw/zinc/13/10/50/846131050.db2.gz GMHPUVWIOKCEIT-ZCFIWIBFSA-N 0 1 263.652 0.811 20 10 CCCDMN C[N@@H+]1C[C@H]2C[C@@H](C1)N2Cc1cc(C(=O)[O-])ccc1O ZINC001276055790 848911414 /nfs/dbraw/zinc/91/14/14/848911414.db2.gz OUTSYRBJCRXTFS-TXEJJXNPSA-N 0 1 262.309 0.979 20 10 CCCDMN [O-]c1c(F)ccc(F)c1C[N@H+]1C[C@H](O)[C@@H](CO)C1 ZINC001139684393 855693866 /nfs/dbraw/zinc/69/38/66/855693866.db2.gz ILIFGRVPOBGHAN-HQJQHLMTSA-N 0 1 259.252 0.455 20 10 CCCDMN CCN(CC(=O)N1CCNCC1)c1ccc(OC)cc1 ZINC001326276653 913863916 /nfs/dbraw/zinc/86/39/16/913863916.db2.gz DRXMKDZLTWBQDR-UHFFFAOYSA-N 0 1 277.368 0.953 20 10 CCCDMN O=C([O-])c1cnn2c1[nH]c(C[N@@H+]1CCCOCC1)cc2=O ZINC001326803183 914188912 /nfs/dbraw/zinc/18/89/12/914188912.db2.gz CITNNLYWVUPRJQ-UHFFFAOYSA-N 0 1 292.295 0.355 20 10 CCCDMN O=C([O-])c1cnn2c1[nH]c(C[N@H+]1CCCOCC1)cc2=O ZINC001326803183 914188919 /nfs/dbraw/zinc/18/89/19/914188919.db2.gz CITNNLYWVUPRJQ-UHFFFAOYSA-N 0 1 292.295 0.355 20 10 CCCDMN Cc1nc(CC(=O)NCc2ccc(O)cc2O)n[nH]1 ZINC001299572081 904056826 /nfs/dbraw/zinc/05/68/26/904056826.db2.gz AFYCEMZKWDJQJX-UHFFFAOYSA-N 0 1 262.269 0.383 20 10 CCCDMN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCc1nn[nH]n1 ZINC001296245797 906884902 /nfs/dbraw/zinc/88/49/02/906884902.db2.gz IDRMLERVTANXOC-MRVPVSSYSA-N 0 1 291.311 0.291 20 10 CCCDMN CN1CCC[C@@H]1C(=O)NCc1cc(O)ccc1O ZINC001303225715 908070350 /nfs/dbraw/zinc/07/03/50/908070350.db2.gz OCVHLWOCPJOPDI-LLVKDONJSA-N 0 1 250.298 0.808 20 10 CCCDMN CNS(=O)(=O)C[C@H]1CCCN1Cc1ccc(N)cc1 ZINC001335290444 920097915 /nfs/dbraw/zinc/09/79/15/920097915.db2.gz WZRHGJVFCGDOCT-CYBMUJFWSA-N 0 1 283.397 0.782 20 10 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COc1ccc(CNC(=O)[C@@H](N)COC(C)C)c(O)c1 ZINC000852826274 617255671 /nfs/dbraw/zinc/25/56/71/617255671.db2.gz RWEZCBJICOGQJY-LBPRGKRZSA-N 0 1 282.340 0.769 20 10 CCCDMN COc1ccc(O)c([C@@H](C)NC(=O)[C@]2(C)CNCCO2)c1 ZINC000876878678 617274022 /nfs/dbraw/zinc/27/40/22/617274022.db2.gz JCDASEZFWCODIK-BMIGLBTASA-N 0 1 294.351 0.957 20 10 CCCDMN COc1ccc(O)c(CNC(=O)Cc2n[nH]c(C)n2)c1 ZINC000830544378 617272883 /nfs/dbraw/zinc/27/28/83/617272883.db2.gz PGXMXMADQRJRKR-UHFFFAOYSA-N 0 1 276.296 0.686 20 10 CCCDMN C[N@H+](Cc1cc2c(cc1O)OC[C@H]2O)C[C@@H]1COCCO1 ZINC000853557841 616165073 /nfs/dbraw/zinc/16/50/73/616165073.db2.gz OXJIJIDZACRBKR-BXUZGUMPSA-N 0 1 295.335 0.665 20 10 CCCDMN CN(Cc1ccccc1O)C(=O)CCc1nn[nH]n1 ZINC000866597335 616170762 /nfs/dbraw/zinc/17/07/62/616170762.db2.gz QVALTPKAMBVKCR-UHFFFAOYSA-N 0 1 261.285 0.497 20 10 CCCDMN CN1CCN(Cc2cccc(F)c2[O-])[C@H](C[NH3+])C1 ZINC000843121691 616245321 /nfs/dbraw/zinc/24/53/21/616245321.db2.gz HIYGSMKRQVHBET-LLVKDONJSA-N 0 1 253.321 0.606 20 10 CCCDMN CN1CC[C@H]1CNC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000928554648 631982427 /nfs/dbraw/zinc/98/24/27/631982427.db2.gz JJWJGDRFVSGOMR-TZNOJPMFSA-N 0 1 262.309 0.931 20 10 CCCDMN Cc1cccc(CN2CCN3[C@@H](CNS3(=O)=O)C2)c1O ZINC000897279506 632457828 /nfs/dbraw/zinc/45/78/28/632457828.db2.gz RTBVYWYRDUJYFT-LBPRGKRZSA-N 0 1 297.380 0.035 20 10 CCCDMN O=C(NCc1c(O)cccc1F)[C@@H]1CC1[N+](=O)[O-] ZINC000928705340 632545238 /nfs/dbraw/zinc/54/52/38/632545238.db2.gz HGAYTEJEDJXDKF-HZGVNTEJSA-N 0 1 254.217 0.813 20 10 CCCDMN Cc1ccc(O)c(CNC(=O)[C@@H]2CC2[N+](=O)[O-])c1 ZINC000862755733 645034748 /nfs/dbraw/zinc/03/47/48/645034748.db2.gz XAVALQXBQARELS-NXEZZACHSA-N 0 1 250.254 0.982 20 10 CCCDMN CN(C)c1ccc(CN2CCN(CC(N)=O)CC2)c(O)c1 ZINC001232838683 805985881 /nfs/dbraw/zinc/98/58/81/805985881.db2.gz BMSBRNIVYSFJOU-UHFFFAOYSA-N 0 1 292.383 0.061 20 10 CCCDMN C[C@]1(CO)CC[N@@H+](Cc2cc(O)c(O)cc2O)C[C@@H]1O ZINC001233482949 806059472 /nfs/dbraw/zinc/05/94/72/806059472.db2.gz IMWIXWMDCKSDPE-UONOGXRCSA-N 0 1 283.324 0.369 20 10 CCCDMN COc1cc(C[N@H+]2CCOC[C@@](C)(O)C2)c(O)c(OC)c1 ZINC001237671152 806708686 /nfs/dbraw/zinc/70/86/86/806708686.db2.gz ZASFYWWYTYAGDY-HNNXBMFYSA-N 0 1 297.351 0.993 20 10 CCCDMN COc1cc(CN2CCOC[C@@](C)(O)C2)c(O)c(OC)c1 ZINC001237671152 806708692 /nfs/dbraw/zinc/70/86/92/806708692.db2.gz ZASFYWWYTYAGDY-HNNXBMFYSA-N 0 1 297.351 0.993 20 10 CCCDMN Cc1nc([C@@H](C)NC(=O)Cc2ccc(O)c(O)c2)n[nH]1 ZINC001157045432 801291906 /nfs/dbraw/zinc/29/19/06/801291906.db2.gz RXJCGAJIKGGTIG-SSDOTTSWSA-N 0 1 276.296 0.944 20 10 CCCDMN NC(=O)[C@H]1CCCCN1Cc1ccc(O)cc1O ZINC001204275517 803075582 /nfs/dbraw/zinc/07/55/82/803075582.db2.gz UVDZVIOMVQMEBL-LLVKDONJSA-N 0 1 250.298 0.938 20 10 CCCDMN COc1cc(CN2CCC[C@@H](C(N)=O)C2)cc(O)c1O ZINC001204340393 803079722 /nfs/dbraw/zinc/07/97/22/803079722.db2.gz PGYQHRGJPCWARI-SNVBAGLBSA-N 0 1 280.324 0.804 20 10 CCCDMN C[C@@H]1CC[NH2+][C@@H](C(=O)NCC(=O)c2ccc([O-])c(O)c2)C1 ZINC001220489570 804613625 /nfs/dbraw/zinc/61/36/25/804613625.db2.gz AXPIDLCLFRUCDK-MWLCHTKSSA-N 0 1 292.335 0.785 20 10 CCCDMN CN1CC[C@@H](Oc2c(O)c(O)c(O)c(O)c2O)C1 ZINC001226464177 805234805 /nfs/dbraw/zinc/23/48/05/805234805.db2.gz DRBTWBJSDBXSCY-RXMQYKEDSA-N 0 1 257.242 0.298 20 10 CCCDMN CN1CCN(C)[C@H](C(=O)NCc2ccccc2O)C1 ZINC001185262555 844387270 /nfs/dbraw/zinc/38/72/70/844387270.db2.gz NUTXWXVCIZUWNG-LBPRGKRZSA-N 0 1 263.341 0.254 20 10 CCCDMN O=C(N[C@@H]1CN2CCC1CC2)c1cccc(O)c1O ZINC000126224802 840237867 /nfs/dbraw/zinc/23/78/67/840237867.db2.gz KVIQWMWKDUPVAN-LLVKDONJSA-N 0 1 262.309 0.922 20 10 CCCDMN COC(=O)CCS(=O)(=O)Nc1cccc(O)c1O ZINC001188392381 844878962 /nfs/dbraw/zinc/87/89/62/844878962.db2.gz HBHXXBSLJRJFFW-UHFFFAOYSA-N 0 1 275.282 0.403 20 10 CCCDMN N[C@H](CO)C(=O)NCc1ccc(N2CCSCC2)cc1 ZINC001357366636 926518711 /nfs/dbraw/zinc/51/87/11/926518711.db2.gz HGAANZNCQNXFTJ-CYBMUJFWSA-N 0 1 295.408 0.176 20 10 CCCDMN COc1ccc(C[N@H+]2CC[C@](O)(C(=O)[O-])C2)c(O)c1OC ZINC001599561691 998210385 /nfs/dbraw/zinc/21/03/85/998210385.db2.gz YLLRDHPMNDDLGT-CQSZACIVSA-N 0 1 297.307 0.431 20 10 CCCDMN NC(=O)N[C@H]1CCN(Cc2cc(F)ccc2O)C1 ZINC000272484894 353068063 /nfs/dbraw/zinc/06/80/63/353068063.db2.gz TWXRUAXHUVVQJA-JTQLQIEISA-N 0 1 253.277 0.774 20 10 CCCDMN CN1CCN(C)[C@H](CNC(=O)c2cccc(O)c2O)C1 ZINC000126424098 260351333 /nfs/dbraw/zinc/35/13/33/260351333.db2.gz AHBDXIAKYRCJLU-SNVBAGLBSA-N 0 1 279.340 0.073 20 10 CCCDMN CN(C)c1ccc(CNC[C@@H]2CC(C(N)=O)=NO2)cc1F ZINC000789560001 581151502 /nfs/dbraw/zinc/15/15/02/581151502.db2.gz DTKCGTRPYZBVTR-JTQLQIEISA-N 0 1 294.330 0.612 20 10 CCCDMN O=C(NCc1ccc(O)c(O)c1)c1n[nH]cc1[N+](=O)[O-] ZINC000778923604 581170120 /nfs/dbraw/zinc/17/01/20/581170120.db2.gz SFVYVARETPOEPX-UHFFFAOYSA-N 0 1 278.224 0.659 20 10 CCCDMN O=C([O-])[C@H]1CC[N@H+](Cc2cc3c(cc2O)OC[C@H]3O)C1 ZINC000821511750 598098063 /nfs/dbraw/zinc/09/80/63/598098063.db2.gz QFLBMTKGVQDZBX-QPUJVOFHSA-N 0 1 279.292 0.725 20 10 CCCDMN COc1cc(C)cc(CN2CCN(C)C[C@H]2CO)c1O ZINC000895358884 617175084 /nfs/dbraw/zinc/17/50/84/617175084.db2.gz FUUCJEHGTBVJBZ-ZDUSSCGKSA-N 0 1 280.368 0.818 20 10 CCCDMN O=C([O-])N1CC[NH+](Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000834112716 605500397 /nfs/dbraw/zinc/50/03/97/605500397.db2.gz HSVKIQVEFPRRSB-LBPRGKRZSA-N 0 1 294.307 0.614 20 10 CCCDMN COc1ccc(O)c(CN2CCN(C)C[C@@H]2CO)c1 ZINC000877644368 617272689 /nfs/dbraw/zinc/27/26/89/617272689.db2.gz ORIIVTSLRARWKU-GFCCVEGCSA-N 0 1 266.341 0.509 20 10 CCCDMN CC(=O)C(=O)COC(=O)c1[nH]nc2c1C[C@H](C)CC2 ZINC000885886753 613661398 /nfs/dbraw/zinc/66/13/98/613661398.db2.gz BQNAURGBXZVOBM-SSDOTTSWSA-N 0 1 264.281 0.849 20 10 CCCDMN CC(=O)c1cc(F)cc(C[NH2+]C(CO)CO)c1[O-] ZINC000846939806 614249400 /nfs/dbraw/zinc/24/94/00/614249400.db2.gz MQQKKHLFHOWMAZ-UHFFFAOYSA-N 0 1 257.261 0.177 20 10 CCCDMN CN1CCN(Cc2cccc(F)c2[O-])[C@@H](C[NH3+])C1 ZINC000843121692 616245059 /nfs/dbraw/zinc/24/50/59/616245059.db2.gz HIYGSMKRQVHBET-NSHDSACASA-N 0 1 253.321 0.606 20 10 CCCDMN C[N@H+]1CCN(Cc2ccc(F)c(F)c2[O-])[C@H](CO)C1 ZINC000877644987 616245297 /nfs/dbraw/zinc/24/52/97/616245297.db2.gz XHGLSACPGFYXSZ-JTQLQIEISA-N 0 1 272.295 0.779 20 10 CCCDMN COC(=O)CNC(=O)CNCc1ccc(N(C)C)c(F)c1 ZINC000877706750 616597371 /nfs/dbraw/zinc/59/73/71/616597371.db2.gz RRQIAYSFPKHWHF-UHFFFAOYSA-N 0 1 297.330 0.271 20 10 CCCDMN NC(=O)[C@@H]1C[C@@H](O)CN1Cc1c(O)ccc(Cl)c1F ZINC000895368519 632068231 /nfs/dbraw/zinc/06/82/31/632068231.db2.gz QXCPCNXARDYVKF-MUWHJKNJSA-N 0 1 288.706 0.605 20 10 CCCDMN NC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccc2ccccc2c1O ZINC000895946493 632178409 /nfs/dbraw/zinc/17/84/09/632178409.db2.gz QXKIWWOWWZTZPF-OCCSQVGLSA-N 0 1 286.331 0.966 20 10 CCCDMN NS(=O)(=O)NCc1cc(Cl)cc(Cl)c1O ZINC000805135534 640351973 /nfs/dbraw/zinc/35/19/73/640351973.db2.gz NGHGCQBFIKSFIF-UHFFFAOYSA-N 0 1 271.125 0.992 20 10 CCCDMN O=C1NC(=O)[C@@H]2C[N@@H+](Cc3c([O-])ccc(Cl)c3F)C[C@H]12 ZINC000824893231 641851301 /nfs/dbraw/zinc/85/13/01/641851301.db2.gz NTVMULLMVWQMGN-KNVOCYPGSA-N 0 1 298.701 0.889 20 10 CCCDMN Cc1cc(O)c(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1C ZINC000833747040 642541645 /nfs/dbraw/zinc/54/16/45/642541645.db2.gz PHIIPMIBFQULRE-LBPRGKRZSA-N 0 1 292.335 0.784 20 10 CCCDMN Cc1cc(O)c(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1C ZINC000833747040 642541653 /nfs/dbraw/zinc/54/16/53/642541653.db2.gz PHIIPMIBFQULRE-LBPRGKRZSA-N 0 1 292.335 0.784 20 10 CCCDMN Cc1cccc(CN2CCO[C@H](CC(N)=O)C2)c1O ZINC000862535565 645004366 /nfs/dbraw/zinc/00/43/66/645004366.db2.gz RUNVDZCOCVLIJJ-GFCCVEGCSA-N 0 1 264.325 0.777 20 10 CCCDMN Cc1cc(O)c(CN(C)CCS(N)(=O)=O)cc1C ZINC000872822317 646327794 /nfs/dbraw/zinc/32/77/94/646327794.db2.gz BNNRWNDLKRAOTF-UHFFFAOYSA-N 0 1 272.370 0.729 20 10 CCCDMN NS(=O)(=O)[C@H]1CC[N@H+](Cc2ccc(F)c(F)c2[O-])C1 ZINC000877465300 646818527 /nfs/dbraw/zinc/81/85/27/646818527.db2.gz SPZLKFONVFXDJB-QMMMGPOBSA-N 0 1 292.307 0.533 20 10 CCCDMN NS(=O)(=O)[C@H]1CC[N@@H+](Cc2ccc(F)c(F)c2[O-])C1 ZINC000877465300 646818531 /nfs/dbraw/zinc/81/85/31/646818531.db2.gz SPZLKFONVFXDJB-QMMMGPOBSA-N 0 1 292.307 0.533 20 10 CCCDMN O=C([O-])c1ccc(C[N@@H+]2CCO[C@H](CO)C2)c(O)c1 ZINC001231447172 805802466 /nfs/dbraw/zinc/80/24/66/805802466.db2.gz ORAAXDFBRSGKGE-NSHDSACASA-N 0 1 267.281 0.284 20 10 CCCDMN O=C([O-])c1ccc(C[N@H+]2CCO[C@H](CO)C2)c(O)c1 ZINC001231447172 805802474 /nfs/dbraw/zinc/80/24/74/805802474.db2.gz ORAAXDFBRSGKGE-NSHDSACASA-N 0 1 267.281 0.284 20 10 CCCDMN COC[C@@H]1COCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1O ZINC001231453063 805806602 /nfs/dbraw/zinc/80/66/02/805806602.db2.gz BCVATNHPHLUPFD-GFCCVEGCSA-N 0 1 281.308 0.938 20 10 CCCDMN COC[C@@H]1COCC[N@H+]1Cc1ccc(C(=O)[O-])cc1O ZINC001231453063 805806612 /nfs/dbraw/zinc/80/66/12/805806612.db2.gz BCVATNHPHLUPFD-GFCCVEGCSA-N 0 1 281.308 0.938 20 10 CCCDMN CN1CCC[N@@H+](Cc2cc(C(=O)[O-])ccc2O)CC1=O ZINC001231565034 805817999 /nfs/dbraw/zinc/81/79/99/805817999.db2.gz NZKLMJNSYFMQSR-UHFFFAOYSA-N 0 1 278.308 0.755 20 10 CCCDMN CN(C)c1ccc(CN2CCN(C(N)=O)CC2)c(O)c1 ZINC001232839557 805985860 /nfs/dbraw/zinc/98/58/60/805985860.db2.gz PLJOEOIKHBNQCV-UHFFFAOYSA-N 0 1 278.356 0.655 20 10 CCCDMN CC1(C(N)=O)CCN(Cc2cc(O)c(O)c(O)c2)CC1 ZINC001233011964 806006246 /nfs/dbraw/zinc/00/62/46/806006246.db2.gz FGPMQQGWXFHAFI-UHFFFAOYSA-N 0 1 280.324 0.891 20 10 CCCDMN COc1cc(C[N@H+]2CCOC[C@](C)(O)C2)c(O)c(OC)c1 ZINC001237671153 806708607 /nfs/dbraw/zinc/70/86/07/806708607.db2.gz ZASFYWWYTYAGDY-OAHLLOKOSA-N 0 1 297.351 0.993 20 10 CCCDMN COc1cc(CN2CCOC[C@](C)(O)C2)c(O)c(OC)c1 ZINC001237671153 806708614 /nfs/dbraw/zinc/70/86/14/806708614.db2.gz ZASFYWWYTYAGDY-OAHLLOKOSA-N 0 1 297.351 0.993 20 10 CCCDMN [O-]c1c(F)cccc1C[N@H+]1CC[C@H](O)[C@@H](CO)C1 ZINC001138123826 799703249 /nfs/dbraw/zinc/70/32/49/799703249.db2.gz NNRBBMYSCOCQTO-PWSUYJOCSA-N 0 1 255.289 0.706 20 10 CCCDMN Cc1c(O)ccc(CN(C)CC(=O)N(C)C)c1O ZINC001140745993 799939766 /nfs/dbraw/zinc/93/97/66/799939766.db2.gz RSEICCJVUZPDKM-UHFFFAOYSA-N 0 1 252.314 0.926 20 10 CCCDMN COc1cc(O)c(CN2CCOC[C@](C)(O)C2)c(OC)c1 ZINC001141032092 799973911 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CCCDMN CN1CCN(C)[C@H](CNC(=O)Cc2ccc(O)c(O)c2)C1 ZINC001136761694 839751783 /nfs/dbraw/zinc/75/17/83/839751783.db2.gz UHYLPMYUZPSERZ-GFCCVEGCSA-N 0 1 293.367 0.002 20 10 CCCDMN CN(C)C(=O)N1CCN(Cc2c(O)cc(O)cc2O)CC1 ZINC001144500687 840066961 /nfs/dbraw/zinc/06/69/61/840066961.db2.gz ZBDXWCBYUPYRRB-UHFFFAOYSA-N 0 1 295.339 0.603 20 10 CCCDMN COC[C@@H]1C[N@@H+](Cc2c(O)cc(O)cc2O)CCO1 ZINC001144515177 840073806 /nfs/dbraw/zinc/07/38/06/840073806.db2.gz GSOVTHPNPIKKCU-JTQLQIEISA-N 0 1 269.297 0.651 20 10 CCCDMN COC[C@@H]1CN(Cc2c(O)cc(O)cc2O)CCO1 ZINC001144515177 840073810 /nfs/dbraw/zinc/07/38/10/840073810.db2.gz GSOVTHPNPIKKCU-JTQLQIEISA-N 0 1 269.297 0.651 20 10 CCCDMN O=C([O-])c1cnn2c1[nH]c(C[N@H+]1CC[C@@H](CF)C1)cc2=O ZINC001332454778 918169914 /nfs/dbraw/zinc/16/99/14/918169914.db2.gz FMOSJILBLJCWOJ-QMMMGPOBSA-N 0 1 294.286 0.925 20 10 CCCDMN C[C@@H]1CNCCN1C(=O)C(=O)N1Cc2cccc(O)c2C1 ZINC001335713252 920393020 /nfs/dbraw/zinc/39/30/20/920393020.db2.gz LAVCMGOGCLMZDQ-SNVBAGLBSA-N 0 1 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280.324 0.730 20 10 CCCDMN CC(C)OC[C@H](N)C(=O)NCCc1ccc(N)cc1 ZINC000851632492 614034444 /nfs/dbraw/zinc/03/44/44/614034444.db2.gz QRQYDJFRWFGMJA-ZDUSSCGKSA-N 0 1 265.357 0.680 20 10 CCCDMN CCN(C)c1ccc(Cn2cc([C@@H](N)CO)nn2)cc1 ZINC000881314055 614920997 /nfs/dbraw/zinc/92/09/97/614920997.db2.gz ZOZKKZVVVFFJGF-ZDUSSCGKSA-N 0 1 275.356 0.775 20 10 CCCDMN CCc1cccc(CN2CCO[C@@H](C(=O)NC)C2)c1O ZINC000848902569 615683124 /nfs/dbraw/zinc/68/31/24/615683124.db2.gz PSFJUMVKNJZYTG-CYBMUJFWSA-N 0 1 278.352 0.901 20 10 CCCDMN COCCN1CN(Cc2ccc(F)c(F)c2O)CC1=O ZINC000877504209 616431234 /nfs/dbraw/zinc/43/12/34/616431234.db2.gz CIFZOHHMWMWYIZ-UHFFFAOYSA-N 0 1 286.278 0.919 20 10 CCCDMN NC(=O)[C@@H]1C[C@@H](O)CN1Cc1cc(F)cc(F)c1O ZINC000895371030 632070792 /nfs/dbraw/zinc/07/07/92/632070792.db2.gz LJONYYGEDLDFPW-SCZZXKLOSA-N 0 1 272.251 0.091 20 10 CCCDMN O=C(NCc1ccccc1O)C1CN([C@@H]2CCOC2)C1 ZINC000896015966 632188260 /nfs/dbraw/zinc/18/82/60/632188260.db2.gz UUHNZMHDVCWVPC-CYBMUJFWSA-N 0 1 276.336 0.729 20 10 CCCDMN C[C@H](NC(=O)c1cccc(O)c1O)[C@H]1CN(C)CCN1C ZINC000896550019 632280342 /nfs/dbraw/zinc/28/03/42/632280342.db2.gz WRQMYOUIAOMBMA-CMPLNLGQSA-N 0 1 293.367 0.462 20 10 CCCDMN C[C@H]1CN(Cc2ccc(F)c(F)c2O)CC(=O)N1 ZINC000877567885 646824554 /nfs/dbraw/zinc/82/45/54/646824554.db2.gz SMUQMZCLSYJULN-ZETCQYMHSA-N 0 1 256.252 0.991 20 10 CCCDMN CCN(CC(N)=O)Cc1ccc(N2CCOCC2)cc1 ZINC000188073378 649340688 /nfs/dbraw/zinc/34/06/88/649340688.db2.gz UXBDFRXVXLKSSU-UHFFFAOYSA-N 0 1 277.368 0.830 20 10 CCCDMN O=C([O-])c1ccc(O)c(C[N@@H+]2C[C@@H](F)C[C@H]2CO)c1 ZINC001231560597 805815268 /nfs/dbraw/zinc/81/52/68/805815268.db2.gz KRKALLQCHFSPQQ-QWRGUYRKSA-N 0 1 269.272 0.995 20 10 CCCDMN C[C@]1(CO)C[N@@H+](Cc2cc(C(=O)[O-])ccc2O)CC[C@@H]1O ZINC001231561184 805815325 /nfs/dbraw/zinc/81/53/25/805815325.db2.gz PHOXIYPCOBRSSW-DZGCQCFKSA-N 0 1 295.335 0.656 20 10 CCCDMN C[C@H]1C[N@@H+](Cc2cc(C(=O)[O-])ccc2O)C[C@H]1O ZINC001231560829 805815880 /nfs/dbraw/zinc/81/58/80/805815880.db2.gz OCWKSVQERPCNGF-QPUJVOFHSA-N 0 1 251.282 0.903 20 10 CCCDMN COc1cc(CN2CC[C@H](NC(C)=O)C2)c(O)cc1O ZINC001231639580 805825880 /nfs/dbraw/zinc/82/58/80/805825880.db2.gz VEHULRFOYPFBCF-NSHDSACASA-N 0 1 280.324 0.817 20 10 CCCDMN C[C@]1(CO)CC[N@@H+](Cc2cc(O)c(O)cc2O)C[C@H]1O ZINC001233482950 806059041 /nfs/dbraw/zinc/05/90/41/806059041.db2.gz IMWIXWMDCKSDPE-ZIAGYGMSSA-N 0 1 283.324 0.369 20 10 CCCDMN C[C@@]1(O)COCC[N@@H+](Cc2cc(O)c(O)cc2O)C1 ZINC001233483005 806059359 /nfs/dbraw/zinc/05/93/59/806059359.db2.gz KPUGYUPLRGFMEH-ZDUSSCGKSA-N 0 1 269.297 0.387 20 10 CCCDMN C[C@@]1(O)COCCN(Cc2cc(O)c(O)cc2O)C1 ZINC001233483005 806059369 /nfs/dbraw/zinc/05/93/69/806059369.db2.gz KPUGYUPLRGFMEH-ZDUSSCGKSA-N 0 1 269.297 0.387 20 10 CCCDMN CN(Cc1ccccc1O)C(=O)NCc1n[nH]c(=O)n1C ZINC001235607675 806471390 /nfs/dbraw/zinc/47/13/90/806471390.db2.gz NYOHKYFNFSSZHD-UHFFFAOYSA-N 0 1 291.311 0.568 20 10 CCCDMN COc1ccc(C[N@@H+](C)C[C@H](O)CO)c([O-])c1Cl ZINC001236802217 806610461 /nfs/dbraw/zinc/61/04/61/806610461.db2.gz PFRSSNSQWDTIOO-VIFPVBQESA-N 0 1 275.732 0.839 20 10 CCCDMN C[C@@H]1CN2CCN1C[C@H]2C(=O)N1Cc2cccc(O)c2C1 ZINC001123947592 799513416 /nfs/dbraw/zinc/51/34/16/799513416.db2.gz UONCCYJOLIYUGB-RISCZKNCSA-N 0 1 287.363 0.623 20 10 CCCDMN [O-]c1cc(F)cc(F)c1C[N@H+]1CC[C@@H](O)[C@@H](CO)C1 ZINC001140583000 799923590 /nfs/dbraw/zinc/92/35/90/799923590.db2.gz SNRXYFYKRVCKQW-PRHODGIISA-N 0 1 273.279 0.846 20 10 CCCDMN Cc1nc([C@H](C)NC(=O)Cc2ccc(O)c(O)c2)n[nH]1 ZINC001157045433 801291228 /nfs/dbraw/zinc/29/12/28/801291228.db2.gz RXJCGAJIKGGTIG-ZETCQYMHSA-N 0 1 276.296 0.944 20 10 CCCDMN COc1ccc(C[N@H+]2CCOC[C@](C)(O)C2)c(O)c1 ZINC001203620344 803037641 /nfs/dbraw/zinc/03/76/41/803037641.db2.gz AGUNVLBLYAQBRK-CQSZACIVSA-N 0 1 267.325 0.984 20 10 CCCDMN NC(=O)C1(O)CN(Cc2cc(Cl)c(F)cc2O)C1 ZINC001183617959 844058308 /nfs/dbraw/zinc/05/83/08/844058308.db2.gz FRGRFWDUBGQVGS-UHFFFAOYSA-N 0 1 274.679 0.217 20 10 CCCDMN CN(C)c1cc(NC(=O)CN2C(=O)CSC2=S)n[nH]1 ZINC001144841839 840157258 /nfs/dbraw/zinc/15/72/58/840157258.db2.gz XEWCMUDTNXWCEI-UHFFFAOYSA-N 0 1 299.381 0.275 20 10 CCCDMN O=C(NCc1cc(O)ccc1O)[C@@H]1CC1[N+](=O)[O-] ZINC001176754761 842409389 /nfs/dbraw/zinc/40/93/89/842409389.db2.gz GVQAYUIRPSCNBJ-RKDXNWHRSA-N 0 1 252.226 0.379 20 10 CCCDMN COc1cc(CN(C)CCN2CCOCC2)cc(O)c1O ZINC001204341855 843824906 /nfs/dbraw/zinc/82/49/06/843824906.db2.gz HDVSCYBVIXZAHP-UHFFFAOYSA-N 0 1 296.367 0.870 20 10 CCCDMN C[N@@H+]1C[C@H]2C[C@@H](C1)N2Cc1ccc(C(=O)[O-])cc1O ZINC001276009270 848889728 /nfs/dbraw/zinc/88/97/28/848889728.db2.gz NNKDCJLUFORVTB-TXEJJXNPSA-N 0 1 262.309 0.979 20 10 CCCDMN C[C@@]1(CO)C[N@@H+](Cc2ccccc2O)CC[C@H]1O ZINC001203549906 897675889 /nfs/dbraw/zinc/67/58/89/897675889.db2.gz CBFFNJGAMQWGJJ-KGLIPLIRSA-N 0 1 251.326 0.957 20 10 CCCDMN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCc1nc[nH]n1 ZINC001337728133 921289383 /nfs/dbraw/zinc/28/93/83/921289383.db2.gz OPESJOJDXADQSI-SECBINFHSA-N 0 1 290.323 0.896 20 10 CCCDMN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CCc1nc[nH]n1 ZINC001337728134 921289405 /nfs/dbraw/zinc/28/94/05/921289405.db2.gz OPESJOJDXADQSI-VIFPVBQESA-N 0 1 290.323 0.896 20 10 CCCDMN COC(=O)[C@H]1C[N@@H+](Cc2ccc(N)cc2)C[C@@H]1C(=O)[O-] ZINC001598828544 996411241 /nfs/dbraw/zinc/41/12/41/996411241.db2.gz PTJXAGHPFALWLC-RYUDHWBXSA-N 0 1 278.308 0.574 20 10 CCCDMN C[C@@H](C(N)=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000015571745 348041881 /nfs/dbraw/zinc/04/18/81/348041881.db2.gz YXTRCCCHAWABDI-LBPRGKRZSA-N 0 1 277.368 0.829 20 10 CCCDMN CN1CC[C@](O)(CNC(=O)C2=CC(=O)CS2)C1 ZINC000762819231 581964589 /nfs/dbraw/zinc/96/45/89/581964589.db2.gz YZXGREWANHVBPB-NSHDSACASA-N 0 1 256.327 0.250 20 10 CCCDMN CN(C)c1ccc2c(c1)OCCN2C(=O)[C@H]1CNCCO1 ZINC000188270179 329367246 /nfs/dbraw/zinc/36/72/46/329367246.db2.gz ARHJWPYNDTVWTR-CQSZACIVSA-N 0 1 291.351 0.466 20 10 CCCDMN NS(=O)(=O)C[C@@H]1CCCN1Cc1cc(F)ccc1O ZINC000779015689 581172684 /nfs/dbraw/zinc/17/26/84/581172684.db2.gz BCVPKQDBPDRDLH-NSHDSACASA-N 0 1 288.344 0.784 20 10 CCCDMN C[C@@H](C(=O)NCC(=O)[O-])[N@@H+](C)Cc1ccccc1O ZINC000736208431 581715931 /nfs/dbraw/zinc/71/59/31/581715931.db2.gz NRBWVHBHSNWCNC-VIFPVBQESA-N 0 1 266.297 0.413 20 10 CCCDMN O=c1[nH]nc2n1CCN(Cc1cc3c(cc1O)OCO3)C2 ZINC000776521670 582075905 /nfs/dbraw/zinc/07/59/05/582075905.db2.gz XQNIYDQIZLILMJ-UHFFFAOYSA-N 0 1 290.279 0.434 20 10 CCCDMN CN(Cc1cc2c(cc1O)OC[C@@H]2O)[C@H]1CCNC1=O ZINC000768465455 582107095 /nfs/dbraw/zinc/10/70/95/582107095.db2.gz NCKDJXOOTKRULX-JQWIXIFHSA-N 0 1 278.308 0.138 20 10 CCCDMN O=C([O-])[C@H]1CC[N@H+](Cc2cc3c(cc2O)OC[C@@H]3O)C1 ZINC000821511751 598098421 /nfs/dbraw/zinc/09/84/21/598098421.db2.gz QFLBMTKGVQDZBX-UFBFGSQYSA-N 0 1 279.292 0.725 20 10 CCCDMN COc1cc(C)cc(C[N@@H+]2CCO[C@H](C(=O)[O-])C2)c1O ZINC000820759048 617175621 /nfs/dbraw/zinc/17/56/21/617175621.db2.gz BXFUVMFYEVBRAU-LBPRGKRZSA-N 0 1 281.308 0.995 20 10 CCCDMN COc1cc(C)cc(C[N@H+]2CCO[C@H](C(=O)[O-])C2)c1O ZINC000820759048 617175622 /nfs/dbraw/zinc/17/56/22/617175622.db2.gz BXFUVMFYEVBRAU-LBPRGKRZSA-N 0 1 281.308 0.995 20 10 CCCDMN COc1cc(O)c(CN2C[C@@H](O)[C@H](OC)C2)cc1OC ZINC000825016735 617207629 /nfs/dbraw/zinc/20/76/29/617207629.db2.gz HDCGFCXJBCZVGI-BXUZGUMPSA-N 0 1 283.324 0.601 20 10 CCCDMN COc1ccc(CNC(=O)C[C@@H]2COCCN2)c(O)c1 ZINC000832178142 617253782 /nfs/dbraw/zinc/25/37/82/617253782.db2.gz NRMLRWPCKMKYQV-LLVKDONJSA-N 0 1 280.324 0.396 20 10 CCCDMN COc1cccc(CNC(=O)[C@@H]2CC2[N+](=O)[O-])c1O ZINC000839633538 617299376 /nfs/dbraw/zinc/29/93/76/617299376.db2.gz SQZMCKBOWKFYQV-RKDXNWHRSA-N 0 1 266.253 0.682 20 10 CCCDMN CCNC(=O)CN1CCN(Cc2c(C)cccc2O)CC1 ZINC000876569677 615047459 /nfs/dbraw/zinc/04/74/59/615047459.db2.gz VXDSVZICWFCYDV-UHFFFAOYSA-N 0 1 291.395 0.954 20 10 CCCDMN CN(C)c1cc(F)c(CNC(CO)CO)cc1F ZINC000858146743 616006174 /nfs/dbraw/zinc/00/61/74/616006174.db2.gz NQUATTIGTPOGOU-UHFFFAOYSA-N 0 1 260.284 0.474 20 10 CCCDMN C[N@@H+](CC(=O)NCC(=O)[O-])Cc1ccccc1O ZINC000820562562 616046837 /nfs/dbraw/zinc/04/68/37/616046837.db2.gz MBQOVAXBGVALEH-UHFFFAOYSA-N 0 1 252.270 0.025 20 10 CCCDMN CN(C)c1ccc(CN(C)C(=O)[C@H]2CNCCO2)cc1 ZINC000043709848 616167064 /nfs/dbraw/zinc/16/70/64/616167064.db2.gz GBCKFHPDTZHRDS-CQSZACIVSA-N 0 1 277.368 0.699 20 10 CCCDMN CN1CCC[C@H](NC(=O)c2cccc(O)c2O)C1 ZINC000126277199 616207994 /nfs/dbraw/zinc/20/79/94/616207994.db2.gz GOEGJLKNDOSPBH-VIFPVBQESA-N 0 1 250.298 0.922 20 10 CCCDMN C[N@H+]1CCN(Cc2ccc(F)c(F)c2[O-])[C@@H](CO)C1 ZINC000877644988 616245309 /nfs/dbraw/zinc/24/53/09/616245309.db2.gz XHGLSACPGFYXSZ-SNVBAGLBSA-N 0 1 272.295 0.779 20 10 CCCDMN CO[N-]C(=O)C[NH2+]Cc1ccc(N2CCN(C)CC2)cc1 ZINC000922830375 617117781 /nfs/dbraw/zinc/11/77/81/617117781.db2.gz PBGDCISOMNVGMJ-UHFFFAOYSA-N 0 1 292.383 0.206 20 10 CCCDMN COCC[N@@H+](CCO)Cc1ccc(N2CCOCC2)cc1 ZINC000093005791 624996645 /nfs/dbraw/zinc/99/66/45/624996645.db2.gz IDZKKPDWVYFPBS-UHFFFAOYSA-N 0 1 294.395 0.964 20 10 CCCDMN Oc1cc2c(cc1CN1CC(N3CC[C@@H](O)C3)C1)OCO2 ZINC000843422589 643053284 /nfs/dbraw/zinc/05/32/84/643053284.db2.gz VMTIHHWTLSWLPG-GFCCVEGCSA-N 0 1 292.335 0.372 20 10 CCCDMN COc1ccc(CN2C[C@@H]3C(C(N)=O)=NO[C@@H]3C2)c(O)c1 ZINC001277454328 805597248 /nfs/dbraw/zinc/59/72/48/805597248.db2.gz RCFKVGWAIQGIBM-CMPLNLGQSA-N 0 1 291.307 0.073 20 10 CCCDMN O=C([O-])c1ccc(O)c(C[N@H+]2CC(=O)N3CCC[C@@H]3C2)c1 ZINC001231565448 805817548 /nfs/dbraw/zinc/81/75/48/805817548.db2.gz WTUQYXRZIHRFIL-GFCCVEGCSA-N 0 1 290.319 0.897 20 10 CCCDMN O=C([O-])c1ccc(O)c(C[N@@H+]2CC(=O)N3CCC[C@@H]3C2)c1 ZINC001231565448 805817557 /nfs/dbraw/zinc/81/75/57/805817557.db2.gz WTUQYXRZIHRFIL-GFCCVEGCSA-N 0 1 290.319 0.897 20 10 CCCDMN NC(=O)N1CC[NH+](Cc2cc(C(=O)[O-])ccc2O)CC1 ZINC001231564754 805817727 /nfs/dbraw/zinc/81/77/27/805817727.db2.gz XCXRFEPVVAHHFS-UHFFFAOYSA-N 0 1 279.296 0.287 20 10 CCCDMN COC(=O)[C@H]1CN(Cc2c([O-])ccc(F)c2F)C[C@H]1[NH3+] ZINC001236360959 806586483 /nfs/dbraw/zinc/58/64/83/806586483.db2.gz WDAHHJOQRMCJCI-OIBJUYFYSA-N 0 1 286.278 0.603 20 10 CCCDMN 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