smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1OCC[NH2+][C@@H]1C(=O)NCc1ccccc1O ZINC000328209965 623870245 /nfs/dbraw/zinc/87/02/45/623870245.db2.gz IJOBTYXZDNAYME-SKDRFNHKSA-N 1 1 250.298 0.385 10 10 CCCEMO C[C@]1(CO)C[C@H](O)C[N@@H+]1Cc1cccc(F)c1O ZINC000895327526 632059702 /nfs/dbraw/zinc/05/97/02/632059702.db2.gz DLLNEHBORQKQJO-GXFFZTMASA-N 1 1 255.289 0.849 10 10 CCCEMO C[C@]1(CO)C[C@H](O)C[N@H+]1Cc1cccc(F)c1O ZINC000895327526 632059704 /nfs/dbraw/zinc/05/97/04/632059704.db2.gz DLLNEHBORQKQJO-GXFFZTMASA-N 1 1 255.289 0.849 10 10 CCCEMO NC(=O)[C@H]1CCC[N@@H+](CCC(=O)Nc2ccc(N)cc2)C1 ZINC000022166889 171366300 /nfs/dbraw/zinc/36/63/00/171366300.db2.gz XPDCTMFYOLIGEW-NSHDSACASA-N 1 1 290.367 0.795 10 10 CCCEMO NC(=O)C1CC[NH+](CC(=O)Nc2ccc(N)cc2)CC1 ZINC000022174844 171369732 /nfs/dbraw/zinc/36/97/32/171369732.db2.gz PDZHJWCAQGBUHT-UHFFFAOYSA-N 1 1 276.340 0.405 10 10 CCCEMO NC(=O)C[NH2+][C@H](c1ccccc1)c1ccc(O)c(O)c1O ZINC000022144738 171356498 /nfs/dbraw/zinc/35/64/98/171356498.db2.gz MAYFDRRIBPXHED-CYBMUJFWSA-N 1 1 288.303 0.968 10 10 CCCEMO C[C@]1(CO)C[C@@H](O)C[N@@H+]1Cc1cccc(F)c1O ZINC000895327832 632060616 /nfs/dbraw/zinc/06/06/16/632060616.db2.gz DLLNEHBORQKQJO-ZWNOBZJWSA-N 1 1 255.289 0.849 10 10 CCCEMO C[C@]1(CO)C[C@@H](O)C[N@H+]1Cc1cccc(F)c1O ZINC000895327832 632060621 /nfs/dbraw/zinc/06/06/21/632060621.db2.gz DLLNEHBORQKQJO-ZWNOBZJWSA-N 1 1 255.289 0.849 10 10 CCCEMO C[NH+]1CCN(C(=O)CCOc2ccc(N)cc2)CC1 ZINC000040292224 174221567 /nfs/dbraw/zinc/22/15/67/174221567.db2.gz BWPNEAZKMABDSF-UHFFFAOYSA-N 1 1 263.341 0.812 10 10 CCCEMO O=S1(=O)CC[C@@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000083431830 633343106 /nfs/dbraw/zinc/34/31/06/633343106.db2.gz RBMVBSIJTDVVTB-SECBINFHSA-N 1 1 259.302 0.808 10 10 CCCEMO CC(C)(C[NH2+]Cc1cccc(F)c1O)NS(C)(=O)=O ZINC000158770686 649309979 /nfs/dbraw/zinc/30/99/79/649309979.db2.gz ASTTZSDDQGHCFQ-UHFFFAOYSA-N 1 1 290.360 0.949 10 10 CCCEMO CN(C)c1ccc(C[N@H+]2C[C@@H](O)C[C@@H]2CO)cc1 ZINC000184008333 262005244 /nfs/dbraw/zinc/00/52/44/262005244.db2.gz TUFSDZYSVGJLCV-KGLIPLIRSA-N 1 1 250.342 0.680 10 10 CCCEMO C[NH+](C)CCN1CCN(Cc2ccc(N)cc2)CC1 ZINC000061642259 521765461 /nfs/dbraw/zinc/76/54/61/521765461.db2.gz SUDJPPFTBXJXRW-UHFFFAOYSA-N 1 1 262.401 0.948 10 10 CCCEMO C[N@@H+](CCC(=O)Nc1ccc(N)cc1)CC(N)=O ZINC000037268152 173078819 /nfs/dbraw/zinc/07/88/19/173078819.db2.gz YBHICKSCQMURTJ-UHFFFAOYSA-N 1 1 250.302 0.015 10 10 CCCEMO O=S1(=O)CC[C@H]([NH2+]Cc2cccc(F)c2O)C1 ZINC000083431831 633343721 /nfs/dbraw/zinc/34/37/21/633343721.db2.gz RBMVBSIJTDVVTB-VIFPVBQESA-N 1 1 259.302 0.808 10 10 CCCEMO CC(=O)N1CC[NH+](CCC(=O)Nc2ccc(N)cc2)CC1 ZINC000022220874 171377810 /nfs/dbraw/zinc/37/78/10/171377810.db2.gz XZNFOUJHXHNXTF-UHFFFAOYSA-N 1 1 290.367 0.762 10 10 CCCEMO Cn1cc[nH+]c1N(CC(N)=O)Cc1ccc(N)cc1 ZINC000050606985 527444652 /nfs/dbraw/zinc/44/46/52/527444652.db2.gz OGTRBSWLNWJQBT-UHFFFAOYSA-N 1 1 259.313 0.494 10 10 CCCEMO CN(C(=O)C[N@H+](CCO)C1CC1)c1ccc(N)cc1 ZINC000042478488 174756283 /nfs/dbraw/zinc/75/62/83/174756283.db2.gz ZRVFPCCAGYMWIU-UHFFFAOYSA-N 1 1 263.341 0.688 10 10 CCCEMO CN(C(=O)C[N@@H+](CCO)C1CC1)c1ccc(N)cc1 ZINC000042478488 174756285 /nfs/dbraw/zinc/75/62/85/174756285.db2.gz ZRVFPCCAGYMWIU-UHFFFAOYSA-N 1 1 263.341 0.688 10 10 CCCEMO OC[C@H](O)C[NH2+]Cc1cccc(Br)c1O ZINC000085246290 544493264 /nfs/dbraw/zinc/49/32/64/544493264.db2.gz SPBZSBFYPDSWPS-MRVPVSSYSA-N 1 1 276.130 0.598 10 10 CCCEMO CN(C)c1ccc(CNCCC[NH2+]CCO)cc1 ZINC000013733158 348030487 /nfs/dbraw/zinc/03/04/87/348030487.db2.gz HAPNBQOYGDKIHZ-UHFFFAOYSA-N 1 1 251.374 0.814 10 10 CCCEMO CC(=O)N1CC[NH+](CCOc2ccc(N)cc2)CC1 ZINC000031977531 171675793 /nfs/dbraw/zinc/67/57/93/171675793.db2.gz NJWFLZYGBINSIZ-UHFFFAOYSA-N 1 1 263.341 0.812 10 10 CCCEMO OCC(CO)[NH2+]Cc1cccc(Br)c1O ZINC000083690381 349308795 /nfs/dbraw/zinc/30/87/95/349308795.db2.gz KVGYVYOAGUXWRU-UHFFFAOYSA-N 1 1 276.130 0.598 10 10 CCCEMO C[C@@H](C(=O)Nc1ccc(N)cc1)[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000022220115 171377341 /nfs/dbraw/zinc/37/73/41/171377341.db2.gz WHLKOSBIIIHXRZ-WDEREUQCSA-N 1 1 290.367 0.793 10 10 CCCEMO NC(=O)NC(=O)C[N@@H+](Cc1ccc(N)cc1)C1CC1 ZINC000035366020 172156972 /nfs/dbraw/zinc/15/69/72/172156972.db2.gz UBXDWSZZFCUATA-UHFFFAOYSA-N 1 1 262.313 0.428 10 10 CCCEMO CN1C(=O)C(=C/C=C2\CCC[N@H+]2C)C(=O)N(C)C1=O ZINC000100287642 277035331 /nfs/dbraw/zinc/03/53/31/277035331.db2.gz BUVPIPXDBJMXEK-RMKNXTFCSA-N 1 1 263.297 0.573 10 10 CCCEMO N[N+](=O)c1cnn(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c1 ZINC000020428835 171194163 /nfs/dbraw/zinc/19/41/63/171194163.db2.gz WYEARUGBUSPYGS-SECBINFHSA-N 1 1 281.232 0.222 10 10 CCCEMO CC[N@@H+]1CCO[C@@H](CNC(=O)c2cccc(O)c2O)C1 ZINC000166080914 636917418 /nfs/dbraw/zinc/91/74/18/636917418.db2.gz YUXGMQXBQHPGIO-JTQLQIEISA-N 1 1 280.324 0.548 10 10 CCCEMO CC[N@H+]1CCO[C@@H](CNC(=O)c2cccc(O)c2O)C1 ZINC000166080914 636917424 /nfs/dbraw/zinc/91/74/24/636917424.db2.gz YUXGMQXBQHPGIO-JTQLQIEISA-N 1 1 280.324 0.548 10 10 CCCEMO CN(C)c1ccc(CN(C)C(=O)[C@@H]2COCC[NH2+]2)cc1 ZINC000088370436 649638869 /nfs/dbraw/zinc/63/88/69/649638869.db2.gz ZRHYTDFBRZFJHW-AWEZNQCLSA-N 1 1 277.368 0.699 10 10 CCCEMO CCNS(=O)(=O)CC[NH2+]Cc1cccc(F)c1O ZINC000226595365 636989643 /nfs/dbraw/zinc/98/96/43/636989643.db2.gz ZJMLZKSDZUYAIL-UHFFFAOYSA-N 1 1 276.333 0.560 10 10 CCCEMO CC(=O)c1cc(F)cc(C[N@@H+]2C[C@H](O)C[C@@H]2CO)c1O ZINC000185180341 388791985 /nfs/dbraw/zinc/79/19/85/388791985.db2.gz GIJXVOQOBFUBAT-VXGBXAGGSA-N 1 1 283.299 0.661 10 10 CCCEMO CC(=O)c1cc(F)cc(C[N@H+]2C[C@H](O)C[C@@H]2CO)c1O ZINC000185180341 388791987 /nfs/dbraw/zinc/79/19/87/388791987.db2.gz GIJXVOQOBFUBAT-VXGBXAGGSA-N 1 1 283.299 0.661 10 10 CCCEMO CC[C@@H](C(N)=O)[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000061677766 521897004 /nfs/dbraw/zinc/89/70/04/521897004.db2.gz HRRPASDDSISKTK-ZDUSSCGKSA-N 1 1 262.357 0.655 10 10 CCCEMO CC[C@@H](O)C[NH+]1CCN(C(=O)c2cccc(O)c2O)CC1 ZINC000188432196 351595560 /nfs/dbraw/zinc/59/55/60/351595560.db2.gz IKGWKKLFMJLUMH-LLVKDONJSA-N 1 1 294.351 0.627 10 10 CCCEMO COCC[NH2+]Cc1nnnn1-c1ccc(OC)cc1 ZINC000054744284 523956668 /nfs/dbraw/zinc/95/66/68/523956668.db2.gz LASJBHDENPJQLP-UHFFFAOYSA-N 1 1 263.301 0.407 10 10 CCCEMO Nc1ccc(OC[C@H](O)C[N@H+]2CC[C@H](O)C2)cc1 ZINC000061709691 527497409 /nfs/dbraw/zinc/49/74/09/527497409.db2.gz HWAITVJMQIWRQD-NWDGAFQWSA-N 1 1 252.314 0.075 10 10 CCCEMO CC(=O)c1cc(F)cc(C[N@@H+]2C[C@@H](O)C[C@@H]2CO)c1O ZINC000185180358 388791198 /nfs/dbraw/zinc/79/11/98/388791198.db2.gz GIJXVOQOBFUBAT-NEPJUHHUSA-N 1 1 283.299 0.661 10 10 CCCEMO CC(=O)c1cc(F)cc(C[N@H+]2C[C@@H](O)C[C@@H]2CO)c1O ZINC000185180358 388791202 /nfs/dbraw/zinc/79/12/02/388791202.db2.gz GIJXVOQOBFUBAT-NEPJUHHUSA-N 1 1 283.299 0.661 10 10 CCCEMO NC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(N)cc2)C1 ZINC000022214872 171375340 /nfs/dbraw/zinc/37/53/40/171375340.db2.gz ULUICOUJYPBORN-SNVBAGLBSA-N 1 1 276.340 0.405 10 10 CCCEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@@H]1C ZINC000187140672 262126061 /nfs/dbraw/zinc/12/60/61/262126061.db2.gz HBPOBQJYZLDJQO-WDEREUQCSA-N 1 1 294.351 0.625 10 10 CCCEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@@H]1C ZINC000187140672 262126062 /nfs/dbraw/zinc/12/60/62/262126062.db2.gz HBPOBQJYZLDJQO-WDEREUQCSA-N 1 1 294.351 0.625 10 10 CCCEMO N[N+](=O)c1cnn(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c1 ZINC000020428833 171194033 /nfs/dbraw/zinc/19/40/33/171194033.db2.gz WYEARUGBUSPYGS-VIFPVBQESA-N 1 1 281.232 0.222 10 10 CCCEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@H]1C ZINC000187140654 262125995 /nfs/dbraw/zinc/12/59/95/262125995.db2.gz HBPOBQJYZLDJQO-GHMZBOCLSA-N 1 1 294.351 0.625 10 10 CCCEMO C[C@@H](O)C[N@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@H]1C ZINC000187140654 262125997 /nfs/dbraw/zinc/12/59/97/262125997.db2.gz HBPOBQJYZLDJQO-GHMZBOCLSA-N 1 1 294.351 0.625 10 10 CCCEMO Cn1cc([C@H]2C[NH2+]CCN2C(=O)Cc2ccc(N)cc2)cn1 ZINC000181353287 329231922 /nfs/dbraw/zinc/23/19/22/329231922.db2.gz WZQQRURQXJTILE-OAHLLOKOSA-N 1 1 299.378 0.718 10 10 CCCEMO C[C@@]1(CO)C[C@@H](O)C[N@@H+]1Cc1cccc(F)c1O ZINC000895327527 632060726 /nfs/dbraw/zinc/06/07/26/632060726.db2.gz DLLNEHBORQKQJO-MFKMUULPSA-N 1 1 255.289 0.849 10 10 CCCEMO C[C@@]1(CO)C[C@@H](O)C[N@H+]1Cc1cccc(F)c1O ZINC000895327527 632060733 /nfs/dbraw/zinc/06/07/33/632060733.db2.gz DLLNEHBORQKQJO-MFKMUULPSA-N 1 1 255.289 0.849 10 10 CCCEMO C[NH+]1CCN(CCC(=O)Nc2ccc(N)cc2)CC1 ZINC000022152690 171359533 /nfs/dbraw/zinc/35/95/33/171359533.db2.gz PYSHNLCSNOTHEL-UHFFFAOYSA-N 1 1 262.357 0.845 10 10 CCCEMO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@@H]2CO)cc1 ZINC000184008309 262005232 /nfs/dbraw/zinc/00/52/32/262005232.db2.gz TUFSDZYSVGJLCV-ZIAGYGMSSA-N 1 1 250.342 0.680 10 10 CCCEMO CC[N@@H+]1CCO[C@H](CNC(=O)c2cccc(O)c2O)C1 ZINC000166080795 636917216 /nfs/dbraw/zinc/91/72/16/636917216.db2.gz YUXGMQXBQHPGIO-SNVBAGLBSA-N 1 1 280.324 0.548 10 10 CCCEMO CC[N@H+]1CCO[C@H](CNC(=O)c2cccc(O)c2O)C1 ZINC000166080795 636917231 /nfs/dbraw/zinc/91/72/31/636917231.db2.gz YUXGMQXBQHPGIO-SNVBAGLBSA-N 1 1 280.324 0.548 10 10 CCCEMO CN1CCO[C@@H](C[NH2+]Cc2cccc(F)c2O)C1 ZINC000158805334 389351985 /nfs/dbraw/zinc/35/19/85/389351985.db2.gz MZMSDMZDBNQTNA-NSHDSACASA-N 1 1 254.305 0.952 10 10 CCCEMO CC(=O)OCCOC(=O)[C@@](C)([NH3+])Cc1ccc(O)c(O)c1 ZINC000139012302 350444560 /nfs/dbraw/zinc/44/45/60/350444560.db2.gz RMGVYWNPMDXWMD-AWEZNQCLSA-N 1 1 297.307 0.464 10 10 CCCEMO [NH3+][C@@H](CO)c1cccc(I)c1O ZINC000072199583 176341213 /nfs/dbraw/zinc/34/12/13/176341213.db2.gz VEJFSYBTERXJPC-ZETCQYMHSA-N 1 1 279.077 0.989 10 10 CCCEMO CN1CCN(C)[C@@H](C[NH2+]Cc2cccc(F)c2O)C1 ZINC000226345762 333257676 /nfs/dbraw/zinc/25/76/76/333257676.db2.gz AYEJRFBACFXWEB-LBPRGKRZSA-N 1 1 267.348 0.867 10 10 CCCEMO C[C@H](O)C[N@H+]1CCN(C(=O)Cc2ccc(N)cc2)C[C@@H]1C ZINC000246698770 525754168 /nfs/dbraw/zinc/75/41/68/525754168.db2.gz WBJDJJXNWQSOLR-STQMWFEESA-N 1 1 291.395 0.725 10 10 CCCEMO COc1cc(C)cc(C[N@H+]2C[C@@H](C)O[C@@H](C(N)=O)C2)c1O ZINC000164498791 631910365 /nfs/dbraw/zinc/91/03/65/631910365.db2.gz ZXIHLMNVEKSWKW-ZWNOBZJWSA-N 1 1 294.351 0.784 10 10 CCCEMO CC[C@H](O)C[NH+]1CCN(C(=O)c2cccc(O)c2O)CC1 ZINC000188432170 351595423 /nfs/dbraw/zinc/59/54/23/351595423.db2.gz IKGWKKLFMJLUMH-NSHDSACASA-N 1 1 294.351 0.627 10 10 CCCEMO COc1ccc(C[N@H+]2CCN(C)[C@@H](CCO)C2)c(O)c1 ZINC000020452823 171207306 /nfs/dbraw/zinc/20/73/06/171207306.db2.gz UZWSPRJECGKXOB-ZDUSSCGKSA-N 1 1 280.368 0.899 10 10 CCCEMO COc1ccc(CN2CC[N@H+](C)[C@@H](CCO)C2)c(O)c1 ZINC000020452823 171207309 /nfs/dbraw/zinc/20/73/09/171207309.db2.gz UZWSPRJECGKXOB-ZDUSSCGKSA-N 1 1 280.368 0.899 10 10 CCCEMO COc1ccc(CN2CC[N@@H+](C)[C@@H](CCO)C2)c(O)c1 ZINC000020452823 171207310 /nfs/dbraw/zinc/20/73/10/171207310.db2.gz UZWSPRJECGKXOB-ZDUSSCGKSA-N 1 1 280.368 0.899 10 10 CCCEMO NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(O)c(O)c1O ZINC000022144736 171356233 /nfs/dbraw/zinc/35/62/33/171356233.db2.gz MAYFDRRIBPXHED-ZDUSSCGKSA-N 1 1 288.303 0.968 10 10 CCCEMO NC(=O)[C@@H]1CCC[N@@H+](CCC(=O)Nc2ccc(N)cc2)C1 ZINC000022166886 171366237 /nfs/dbraw/zinc/36/62/37/171366237.db2.gz XPDCTMFYOLIGEW-LLVKDONJSA-N 1 1 290.367 0.795 10 10 CCCEMO COc1cc(C[N@@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)c(O)cc1C ZINC000160407235 624770820 /nfs/dbraw/zinc/77/08/20/624770820.db2.gz BWIGXWHXFHZNKW-YGRLFVJLSA-N 1 1 294.351 0.784 10 10 CCCEMO COc1cc(C[N@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)c(O)cc1C ZINC000160407235 624770837 /nfs/dbraw/zinc/77/08/37/624770837.db2.gz BWIGXWHXFHZNKW-YGRLFVJLSA-N 1 1 294.351 0.784 10 10 CCCEMO C[C@@]1(CO)C[C@H](O)C[N@@H+]1Cc1cccc(F)c1O ZINC000895327525 632059382 /nfs/dbraw/zinc/05/93/82/632059382.db2.gz DLLNEHBORQKQJO-GWCFXTLKSA-N 1 1 255.289 0.849 10 10 CCCEMO C[C@@]1(CO)C[C@H](O)C[N@H+]1Cc1cccc(F)c1O ZINC000895327525 632059392 /nfs/dbraw/zinc/05/93/92/632059392.db2.gz DLLNEHBORQKQJO-GWCFXTLKSA-N 1 1 255.289 0.849 10 10 CCCEMO COCC[N@@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@H]1C ZINC000193075510 351809952 /nfs/dbraw/zinc/80/99/52/351809952.db2.gz PQEPVGDJZZBKNT-LLVKDONJSA-N 1 1 294.351 0.891 10 10 CCCEMO COCC[N@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@H]1C ZINC000193075510 351809953 /nfs/dbraw/zinc/80/99/53/351809953.db2.gz PQEPVGDJZZBKNT-LLVKDONJSA-N 1 1 294.351 0.891 10 10 CCCEMO Nc1ccc([NH+]2CCC3(CC2)NC(=O)NC3=O)cc1 ZINC000584615130 359181353 /nfs/dbraw/zinc/18/13/53/359181353.db2.gz KXQBZODEZCZXEC-UHFFFAOYSA-N 1 1 260.297 0.447 10 10 CCCEMO C[C@H](C(=O)Nc1ccc(N)cc1)[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000022220113 171377168 /nfs/dbraw/zinc/37/71/68/171377168.db2.gz WHLKOSBIIIHXRZ-GHMZBOCLSA-N 1 1 290.367 0.793 10 10 CCCEMO C[NH+](C)CCN(c1ccc(N)cc1)S(C)(=O)=O ZINC000142651445 350456889 /nfs/dbraw/zinc/45/68/89/350456889.db2.gz TXCOFUNEYLUKHR-UHFFFAOYSA-N 1 1 257.359 0.596 10 10 CCCEMO CNC(=O)C[N@@H+](C)CCCOc1ccc(N)cc1 ZINC000037269570 173081368 /nfs/dbraw/zinc/08/13/68/173081368.db2.gz HYZHUWGTLIPRQR-UHFFFAOYSA-N 1 1 251.330 0.716 10 10 CCCEMO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1cc(C)ccc1O ZINC000093441517 389036773 /nfs/dbraw/zinc/03/67/73/389036773.db2.gz QGBLUSNOQFVIBC-RYUDHWBXSA-N 1 1 265.309 0.809 10 10 CCCEMO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1cc(C)ccc1O ZINC000093441517 389036776 /nfs/dbraw/zinc/03/67/76/389036776.db2.gz QGBLUSNOQFVIBC-RYUDHWBXSA-N 1 1 265.309 0.809 10 10 CCCEMO CNC(=O)CN1CCC([NH2+]Cc2cccc(F)c2O)CC1 ZINC000164967145 331305417 /nfs/dbraw/zinc/30/54/17/331305417.db2.gz AQMKXZLFRPYYKP-UHFFFAOYSA-N 1 1 295.358 0.831 10 10 CCCEMO CN(C)c1ccc(CN(C)C(=O)[C@H]2COCC[NH2+]2)cc1 ZINC000088370437 649638647 /nfs/dbraw/zinc/63/86/47/649638647.db2.gz ZRHYTDFBRZFJHW-CQSZACIVSA-N 1 1 277.368 0.699 10 10 CCCEMO COCC[N@@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@@H]1C ZINC000193075525 351809772 /nfs/dbraw/zinc/80/97/72/351809772.db2.gz PQEPVGDJZZBKNT-NSHDSACASA-N 1 1 294.351 0.891 10 10 CCCEMO COCC[N@H+]1CCN(C(=O)c2cccc(O)c2O)C[C@@H]1C ZINC000193075525 351809775 /nfs/dbraw/zinc/80/97/75/351809775.db2.gz PQEPVGDJZZBKNT-NSHDSACASA-N 1 1 294.351 0.891 10 10 CCCEMO COC[C@H](C)OC(=O)[C@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000070205136 388954725 /nfs/dbraw/zinc/95/47/25/388954725.db2.gz FNLUOMVNHRFYEF-WCBMZHEXSA-N 1 1 269.297 0.546 10 10 CCCEMO CN1CCN(CCC[NH2+]Cc2ccc(O)c(O)c2)CC1 ZINC000020128359 171014308 /nfs/dbraw/zinc/01/43/08/171014308.db2.gz VBNSZTZKQCIGAL-UHFFFAOYSA-N 1 1 279.384 0.825 10 10 CCCEMO COCCOC(=O)[C@@](C)([NH3+])Cc1ccc(O)c(O)c1 ZINC000139012692 350444125 /nfs/dbraw/zinc/44/41/25/350444125.db2.gz RJFJDMMGJNSBJQ-ZDUSSCGKSA-N 1 1 269.297 0.547 10 10 CCCEMO C[N@H+]1CCCN(CC(=O)Nc2ccc(N)cc2)CC1 ZINC000020217479 171079928 /nfs/dbraw/zinc/07/99/28/171079928.db2.gz XZJGEWYXIHRCMG-UHFFFAOYSA-N 1 1 262.357 0.845 10 10 CCCEMO CC[C@H](C(N)=O)[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000061677767 523819719 /nfs/dbraw/zinc/81/97/19/523819719.db2.gz HRRPASDDSISKTK-CYBMUJFWSA-N 1 1 262.357 0.655 10 10 CCCEMO Nc1ccc(OC[C@@H](O)C[N@H+]2CC[C@H](O)C2)cc1 ZINC000061709692 527497620 /nfs/dbraw/zinc/49/76/20/527497620.db2.gz HWAITVJMQIWRQD-RYUDHWBXSA-N 1 1 252.314 0.075 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294.351 0.784 10 10 CCCEMO COc1cc(C[N@H+]2C[C@@H](C)O[C@@H](C(N)=O)C2)c(O)cc1C ZINC000160407371 624770119 /nfs/dbraw/zinc/77/01/19/624770119.db2.gz BWIGXWHXFHZNKW-QMTHXVAHSA-N 1 1 294.351 0.784 10 10 CCCEMO COC[C@@H](C)OC(=O)[C@H]([NH3+])Cc1ccc(O)c(O)c1 ZINC000070205137 256862508 /nfs/dbraw/zinc/86/25/08/256862508.db2.gz FNLUOMVNHRFYEF-PSASIEDQSA-N 1 1 269.297 0.546 10 10 CCCEMO NC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(N)cc2)C1 ZINC000022214875 171375470 /nfs/dbraw/zinc/37/54/70/171375470.db2.gz ULUICOUJYPBORN-JTQLQIEISA-N 1 1 276.340 0.405 10 10 CCCEMO C[C@@H]1C[N@H+](C)C[C@H](C(=O)NCc2ccc(O)cc2O)O1 ZINC000910944601 635863151 /nfs/dbraw/zinc/86/31/51/635863151.db2.gz UVHZPVTZDSAQDQ-NOZJJQNGSA-N 1 1 280.324 0.433 10 10 CCCEMO C[C@@H]1C[N@@H+](C)C[C@H](C(=O)NCc2ccc(O)cc2O)O1 ZINC000910944601 635863155 /nfs/dbraw/zinc/86/31/55/635863155.db2.gz UVHZPVTZDSAQDQ-NOZJJQNGSA-N 1 1 280.324 0.433 10 10 CCCEMO COc1cc(C)cc(C[N@H+]2C[C@@H](C)O[C@H](C(N)=O)C2)c1O ZINC000164498676 631910188 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