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](C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000173432950 198214901 /nfs/dbraw/zinc/21/49/01/198214901.db2.gz ONONCMFRACQHFP-ZIAGYGMSSA-N 2 2 307.394 2.214 10 5 DEBELP C[C@@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000173345584 186179038 /nfs/dbraw/zinc/17/90/38/186179038.db2.gz SWHNOPHXMPBXEE-CZUORRHYSA-N 2 2 307.394 2.092 10 5 DEBELP Cc1cc(N(C)CC[NH+](C)C)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000080684899 355380610 /nfs/dbraw/zinc/38/06/10/355380610.db2.gz QAWQHZYDKROVRL-UHFFFAOYSA-N 2 2 315.377 2.358 10 5 DEBELP COc1ccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000159003837 197318356 /nfs/dbraw/zinc/31/83/56/197318356.db2.gz NAFCLQFRGWAESB-AWEZNQCLSA-N 2 2 316.361 2.465 10 5 DEBELP COc1ccc(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000159003837 197318357 /nfs/dbraw/zinc/31/83/57/197318357.db2.gz NAFCLQFRGWAESB-AWEZNQCLSA-N 2 2 316.361 2.465 10 5 DEBELP CC(=O)c1ccc(NCC[N@@H+](C)CCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000596423693 358684016 /nfs/dbraw/zinc/68/40/16/358684016.db2.gz AFTMLSBJLNMMGC-UHFFFAOYSA-N 2 2 322.409 2.093 10 5 DEBELP CC(=O)c1ccc(NCC[N@H+](C)CCC[NH+](C)C)c([N+](=O)[O-])c1 ZINC000596423693 358684017 /nfs/dbraw/zinc/68/40/17/358684017.db2.gz AFTMLSBJLNMMGC-UHFFFAOYSA-N 2 2 322.409 2.093 10 5 DEBELP COCC[N@@H+]1CCC[C@@H]1C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380167 402695014 /nfs/dbraw/zinc/69/50/14/402695014.db2.gz BLUYYMKKNWTTJE-XJKSGUPXSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@@H]1C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380167 402695015 /nfs/dbraw/zinc/69/50/15/402695015.db2.gz BLUYYMKKNWTTJE-XJKSGUPXSA-N 2 2 307.394 2.356 10 5 DEBELP Cc1c([C@@H](C)[NH2+]C[C@@H](O)C[NH+]2CCCCC2)cccc1[N+](=O)[O-] ZINC000151294139 402027862 /nfs/dbraw/zinc/02/78/62/402027862.db2.gz ZBYWUUPYJKXVIN-HUUCEWRRSA-N 2 2 321.421 2.401 10 5 DEBELP CC[C@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000151315468 402028980 /nfs/dbraw/zinc/02/89/80/402028980.db2.gz ZRSNJWSUKSATLC-IRXDYDNUSA-N 2 2 321.421 2.482 10 5 DEBELP C[C@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000173345540 186178675 /nfs/dbraw/zinc/17/86/75/186178675.db2.gz SWHNOPHXMPBXEE-BBRMVZONSA-N 2 2 307.394 2.092 10 5 DEBELP Cc1ccc([C@@H](C)[NH2+]C[C@H](O)C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000151283672 402027521 /nfs/dbraw/zinc/02/75/21/402027521.db2.gz LFMBLRFXLUPUJC-ZBFHGGJFSA-N 2 2 321.421 2.401 10 5 DEBELP COc1ccc([N+](=O)[O-])cc1C[N@H+](C)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000261854559 145233920 /nfs/dbraw/zinc/23/39/20/145233920.db2.gz DWFIABFMUUVKJD-NNQSOWQGSA-N 2 2 305.378 2.318 10 5 DEBELP COc1ccc([N+](=O)[O-])cc1C[N@@H+](C)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000261854559 145233922 /nfs/dbraw/zinc/23/39/22/145233922.db2.gz DWFIABFMUUVKJD-NNQSOWQGSA-N 2 2 305.378 2.318 10 5 DEBELP CC[C@@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000151315527 402029145 /nfs/dbraw/zinc/02/91/45/402029145.db2.gz ZRSNJWSUKSATLC-DLBZAZTESA-N 2 2 321.421 2.482 10 5 DEBELP Cc1c([C@H](C)[NH2+]C[C@@H](O)C[NH+]2CCCCC2)cccc1[N+](=O)[O-] ZINC000151294206 402028094 /nfs/dbraw/zinc/02/80/94/402028094.db2.gz ZBYWUUPYJKXVIN-LSDHHAIUSA-N 2 2 321.421 2.401 10 5 DEBELP C[C@@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000151324816 402030293 /nfs/dbraw/zinc/03/02/93/402030293.db2.gz RSIJEJISTBNEPW-CJNGLKHVSA-N 2 2 307.394 2.092 10 5 DEBELP C[C@H]1C[C@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@@H+]1C ZINC000123356182 402123647 /nfs/dbraw/zinc/12/36/47/402123647.db2.gz MLCXINTVJOKMAM-UONOGXRCSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@H]1C[C@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@H+]1C ZINC000123356182 402123650 /nfs/dbraw/zinc/12/36/50/402123650.db2.gz MLCXINTVJOKMAM-UONOGXRCSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@H]1C[C@H]([N@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123356182 402123651 /nfs/dbraw/zinc/12/36/51/402123651.db2.gz MLCXINTVJOKMAM-UONOGXRCSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@H]1C[C@H]([N@@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123356182 402123653 /nfs/dbraw/zinc/12/36/53/402123653.db2.gz MLCXINTVJOKMAM-UONOGXRCSA-N 2 2 307.394 2.388 10 5 DEBELP Cc1cc([N+](=O)[O-])ccc1C[NH+]1CCC([N@H+](C)CCCO)CC1 ZINC000183348331 356169287 /nfs/dbraw/zinc/16/92/87/356169287.db2.gz KLSKCGDLIHCHAN-UHFFFAOYSA-N 2 2 321.421 2.182 10 5 DEBELP Cc1cc([N+](=O)[O-])ccc1C[NH+]1CCC([N@@H+](C)CCCO)CC1 ZINC000183348331 356169291 /nfs/dbraw/zinc/16/92/91/356169291.db2.gz KLSKCGDLIHCHAN-UHFFFAOYSA-N 2 2 321.421 2.182 10 5 DEBELP COc1cc(C[N@@H+]2CC[C@@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])cc1OC ZINC000261707190 145219240 /nfs/dbraw/zinc/21/92/40/145219240.db2.gz MDRSTBUZXDGLKV-OAHLLOKOSA-N 2 2 323.393 2.171 10 5 DEBELP COc1cc(C[N@H+]2CC[C@@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])cc1OC ZINC000261707190 145219241 /nfs/dbraw/zinc/21/92/41/145219241.db2.gz MDRSTBUZXDGLKV-OAHLLOKOSA-N 2 2 323.393 2.171 10 5 DEBELP CC[C@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000151315582 402028895 /nfs/dbraw/zinc/02/88/95/402028895.db2.gz ZRSNJWSUKSATLC-SJORKVTESA-N 2 2 321.421 2.482 10 5 DEBELP C[NH+](C)C1CC[NH+](CCCOc2ccc([N+](=O)[O-])cc2)CC1 ZINC000193413360 424868581 /nfs/dbraw/zinc/86/85/81/424868581.db2.gz DWDIERIALYGUKP-UHFFFAOYSA-N 2 2 307.394 2.390 10 5 DEBELP Cc1c([C@H](C)[NH2+]C[C@H](O)C[NH+]2CCCCC2)cccc1[N+](=O)[O-] ZINC000151294068 402028066 /nfs/dbraw/zinc/02/80/66/402028066.db2.gz ZBYWUUPYJKXVIN-GJZGRUSLSA-N 2 2 321.421 2.401 10 5 DEBELP COCC[N@@H+]1CCC[C@H]1C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380138 402695179 /nfs/dbraw/zinc/69/51/79/402695179.db2.gz BLUYYMKKNWTTJE-BBRMVZONSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@H]1C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380138 402695181 /nfs/dbraw/zinc/69/51/81/402695181.db2.gz BLUYYMKKNWTTJE-BBRMVZONSA-N 2 2 307.394 2.356 10 5 DEBELP C[C@@H](C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000173432912 198214225 /nfs/dbraw/zinc/21/42/25/198214225.db2.gz ONONCMFRACQHFP-KBPBESRZSA-N 2 2 307.394 2.214 10 5 DEBELP Cc1cc([N+](=O)[O-])ccc1C[N@@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000183370474 402760879 /nfs/dbraw/zinc/76/08/79/402760879.db2.gz RKIHTDINHAVWFQ-OAHLLOKOSA-N 2 2 319.405 2.057 10 5 DEBELP Cc1cc([N+](=O)[O-])ccc1C[N@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000183370474 402760881 /nfs/dbraw/zinc/76/08/81/402760881.db2.gz RKIHTDINHAVWFQ-OAHLLOKOSA-N 2 2 319.405 2.057 10 5 DEBELP Cc1nn(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2C)c(C)c1[N+](=O)[O-] ZINC000176076936 624617397 /nfs/dbraw/zinc/61/73/97/624617397.db2.gz BSMSBEHGPXKDHQ-CQSZACIVSA-N 2 2 318.381 2.035 10 5 DEBELP Cc1nn(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2C)c(C)c1[N+](=O)[O-] ZINC000176076936 624617401 /nfs/dbraw/zinc/61/74/01/624617401.db2.gz BSMSBEHGPXKDHQ-CQSZACIVSA-N 2 2 318.381 2.035 10 5 DEBELP C[C@H]1C[C@@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@@H+]1C ZINC000123356450 402123261 /nfs/dbraw/zinc/12/32/61/402123261.db2.gz MLCXINTVJOKMAM-KBPBESRZSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@H]1C[C@@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@H+]1C ZINC000123356450 402123264 /nfs/dbraw/zinc/12/32/64/402123264.db2.gz MLCXINTVJOKMAM-KBPBESRZSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@H]1C[C@@H]([N@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123356450 402123265 /nfs/dbraw/zinc/12/32/65/402123265.db2.gz MLCXINTVJOKMAM-KBPBESRZSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@H]1C[C@@H]([N@@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123356450 402123268 /nfs/dbraw/zinc/12/32/68/402123268.db2.gz MLCXINTVJOKMAM-KBPBESRZSA-N 2 2 307.394 2.388 10 5 DEBELP Cc1cc([N+](=O)[O-])ccc1C[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000183370495 402761036 /nfs/dbraw/zinc/76/10/36/402761036.db2.gz RKIHTDINHAVWFQ-HNNXBMFYSA-N 2 2 319.405 2.057 10 5 DEBELP Cc1cc([N+](=O)[O-])ccc1C[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000183370495 402761040 /nfs/dbraw/zinc/76/10/40/402761040.db2.gz RKIHTDINHAVWFQ-HNNXBMFYSA-N 2 2 319.405 2.057 10 5 DEBELP C[C@@H]1C[C@@H]([NH+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000154404576 648003483 /nfs/dbraw/zinc/00/34/83/648003483.db2.gz XYWVZIWRVQZZHJ-INWMFGNUSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([NH+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000154404576 648003485 /nfs/dbraw/zinc/00/34/85/648003485.db2.gz XYWVZIWRVQZZHJ-INWMFGNUSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([N@H+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000154404576 648003487 /nfs/dbraw/zinc/00/34/87/648003487.db2.gz XYWVZIWRVQZZHJ-INWMFGNUSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([N@@H+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000154404576 648003490 /nfs/dbraw/zinc/00/34/90/648003490.db2.gz XYWVZIWRVQZZHJ-INWMFGNUSA-N 2 2 307.394 2.043 10 5 DEBELP Cc1ccc([C@@H](C)[NH2+]C[C@@H](O)C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000151283795 402027485 /nfs/dbraw/zinc/02/74/85/402027485.db2.gz LFMBLRFXLUPUJC-GDBMZVCRSA-N 2 2 321.421 2.401 10 5 DEBELP C[C@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000151324734 402029754 /nfs/dbraw/zinc/02/97/54/402029754.db2.gz RSIJEJISTBNEPW-BBRMVZONSA-N 2 2 307.394 2.092 10 5 DEBELP Cc1nn(C[NH+]2CCC(C[NH+]3CCCC3)CC2)c(C)c1[N+](=O)[O-] ZINC000151826434 647025672 /nfs/dbraw/zinc/02/56/72/647025672.db2.gz IIVPWIBIOLBOLV-UHFFFAOYSA-N 2 2 321.425 2.173 10 5 DEBELP Cc1ccc([C@H](C)[NH2+]C[C@H](O)C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000151283739 402027516 /nfs/dbraw/zinc/02/75/16/402027516.db2.gz LFMBLRFXLUPUJC-HOCLYGCPSA-N 2 2 321.421 2.401 10 5 DEBELP COc1ccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000159003706 402316383 /nfs/dbraw/zinc/31/63/83/402316383.db2.gz NAFCLQFRGWAESB-CQSZACIVSA-N 2 2 316.361 2.465 10 5 DEBELP COc1ccc(C[N@H+]2CCC[C@@H]2Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000159003706 402316386 /nfs/dbraw/zinc/31/63/86/402316386.db2.gz NAFCLQFRGWAESB-CQSZACIVSA-N 2 2 316.361 2.465 10 5 DEBELP O=[N+]([O-])c1cccc([C@@H](O)C[NH+]2CCC([NH+]3CCCC3)CC2)c1 ZINC000137055484 401978039 /nfs/dbraw/zinc/97/80/39/401978039.db2.gz CNQWDYHGJDHMBN-KRWDZBQOSA-N 2 2 319.405 2.188 10 5 DEBELP CC(=O)c1cc(NCC[N@@H+](C)CCC[NH+](C)C)ccc1[N+](=O)[O-] ZINC000596425659 358683797 /nfs/dbraw/zinc/68/37/97/358683797.db2.gz TXQCRMPTDHWSGW-UHFFFAOYSA-N 2 2 322.409 2.093 10 5 DEBELP CC(=O)c1cc(NCC[N@H+](C)CCC[NH+](C)C)ccc1[N+](=O)[O-] ZINC000596425659 358683802 /nfs/dbraw/zinc/68/38/02/358683802.db2.gz TXQCRMPTDHWSGW-UHFFFAOYSA-N 2 2 322.409 2.093 10 5 DEBELP C[C@@H]([NH2+]C[C@H](C)C[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000173432936 287035066 /nfs/dbraw/zinc/03/50/66/287035066.db2.gz ONONCMFRACQHFP-UONOGXRCSA-N 2 2 307.394 2.214 10 5 DEBELP C[C@@H]1C[C@H]([NH+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000154404392 648003302 /nfs/dbraw/zinc/00/33/02/648003302.db2.gz XYWVZIWRVQZZHJ-XPKDYRNWSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@H]([NH+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000154404392 648003305 /nfs/dbraw/zinc/00/33/05/648003305.db2.gz XYWVZIWRVQZZHJ-XPKDYRNWSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@H]([N@H+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000154404392 648003308 /nfs/dbraw/zinc/00/33/08/648003308.db2.gz XYWVZIWRVQZZHJ-XPKDYRNWSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@H]([N@@H+](C)C[C@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000154404392 648003313 /nfs/dbraw/zinc/00/33/13/648003313.db2.gz XYWVZIWRVQZZHJ-XPKDYRNWSA-N 2 2 307.394 2.043 10 5 DEBELP COCC[N@@H+]1CCC[C@H]1C[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421005 277223403 /nfs/dbraw/zinc/22/34/03/277223403.db2.gz QTBRAEOZHCNQLO-BBRMVZONSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@H]1C[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421005 277223404 /nfs/dbraw/zinc/22/34/04/277223404.db2.gz QTBRAEOZHCNQLO-BBRMVZONSA-N 2 2 307.394 2.356 10 5 DEBELP C[C@H](C[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000173432922 198214551 /nfs/dbraw/zinc/21/45/51/198214551.db2.gz ONONCMFRACQHFP-KGLIPLIRSA-N 2 2 307.394 2.214 10 5 DEBELP O=[N+]([O-])c1cccc([C@H](O)C[NH+]2CCC([NH+]3CCCC3)CC2)c1 ZINC000137055443 401977922 /nfs/dbraw/zinc/97/79/22/401977922.db2.gz CNQWDYHGJDHMBN-QGZVFWFLSA-N 2 2 319.405 2.188 10 5 DEBELP C[C@@H]1C[C@H]([NH+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000246366397 685128750 /nfs/dbraw/zinc/12/87/50/685128750.db2.gz XYWVZIWRVQZZHJ-XNRPHZJLSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@H]([NH+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000246366397 685128753 /nfs/dbraw/zinc/12/87/53/685128753.db2.gz XYWVZIWRVQZZHJ-XNRPHZJLSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@H]([N@H+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000246366397 685128756 /nfs/dbraw/zinc/12/87/56/685128756.db2.gz XYWVZIWRVQZZHJ-XNRPHZJLSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@H]([N@@H+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000246366397 685128758 /nfs/dbraw/zinc/12/87/58/685128758.db2.gz XYWVZIWRVQZZHJ-XNRPHZJLSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@@H+]1C ZINC000123356324 402123562 /nfs/dbraw/zinc/12/35/62/402123562.db2.gz MLCXINTVJOKMAM-KGLIPLIRSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@@H]1C[C@@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@H+]1C ZINC000123356324 402123563 /nfs/dbraw/zinc/12/35/63/402123563.db2.gz MLCXINTVJOKMAM-KGLIPLIRSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@@H]1C[C@@H]([N@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123356324 402123566 /nfs/dbraw/zinc/12/35/66/402123566.db2.gz MLCXINTVJOKMAM-KGLIPLIRSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@@H]1C[C@@H]([N@@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123356324 402123567 /nfs/dbraw/zinc/12/35/67/402123567.db2.gz MLCXINTVJOKMAM-KGLIPLIRSA-N 2 2 307.394 2.388 10 5 DEBELP [NH3+]CCc1[nH+]ccn1-c1cc(Br)ccc1[N+](=O)[O-] ZINC000087835328 185232972 /nfs/dbraw/zinc/23/29/72/185232972.db2.gz DLNGKYAZUGNIQU-UHFFFAOYSA-N 2 2 311.139 2.044 10 5 DEBELP Cc1c([C@@H](C)[NH2+]C[C@H](O)C[NH+]2CCCCC2)cccc1[N+](=O)[O-] ZINC000151294020 402027964 /nfs/dbraw/zinc/02/79/64/402027964.db2.gz ZBYWUUPYJKXVIN-CABCVRRESA-N 2 2 321.421 2.401 10 5 DEBELP COCC[N@@H+]1CCC[C@@H]1C[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421418 402449093 /nfs/dbraw/zinc/44/90/93/402449093.db2.gz QTBRAEOZHCNQLO-CZUORRHYSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@@H]1C[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421418 402449096 /nfs/dbraw/zinc/44/90/96/402449096.db2.gz QTBRAEOZHCNQLO-CZUORRHYSA-N 2 2 307.394 2.356 10 5 DEBELP CC1(C)C[N@H+](Cc2nc3cc([N+](=O)[O-])ccc3o2)CC[C@H]1[NH3+] ZINC000261609986 535356987 /nfs/dbraw/zinc/35/69/87/535356987.db2.gz BVQKIYGWTOHONA-CYBMUJFWSA-N 2 2 304.350 2.295 10 5 DEBELP CC1(C)C[N@@H+](Cc2nc3cc([N+](=O)[O-])ccc3o2)CC[C@H]1[NH3+] ZINC000261609986 535356990 /nfs/dbraw/zinc/35/69/90/535356990.db2.gz BVQKIYGWTOHONA-CYBMUJFWSA-N 2 2 304.350 2.295 10 5 DEBELP COCC[N@@H+]1CCC[C@H]1C[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421152 285039548 /nfs/dbraw/zinc/03/95/48/285039548.db2.gz QTBRAEOZHCNQLO-CJNGLKHVSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@H]1C[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421152 285039549 /nfs/dbraw/zinc/03/95/49/285039549.db2.gz QTBRAEOZHCNQLO-CJNGLKHVSA-N 2 2 307.394 2.356 10 5 DEBELP C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC([N@H+](C)CCCO)CC1 ZINC000115548507 401830947 /nfs/dbraw/zinc/83/09/47/401830947.db2.gz GEXLBHWYWBCVGE-CQSZACIVSA-N 2 2 321.421 2.434 10 5 DEBELP C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC([N@@H+](C)CCCO)CC1 ZINC000115548507 401830951 /nfs/dbraw/zinc/83/09/51/401830951.db2.gz GEXLBHWYWBCVGE-CQSZACIVSA-N 2 2 321.421 2.434 10 5 DEBELP Cc1ccc([C@H](C)[NH2+]C[C@@H](O)C[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000151283869 402027565 /nfs/dbraw/zinc/02/75/65/402027565.db2.gz LFMBLRFXLUPUJC-GOEBONIOSA-N 2 2 321.421 2.401 10 5 DEBELP COCC[N@@H+]1CCC[C@@H]1C[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421263 402449280 /nfs/dbraw/zinc/44/92/80/402449280.db2.gz QTBRAEOZHCNQLO-XJKSGUPXSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@@H]1C[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000163421263 402449283 /nfs/dbraw/zinc/44/92/83/402449283.db2.gz QTBRAEOZHCNQLO-XJKSGUPXSA-N 2 2 307.394 2.356 10 5 DEBELP CC1(C)C[N@H+](Cc2nc3cc([N+](=O)[O-])ccc3o2)CC[C@@H]1[NH3+] ZINC000261609988 535356944 /nfs/dbraw/zinc/35/69/44/535356944.db2.gz BVQKIYGWTOHONA-ZDUSSCGKSA-N 2 2 304.350 2.295 10 5 DEBELP CC1(C)C[N@@H+](Cc2nc3cc([N+](=O)[O-])ccc3o2)CC[C@@H]1[NH3+] ZINC000261609988 535356950 /nfs/dbraw/zinc/35/69/50/535356950.db2.gz BVQKIYGWTOHONA-ZDUSSCGKSA-N 2 2 304.350 2.295 10 5 DEBELP CC[N@@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000246288298 145097372 /nfs/dbraw/zinc/09/73/72/145097372.db2.gz OOCLSUOVSKSPIE-HYVNUMGLSA-N 2 2 319.405 2.187 10 5 DEBELP CC[N@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000246288298 145097374 /nfs/dbraw/zinc/09/73/74/145097374.db2.gz OOCLSUOVSKSPIE-HYVNUMGLSA-N 2 2 319.405 2.187 10 5 DEBELP CC[NH+]1CC[C@H]2CC[C@@H](C1)[N@@H+]2C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000246288298 145097375 /nfs/dbraw/zinc/09/73/75/145097375.db2.gz OOCLSUOVSKSPIE-HYVNUMGLSA-N 2 2 319.405 2.187 10 5 DEBELP CC[NH+]1CC[C@H]2CC[C@@H](C1)[N@H+]2C[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000246288298 145097377 /nfs/dbraw/zinc/09/73/77/145097377.db2.gz OOCLSUOVSKSPIE-HYVNUMGLSA-N 2 2 319.405 2.187 10 5 DEBELP COc1ccc(OCC[N@@H+]2CC[C@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])c1 ZINC000261918149 145241504 /nfs/dbraw/zinc/24/15/04/145241504.db2.gz YIYCTCDLAFNTQV-HNNXBMFYSA-N 2 2 323.393 2.041 10 5 DEBELP COc1ccc(OCC[N@H+]2CC[C@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])c1 ZINC000261918149 145241506 /nfs/dbraw/zinc/24/15/06/145241506.db2.gz YIYCTCDLAFNTQV-HNNXBMFYSA-N 2 2 323.393 2.041 10 5 DEBELP C[C@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000151324868 402030113 /nfs/dbraw/zinc/03/01/13/402030113.db2.gz RSIJEJISTBNEPW-XJKSGUPXSA-N 2 2 307.394 2.092 10 5 DEBELP C[C@@H]1C[C@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@@H+]1C ZINC000123355981 402123208 /nfs/dbraw/zinc/12/32/08/402123208.db2.gz MLCXINTVJOKMAM-ZIAGYGMSSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@@H]1C[C@H]([NH+](C)CCOc2ccccc2[N+](=O)[O-])CC[N@H+]1C ZINC000123355981 402123210 /nfs/dbraw/zinc/12/32/10/402123210.db2.gz MLCXINTVJOKMAM-ZIAGYGMSSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@@H]1C[C@H]([N@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123355981 402123212 /nfs/dbraw/zinc/12/32/12/402123212.db2.gz MLCXINTVJOKMAM-ZIAGYGMSSA-N 2 2 307.394 2.388 10 5 DEBELP C[C@@H]1C[C@H]([N@@H+](C)CCOc2ccccc2[N+](=O)[O-])CC[NH+]1C ZINC000123355981 402123213 /nfs/dbraw/zinc/12/32/13/402123213.db2.gz MLCXINTVJOKMAM-ZIAGYGMSSA-N 2 2 307.394 2.388 10 5 DEBELP COCC[N@@H+]1CCC[C@H]1C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380149 402694792 /nfs/dbraw/zinc/69/47/92/402694792.db2.gz BLUYYMKKNWTTJE-CJNGLKHVSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@H]1C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380149 402694795 /nfs/dbraw/zinc/69/47/95/402694795.db2.gz BLUYYMKKNWTTJE-CJNGLKHVSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@@H+]1CCC[C@@H]1C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380182 402695047 /nfs/dbraw/zinc/69/50/47/402695047.db2.gz BLUYYMKKNWTTJE-CZUORRHYSA-N 2 2 307.394 2.356 10 5 DEBELP COCC[N@H+]1CCC[C@@H]1C[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173380182 402695048 /nfs/dbraw/zinc/69/50/48/402695048.db2.gz BLUYYMKKNWTTJE-CZUORRHYSA-N 2 2 307.394 2.356 10 5 DEBELP C[C@@H]1C[C@@H]([NH+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000246366386 685128647 /nfs/dbraw/zinc/12/86/47/685128647.db2.gz XYWVZIWRVQZZHJ-IVMMDQJWSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([NH+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000246366386 685128651 /nfs/dbraw/zinc/12/86/51/685128651.db2.gz XYWVZIWRVQZZHJ-IVMMDQJWSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([N@H+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000246366386 685128655 /nfs/dbraw/zinc/12/86/55/685128655.db2.gz XYWVZIWRVQZZHJ-IVMMDQJWSA-N 2 2 307.394 2.043 10 5 DEBELP C[C@@H]1C[C@@H]([N@@H+](C)C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC[NH+]1C ZINC000246366386 685128658 /nfs/dbraw/zinc/12/86/58/685128658.db2.gz XYWVZIWRVQZZHJ-IVMMDQJWSA-N 2 2 307.394 2.043 10 5 DEBELP COc1ccc(OCC[N@@H+]2CC[C@@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])c1 ZINC000261918153 145241497 /nfs/dbraw/zinc/24/14/97/145241497.db2.gz YIYCTCDLAFNTQV-OAHLLOKOSA-N 2 2 323.393 2.041 10 5 DEBELP COc1ccc(OCC[N@H+]2CC[C@@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])c1 ZINC000261918153 145241498 /nfs/dbraw/zinc/24/14/98/145241498.db2.gz YIYCTCDLAFNTQV-OAHLLOKOSA-N 2 2 323.393 2.041 10 5 DEBELP COc1ccc(OCC[NH+]2CCC([NH+](C)C)CC2)c([N+](=O)[O-])c1 ZINC000173522754 224770884 /nfs/dbraw/zinc/77/08/84/224770884.db2.gz MVEDIIZLGYVCFF-UHFFFAOYSA-N 2 2 323.393 2.008 10 5 DEBELP CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@H+]1C[C@H]2C[NH+](C)C[C@H]2C1 ZINC000193640047 535022889 /nfs/dbraw/zinc/02/28/89/535022889.db2.gz SQCZIPDCBJEHSW-GASCZTMLSA-N 2 2 319.405 2.375 10 5 DEBELP CC(C)Oc1ccc([N+](=O)[O-])cc1C[N@@H+]1C[C@H]2C[NH+](C)C[C@H]2C1 ZINC000193640047 535022898 /nfs/dbraw/zinc/02/28/98/535022898.db2.gz SQCZIPDCBJEHSW-GASCZTMLSA-N 2 2 319.405 2.375 10 5 DEBELP CC(C)Oc1ccc([N+](=O)[O-])cc1C[NH+]1C[C@H]2C[N@@H+](C)C[C@H]2C1 ZINC000193640047 535022907 /nfs/dbraw/zinc/02/29/07/535022907.db2.gz SQCZIPDCBJEHSW-GASCZTMLSA-N 2 2 319.405 2.375 10 5 DEBELP CC(C)Oc1ccc([N+](=O)[O-])cc1C[NH+]1C[C@H]2C[N@H+](C)C[C@H]2C1 ZINC000193640047 535022911 /nfs/dbraw/zinc/02/29/11/535022911.db2.gz SQCZIPDCBJEHSW-GASCZTMLSA-N 2 2 319.405 2.375 10 5 DEBELP C[C@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000173345568 186178989 /nfs/dbraw/zinc/17/89/89/186178989.db2.gz SWHNOPHXMPBXEE-XJKSGUPXSA-N 2 2 307.394 2.092 10 5 DEBELP C[C@@H]([NH2+]C[C@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000173345557 186179069 /nfs/dbraw/zinc/17/90/69/186179069.db2.gz SWHNOPHXMPBXEE-CJNGLKHVSA-N 2 2 307.394 2.092 10 5 DEBELP C[C@@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000151324934 402030083 /nfs/dbraw/zinc/03/00/83/402030083.db2.gz RSIJEJISTBNEPW-CZUORRHYSA-N 2 2 307.394 2.092 10 5 DEBELP C[NH+](C)CCCNc1cc(Nc2ccccc2[N+](=O)[O-])nc[nH+]1 ZINC000584635811 337376246 /nfs/dbraw/zinc/37/62/46/337376246.db2.gz YXAKUVFNLCWXEI-UHFFFAOYSA-N 2 2 316.365 2.492 10 5 DEBELP Cc1nn(C[N@H+]2CCC[C@H]2Cn2cc[nH+]c2C)c(C)c1[N+](=O)[O-] ZINC000176076959 624661359 /nfs/dbraw/zinc/66/13/59/624661359.db2.gz BSMSBEHGPXKDHQ-AWEZNQCLSA-N 2 2 318.381 2.035 10 5 DEBELP Cc1nn(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2C)c(C)c1[N+](=O)[O-] ZINC000176076959 624661360 /nfs/dbraw/zinc/66/13/60/624661360.db2.gz BSMSBEHGPXKDHQ-AWEZNQCLSA-N 2 2 318.381 2.035 10 5 DEBELP COc1cc(C[N@@H+]2CC[C@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])cc1OC ZINC000261707187 536769222 /nfs/dbraw/zinc/76/92/22/536769222.db2.gz MDRSTBUZXDGLKV-HNNXBMFYSA-N 2 2 323.393 2.171 10 5 DEBELP COc1cc(C[N@H+]2CC[C@H]([NH3+])C(C)(C)C2)c([N+](=O)[O-])cc1OC ZINC000261707187 536769228 /nfs/dbraw/zinc/76/92/28/536769228.db2.gz MDRSTBUZXDGLKV-HNNXBMFYSA-N 2 2 323.393 2.171 10 5 DEBELP Cc1cc(C)c([N+](=O)[O-])c(NCC[NH+]2CCC([NH+](C)C)CC2)n1 ZINC000611616722 361645119 /nfs/dbraw/zinc/64/51/19/361645119.db2.gz HJKXDSHURMTFLF-UHFFFAOYSA-N 2 2 321.425 2.045 10 5 DEBELP CC[C@@H]([NH2+]C[C@@H](O)C[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000151315643 402029137 /nfs/dbraw/zinc/02/91/37/402029137.db2.gz ZRSNJWSUKSATLC-IAGOWNOFSA-N 2 2 321.421 2.482 10 5 DEBELP C[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC([N@H+](C)CCCO)CC1 ZINC000115548505 401831243 /nfs/dbraw/zinc/83/12/43/401831243.db2.gz GEXLBHWYWBCVGE-AWEZNQCLSA-N 2 2 321.421 2.434 10 5 DEBELP C[C@@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC([N@@H+](C)CCCO)CC1 ZINC000115548505 401831244 /nfs/dbraw/zinc/83/12/44/401831244.db2.gz GEXLBHWYWBCVGE-AWEZNQCLSA-N 2 2 321.421 2.434 10 5 DEBELP