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](CN1CC[NH+](C)CC1)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735999545 944733069 /nfs/dbraw/zinc/73/30/69/944733069.db2.gz BZWNBDBBGBDLPV-GFCCVEGCSA-N 1 0 387.448 -0.553 20 50 GBGDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735999546 944733348 /nfs/dbraw/zinc/73/33/48/944733348.db2.gz BZWNBDBBGBDLPV-LBPRGKRZSA-N 1 0 387.448 -0.553 20 50 GBGDRO C[C@H](CN1CC[NH+](C)CC1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736002569 944731961 /nfs/dbraw/zinc/73/19/61/944731961.db2.gz QYWVALPSCCXKRU-GFCCVEGCSA-N 1 0 387.448 -0.553 20 50 GBGDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736002571 944732449 /nfs/dbraw/zinc/73/24/49/944732449.db2.gz QYWVALPSCCXKRU-LBPRGKRZSA-N 1 0 387.448 -0.553 20 50 GBGDRO C[NH+](C)C1(CNC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCOCC1 ZINC000736756047 944883619 /nfs/dbraw/zinc/88/36/19/944883619.db2.gz HJVFIXCJDWVNBF-UHFFFAOYSA-N 1 0 388.432 -0.079 20 50 GBGDRO C[NH+](C)C1(CNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCOCC1 ZINC000736757418 944884657 /nfs/dbraw/zinc/88/46/57/944884657.db2.gz SEAOYLRLPSOQIK-UHFFFAOYSA-N 1 0 388.432 -0.079 20 50 GBGDRO COCC[N@H+](C)CCCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736989109 944929288 /nfs/dbraw/zinc/92/92/88/944929288.db2.gz VGWKBKQOPFPKIC-UHFFFAOYSA-N 1 0 376.421 -0.221 20 50 GBGDRO COCC[N@H+](C)CCNC(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000736989323 944929499 /nfs/dbraw/zinc/92/94/99/944929499.db2.gz ABRDEBITDGJDLS-UHFFFAOYSA-N 1 0 392.420 -0.846 20 50 GBGDRO COCC[N@H+](C)CCNC(=O)NNC(=O)COc1ccccc1-c1nn[nH]n1 ZINC000736990555 944929524 /nfs/dbraw/zinc/92/95/24/944929524.db2.gz PXVHNCSXEMOYCF-UHFFFAOYSA-N 1 0 392.420 -0.846 20 50 GBGDRO COCC[NH+]1CCC(NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000737007602 944931371 /nfs/dbraw/zinc/93/13/71/944931371.db2.gz ODEQLMXSIYTUDK-UHFFFAOYSA-N 1 0 388.432 -0.079 20 50 GBGDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737008077 944931567 /nfs/dbraw/zinc/93/15/67/944931567.db2.gz SBHGTUKIXREASK-AWEZNQCLSA-N 1 0 388.432 -0.079 20 50 GBGDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737008082 944931032 /nfs/dbraw/zinc/93/10/32/944931032.db2.gz SBHGTUKIXREASK-CQSZACIVSA-N 1 0 388.432 -0.079 20 50 GBGDRO COCC[N@@H+]1CCC[C@H]1CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737009292 944931242 /nfs/dbraw/zinc/93/12/42/944931242.db2.gz ZBYARUAEFWVBBG-AWEZNQCLSA-N 1 0 388.432 -0.079 20 50 GBGDRO COCC[N@@H+]1CCC[C@@H]1CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737009295 944931961 /nfs/dbraw/zinc/93/19/61/944931961.db2.gz ZBYARUAEFWVBBG-CQSZACIVSA-N 1 0 388.432 -0.079 20 50 GBGDRO Cc1c(C=C(C#N)C(=O)NC[C@H]2C[N@H+](C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211538 944986783 /nfs/dbraw/zinc/98/67/83/944986783.db2.gz COZPSSSBCDBUNF-GSHXUFRSSA-N 1 0 383.460 -0.217 20 50 GBGDRO Cc1c(C=C(C#N)C(=O)NC[C@@H]2C[N@H+](C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211539 944987113 /nfs/dbraw/zinc/98/71/13/944987113.db2.gz COZPSSSBCDBUNF-KEQVLUGWSA-N 1 0 383.460 -0.217 20 50 GBGDRO Cc1c(C=C(C#N)C(=O)NC[C@H]2C[N@H+](C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211540 944987130 /nfs/dbraw/zinc/98/71/30/944987130.db2.gz COZPSSSBCDBUNF-LULHVWEPSA-N 1 0 383.460 -0.217 20 50 GBGDRO Cc1c(C=C(C#N)C(=O)NC[C@@H]2C[N@H+](C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211541 944986121 /nfs/dbraw/zinc/98/61/21/944986121.db2.gz COZPSSSBCDBUNF-XIEDVDOYSA-N 1 0 383.460 -0.217 20 50 GBGDRO Nc1cc(N)[nH+]c(SCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)n1 ZINC000737772655 945124161 /nfs/dbraw/zinc/12/41/61/945124161.db2.gz FDKBEYKUHZNERU-UHFFFAOYSA-N 1 0 386.401 -0.626 20 50 GBGDRO O=C(CN1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1)NNC(=O)C1CC1 ZINC000737872985 945140143 /nfs/dbraw/zinc/14/01/43/945140143.db2.gz JIVJAATZQOKZEU-UHFFFAOYSA-N 1 0 398.471 -0.068 20 50 GBGDRO O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000737918853 945152131 /nfs/dbraw/zinc/15/21/31/945152131.db2.gz OLCVSXZAIJERNV-GFCCVEGCSA-N 1 0 386.416 -0.187 20 50 GBGDRO O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000737918855 945152409 /nfs/dbraw/zinc/15/24/09/945152409.db2.gz OLCVSXZAIJERNV-LBPRGKRZSA-N 1 0 386.416 -0.187 20 50 GBGDRO O=C(COc1ccccc1-c1nn[nH]n1)NNC(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000737932580 945160138 /nfs/dbraw/zinc/16/01/38/945160138.db2.gz YZFKXHJULJDHKN-LLVKDONJSA-N 1 0 386.416 -0.187 20 50 GBGDRO O=C(COc1ccccc1-c1nn[nH]n1)NNC(=O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000737932581 945159414 /nfs/dbraw/zinc/15/94/14/945159414.db2.gz YZFKXHJULJDHKN-NSHDSACASA-N 1 0 386.416 -0.187 20 50 GBGDRO O=C(NC[C@H]1C[N@@H+]2CCC[C@H]2CO1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738050700 945176778 /nfs/dbraw/zinc/17/67/78/945176778.db2.gz FZOLYZPSHHOYMK-KBPBESRZSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738050701 945176982 /nfs/dbraw/zinc/17/69/82/945176982.db2.gz FZOLYZPSHHOYMK-KGLIPLIRSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738050702 945176707 /nfs/dbraw/zinc/17/67/07/945176707.db2.gz FZOLYZPSHHOYMK-UONOGXRCSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738050703 945176900 /nfs/dbraw/zinc/17/69/00/945176900.db2.gz FZOLYZPSHHOYMK-ZIAGYGMSSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@H]1C[N@@H+]2CCC[C@H]2CO1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738051181 945179092 /nfs/dbraw/zinc/17/90/92/945179092.db2.gz KMSZQNBHESPPLC-KBPBESRZSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738051182 945178146 /nfs/dbraw/zinc/17/81/46/945178146.db2.gz KMSZQNBHESPPLC-KGLIPLIRSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738051183 945178304 /nfs/dbraw/zinc/17/83/04/945178304.db2.gz KMSZQNBHESPPLC-UONOGXRCSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738051184 945177995 /nfs/dbraw/zinc/17/79/95/945177995.db2.gz KMSZQNBHESPPLC-ZIAGYGMSSA-N 1 0 386.416 -0.326 20 50 GBGDRO O=C(NCCCC[NH+]1CCOCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738055391 945180040 /nfs/dbraw/zinc/18/00/40/945180040.db2.gz YLUXUZLHZVJNPA-UHFFFAOYSA-N 1 0 388.432 -0.077 20 50 GBGDRO CC(C)C[NH+]1CCN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000820093357 945350785 /nfs/dbraw/zinc/35/07/85/945350785.db2.gz WMRWAGMGUUTIRW-UHFFFAOYSA-N 1 0 386.460 -0.099 20 50 GBGDRO CC(C)C[NH+]1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820093375 945349773 /nfs/dbraw/zinc/34/97/73/945349773.db2.gz WZQBVBLLIJPLDN-UHFFFAOYSA-N 1 0 386.460 -0.099 20 50 GBGDRO C[C@@H]1C[NH+](CCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cn2C)C[C@@H](C)O1 ZINC000820752600 945552318 /nfs/dbraw/zinc/55/23/18/945552318.db2.gz OUGBOGAJPABKBP-GHMZBOCLSA-N 1 0 376.421 -0.535 20 50 GBGDRO C[C@@H]1C[N@@H+](CCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cn2C)C[C@H](C)O1 ZINC000820752601 945550473 /nfs/dbraw/zinc/55/04/73/945550473.db2.gz OUGBOGAJPABKBP-PHIMTYICSA-N 1 0 376.421 -0.535 20 50 GBGDRO C[C@H]1C[NH+](CCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cn2C)C[C@H](C)O1 ZINC000820752602 945551375 /nfs/dbraw/zinc/55/13/75/945551375.db2.gz OUGBOGAJPABKBP-QWRGUYRKSA-N 1 0 376.421 -0.535 20 50 GBGDRO CC[N@H+](C)C[C@H]1CCN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821159461 945644538 /nfs/dbraw/zinc/64/45/38/945644538.db2.gz BZOYGZPHORWQKR-CYBMUJFWSA-N 1 0 386.460 -0.099 20 50 GBGDRO CC[N@H+](C)C[C@@H]1CCN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821159462 945645013 /nfs/dbraw/zinc/64/50/13/945645013.db2.gz BZOYGZPHORWQKR-ZDUSSCGKSA-N 1 0 386.460 -0.099 20 50 GBGDRO CC[N@H+](C)C[C@H]1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821160841 945644206 /nfs/dbraw/zinc/64/42/06/945644206.db2.gz RDZXOXROAFBOOA-CYBMUJFWSA-N 1 0 386.460 -0.099 20 50 GBGDRO CC[N@H+](C)C[C@@H]1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821160843 945644616 /nfs/dbraw/zinc/64/46/16/945644616.db2.gz RDZXOXROAFBOOA-ZDUSSCGKSA-N 1 0 386.460 -0.099 20 50 GBGDRO CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821241331 945659282 /nfs/dbraw/zinc/65/92/82/945659282.db2.gz MPDQFBBBEKPSBG-BXUZGUMPSA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@H+]1C[C@H](NC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)[C@@H](C)C1 ZINC000821241332 945658113 /nfs/dbraw/zinc/65/81/13/945658113.db2.gz MPDQFBBBEKPSBG-FZMZJTMJSA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@@H+]1C[C@@H](C)[C@@H](NC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821241333 945658207 /nfs/dbraw/zinc/65/82/07/945658207.db2.gz MPDQFBBBEKPSBG-RISCZKNCSA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@@H+]1C[C@H](C)[C@H](NC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821241334 945658768 /nfs/dbraw/zinc/65/87/68/945658768.db2.gz MPDQFBBBEKPSBG-SMDDNHRTSA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@H+]1C[C@H](NC(=O)NNC(=O)COc2ccccc2-c2nn[nH]n2)[C@@H](C)C1 ZINC000821242636 945659710 /nfs/dbraw/zinc/65/97/10/945659710.db2.gz VSUODWBBLUWVJY-AAEUAGOBSA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)NNC(=O)COc2ccccc2-c2nn[nH]n2)C1 ZINC000821242637 945659092 /nfs/dbraw/zinc/65/90/92/945659092.db2.gz VSUODWBBLUWVJY-DGCLKSJQSA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@@H+]1C[C@H](C)[C@H](NC(=O)NNC(=O)COc2ccccc2-c2nn[nH]n2)C1 ZINC000821242639 945659074 /nfs/dbraw/zinc/65/90/74/945659074.db2.gz VSUODWBBLUWVJY-WCQYABFASA-N 1 0 388.432 -0.084 20 50 GBGDRO CC[N@@H+]1C[C@@H](C)[C@@H](NC(=O)NNC(=O)COc2ccccc2-c2nn[nH]n2)C1 ZINC000821242641 945658735 /nfs/dbraw/zinc/65/87/35/945658735.db2.gz VSUODWBBLUWVJY-YPMHNXCESA-N 1 0 388.432 -0.084 20 50 GBGDRO C[NH+](C)CC1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000821583243 945725337 /nfs/dbraw/zinc/72/53/37/945725337.db2.gz NLYFMGXULCTMGC-UHFFFAOYSA-N 1 0 386.460 -0.099 20 50 GBGDRO C[NH+](C)CC1CCN(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000821583555 945724865 /nfs/dbraw/zinc/72/48/65/945724865.db2.gz ZLKVBDNTNPAPAL-UHFFFAOYSA-N 1 0 386.460 -0.099 20 50 GBGDRO C[NH+](C)CCN1C[C@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1=O ZINC000821586999 945727746 /nfs/dbraw/zinc/72/77/46/945727746.db2.gz AXUVDRXMJIKMBX-CYBMUJFWSA-N 1 0 386.416 -0.962 20 50 GBGDRO C[NH+](C)CCN1C[C@@H](C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1=O ZINC000821587000 945727893 /nfs/dbraw/zinc/72/78/93/945727893.db2.gz AXUVDRXMJIKMBX-ZDUSSCGKSA-N 1 0 386.416 -0.962 20 50 GBGDRO C[NH+](C)CCN1C[C@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1=O ZINC000821587109 945727341 /nfs/dbraw/zinc/72/73/41/945727341.db2.gz GYLYDKWSPMMREU-CYBMUJFWSA-N 1 0 386.416 -0.962 20 50 GBGDRO C[NH+](C)CCN1C[C@@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1=O ZINC000821587110 945728146 /nfs/dbraw/zinc/72/81/46/945728146.db2.gz GYLYDKWSPMMREU-ZDUSSCGKSA-N 1 0 386.416 -0.962 20 50 GBGDRO COCCC[N@H+](C)CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821687130 945813815 /nfs/dbraw/zinc/81/38/15/945813815.db2.gz PMLHVIFSFZIJAB-UHFFFAOYSA-N 1 0 376.421 -0.221 20 50 GBGDRO COCCC[N@H+](C)CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821687309 945814908 /nfs/dbraw/zinc/81/49/08/945814908.db2.gz YBWPTZXMEQWAEL-UHFFFAOYSA-N 1 0 376.421 -0.221 20 50 GBGDRO Cc1c(C=C(C#N)C(=O)NCC2(O)CC[NH+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000822027688 945937267 /nfs/dbraw/zinc/93/72/67/945937267.db2.gz IXVSGOMLEUVCRY-RIYZIHGNSA-N 1 0 384.444 -0.007 20 50 GBGDRO Cc1c(C=C(C#N)C(=O)NCC2(O)CC[NH+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000822027689 945935886 /nfs/dbraw/zinc/93/58/86/945935886.db2.gz IXVSGOMLEUVCRY-ZSOIEALJSA-N 1 0 384.444 -0.007 20 50 GBGDRO Nc1cc(N)[nH+]c(SCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)n1 ZINC000822907600 946214912 /nfs/dbraw/zinc/21/49/12/946214912.db2.gz VAVRJKBXQFIUBF-UHFFFAOYSA-N 1 0 386.401 -0.626 20 50 GBGDRO O=C(CN1CC[C@H]([NH+]2CCCC2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822991441 946248223 /nfs/dbraw/zinc/24/82/23/946248223.db2.gz DBAXDUPSSMFENR-HNNXBMFYSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[C@@H]([NH+]2CCCC2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822991442 946249080 /nfs/dbraw/zinc/24/90/80/946249080.db2.gz DBAXDUPSSMFENR-OAHLLOKOSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[C@H]([NH+]2CCCC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993136 946252807 /nfs/dbraw/zinc/25/28/07/946252807.db2.gz OZUQIIMIGDUOFC-HNNXBMFYSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[C@@H]([NH+]2CCCC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993137 946252766 /nfs/dbraw/zinc/25/27/66/946252766.db2.gz OZUQIIMIGDUOFC-OAHLLOKOSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[NH+](C2CCC2)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996509 946255265 /nfs/dbraw/zinc/25/52/65/946255265.db2.gz GALNVFMEZNWJSC-UHFFFAOYSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[NH+](CC2CC2)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996523 946253454 /nfs/dbraw/zinc/25/34/54/946253454.db2.gz GNTVFORCMQUBME-UHFFFAOYSA-N 1 0 384.444 -0.345 20 50 GBGDRO O=C(CN1CC[NH+](C2CCC2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822996851 946257672 /nfs/dbraw/zinc/25/76/72/946257672.db2.gz KLSQCDDOGGJNSW-UHFFFAOYSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[NH+](CC2CC2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997795 946258569 /nfs/dbraw/zinc/25/85/69/946258569.db2.gz VGCNRBORDNMXDR-UHFFFAOYSA-N 1 0 384.444 -0.345 20 50 GBGDRO O=C(CN1CC[N@@H+]2CCCC[C@H]2C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823001024 946259929 /nfs/dbraw/zinc/25/99/29/946259929.db2.gz IIQBTMCJFZAHOM-HNNXBMFYSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[N@@H+]2CCCC[C@@H]2C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823001225 946259415 /nfs/dbraw/zinc/25/94/15/946259415.db2.gz IIQBTMCJFZAHOM-OAHLLOKOSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[N@@H+]2CCCC[C@H]2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823002414 946261940 /nfs/dbraw/zinc/26/19/40/946261940.db2.gz XUKQEVHFSFQQEP-HNNXBMFYSA-N 1 0 384.444 -0.202 20 50 GBGDRO O=C(CN1CC[N@@H+]2CCCC[C@@H]2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823002425 946261110 /nfs/dbraw/zinc/26/11/10/946261110.db2.gz XUKQEVHFSFQQEP-OAHLLOKOSA-N 1 0 384.444 -0.202 20 50 GBGDRO CC(C)(C)C[N@H+](CCO)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824085156 607922289 /nfs/dbraw/zinc/92/22/89/607922289.db2.gz CPVZWVIPNBOGGM-UHFFFAOYSA-N 1 0 375.433 -0.032 20 50 GBGDRO CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](C)CCCc1[nH]nc(N)c1-c1nn[nH]n1 ZINC000824228606 946628860 /nfs/dbraw/zinc/62/88/60/946628860.db2.gz KAWNOENSLAKEMU-JTQLQIEISA-N 1 0 392.468 -0.382 20 50 GBGDRO CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](C)CCCc1[nH]nc(N)c1-c1nn[nH]n1 ZINC000824228608 946629382 /nfs/dbraw/zinc/62/93/82/946629382.db2.gz KAWNOENSLAKEMU-SNVBAGLBSA-N 1 0 392.468 -0.382 20 50 GBGDRO C[C@H](NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1cc[nH+]cc1 ZINC000824632971 609171624 /nfs/dbraw/zinc/17/16/24/609171624.db2.gz FYAWSGXFBGGSDJ-JTQLQIEISA-N 1 0 388.413 -0.506 20 50 GBGDRO C[C@@H](NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1cc[nH+]cc1 ZINC000824632972 609171765 /nfs/dbraw/zinc/17/17/65/609171765.db2.gz FYAWSGXFBGGSDJ-SNVBAGLBSA-N 1 0 388.413 -0.506 20 50 GBGDRO C[C@H](NS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)NNc1cc[nH+]cc1 ZINC000824640494 609171726 /nfs/dbraw/zinc/17/17/26/609171726.db2.gz JTXDTYUKJLZXHC-JTQLQIEISA-N 1 0 388.413 -0.506 20 50 GBGDRO C[C@@H](NS(=O)(=O)c1cccc(-c2nn[nH]n2)c1)C(=O)NNc1cc[nH+]cc1 ZINC000824640495 609171843 /nfs/dbraw/zinc/17/18/43/609171843.db2.gz JTXDTYUKJLZXHC-SNVBAGLBSA-N 1 0 388.413 -0.506 20 50 GBGDRO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825000612 607922163 /nfs/dbraw/zinc/92/21/63/607922163.db2.gz SZQYMDNKNHCUJE-DOMZBBRYSA-N 1 0 384.444 -0.204 20 50 GBGDRO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825000613 607922226 /nfs/dbraw/zinc/92/22/26/607922226.db2.gz SZQYMDNKNHCUJE-IUODEOHRSA-N 1 0 384.444 -0.204 20 50 GBGDRO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825000614 607922173 /nfs/dbraw/zinc/92/21/73/607922173.db2.gz SZQYMDNKNHCUJE-SWLSCSKDSA-N 1 0 384.444 -0.204 20 50 GBGDRO C[C@H]1C[N@@H+]2CCC[C@H]2CN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825000615 607922235 /nfs/dbraw/zinc/92/22/35/607922235.db2.gz SZQYMDNKNHCUJE-WFASDCNBSA-N 1 0 384.444 -0.204 20 50 GBGDRO CC[C@@](C)(CC(=O)OC)[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825042840 607925013 /nfs/dbraw/zinc/92/50/13/607925013.db2.gz ADFPKRFKEFJCPT-KRWDZBQOSA-N 1 0 389.416 -0.051 20 50 GBGDRO CC[C@](C)(CC(=O)OC)[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825042841 607925362 /nfs/dbraw/zinc/92/53/62/607925362.db2.gz ADFPKRFKEFJCPT-QGZVFWFLSA-N 1 0 389.416 -0.051 20 50 GBGDRO CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H]1CC[N@@H+](C2CC2)C1 ZINC000825892478 607922512 /nfs/dbraw/zinc/92/25/12/607922512.db2.gz MICRFZUILHFKSG-HNNXBMFYSA-N 1 0 384.444 -0.204 20 50 GBGDRO CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000825892480 607922478 /nfs/dbraw/zinc/92/24/78/607922478.db2.gz MICRFZUILHFKSG-OAHLLOKOSA-N 1 0 384.444 -0.204 20 50 GBGDRO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H](CO)C(C)(C)C ZINC000825892863 607925215 /nfs/dbraw/zinc/92/52/15/607925215.db2.gz WTVDPXFDWRVVNP-CYBMUJFWSA-N 1 0 375.433 -0.034 20 50 GBGDRO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H](CO)C(C)(C)C ZINC000825892864 607925138 /nfs/dbraw/zinc/92/51/38/607925138.db2.gz WTVDPXFDWRVVNP-ZDUSSCGKSA-N 1 0 375.433 -0.034 20 50 GBGDRO C[N@H+](CCCn1ccnc1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825938394 608418652 /nfs/dbraw/zinc/41/86/52/608418652.db2.gz RLVAEYHWMGWECG-UHFFFAOYSA-N 1 0 383.416 -0.154 20 50 GBGDRO C[N@H+](CCCn1ccnc1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825938710 608418340 /nfs/dbraw/zinc/41/83/40/608418340.db2.gz WZMKASLHIAWCMS-UHFFFAOYSA-N 1 0 383.416 -0.154 20 50 GBGDRO CNC(=O)C1([NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCCC1 ZINC000826052644 607925281 /nfs/dbraw/zinc/92/52/81/607925281.db2.gz RGJHXSPKJOLBQZ-UHFFFAOYSA-N 1 0 386.416 -0.724 20 50 GBGDRO COC[C@](C)(CCO)[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826148829 607924097 /nfs/dbraw/zinc/92/40/97/607924097.db2.gz RPVVHNPELUBOFJ-INIZCTEOSA-N 1 0 377.405 -0.995 20 50 GBGDRO COC[C@@](C)(CCO)[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826148830 607924395 /nfs/dbraw/zinc/92/43/95/607924395.db2.gz RPVVHNPELUBOFJ-MRXNPFEDSA-N 1 0 377.405 -0.995 20 50 GBGDRO NC(=O)C1([NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCCCC1 ZINC000826389928 607925542 /nfs/dbraw/zinc/92/55/42/607925542.db2.gz LPOMTACTGCTAFT-UHFFFAOYSA-N 1 0 386.416 -0.595 20 50 GBGDRO O=C(C[N@@H+]1CC[C@@H]([C@H]2CCOC2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410160 607558593 /nfs/dbraw/zinc/55/85/93/607558593.db2.gz DZLRSLRVMRECKY-CABCVRRESA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@H]([C@H]2CCOC2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410161 607559157 /nfs/dbraw/zinc/55/91/57/607559157.db2.gz DZLRSLRVMRECKY-GJZGRUSLSA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@@H]([C@@H]2CCOC2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410162 607559105 /nfs/dbraw/zinc/55/91/05/607559105.db2.gz DZLRSLRVMRECKY-HUUCEWRRSA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@H]([C@@H]2CCOC2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410163 607558815 /nfs/dbraw/zinc/55/88/15/607558815.db2.gz DZLRSLRVMRECKY-LSDHHAIUSA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@@H]([C@H]2CCOC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826410837 607556918 /nfs/dbraw/zinc/55/69/18/607556918.db2.gz ZUHJHBPERGDGJS-CABCVRRESA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@H]([C@H]2CCOC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826410838 607556716 /nfs/dbraw/zinc/55/67/16/607556716.db2.gz ZUHJHBPERGDGJS-GJZGRUSLSA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@@H]([C@@H]2CCOC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826410839 607556646 /nfs/dbraw/zinc/55/66/46/607556646.db2.gz ZUHJHBPERGDGJS-HUUCEWRRSA-N 1 0 385.428 -0.014 20 50 GBGDRO O=C(C[N@@H+]1CC[C@H]([C@@H]2CCOC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826410840 607556996 /nfs/dbraw/zinc/55/69/96/607556996.db2.gz ZUHJHBPERGDGJS-LSDHHAIUSA-N 1 0 385.428 -0.014 20 50 GBGDRO C[C@H](CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)N1CC[NH+](C)CC1 ZINC001574950688 949543070 /nfs/dbraw/zinc/54/30/70/949543070.db2.gz SBZOHXWQVRECPO-GFCCVEGCSA-N 1 0 387.448 -0.553 20 50 GBGDRO C[C@@H](CNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)N1CC[NH+](C)CC1 ZINC001574950689 949543342 /nfs/dbraw/zinc/54/33/42/949543342.db2.gz SBZOHXWQVRECPO-LBPRGKRZSA-N 1 0 387.448 -0.553 20 50 GBGDRO