smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCC[NH+]1CCOCC1)[C@H]1COCC[NH2+]1 ZINC000088357929 230162026 /nfs/dbraw/zinc/16/20/26/230162026.db2.gz SQBJUTKIGKIDLF-LLVKDONJSA-N 2 2 257.334 -1.187 10 0 CAAELP O=C(NCCC[NH+]1CCOCC1)[C@@H]1COCC[NH2+]1 ZINC000088357930 230163006 /nfs/dbraw/zinc/16/30/06/230163006.db2.gz SQBJUTKIGKIDLF-NSHDSACASA-N 2 2 257.334 -1.187 10 0 CAAELP COC[C@H]([NH3+])C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000262176987 230224371 /nfs/dbraw/zinc/22/43/71/230224371.db2.gz BEBONTGZDIQUJR-MNOVXSKESA-N 2 2 257.334 -1.061 10 0 CAAELP COC[C@H]([NH3+])C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000262176987 230224378 /nfs/dbraw/zinc/22/43/78/230224378.db2.gz BEBONTGZDIQUJR-MNOVXSKESA-N 2 2 257.334 -1.061 10 0 CAAELP CCC[C@H](C[NH3+])N1CC[NH+](CC(=O)NC(N)=O)CC1 ZINC000104055438 185886920 /nfs/dbraw/zinc/88/69/20/185886920.db2.gz VNWAVYDMPLOSSF-SNVBAGLBSA-N 2 2 271.365 -1.074 10 0 CAAELP CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000126424545 372807794 /nfs/dbraw/zinc/80/77/94/372807794.db2.gz VDCXNASSVQFZKR-PWSUYJOCSA-N 2 2 286.376 -1.467 10 0 CAAELP CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000126424545 372807800 /nfs/dbraw/zinc/80/78/00/372807800.db2.gz VDCXNASSVQFZKR-PWSUYJOCSA-N 2 2 286.376 -1.467 10 0 CAAELP CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000126424800 372809133 /nfs/dbraw/zinc/80/91/33/372809133.db2.gz VDCXNASSVQFZKR-JQWIXIFHSA-N 2 2 286.376 -1.467 10 0 CAAELP CC(C)[C@H]([NH3+])C(=O)NCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000126424800 372809141 /nfs/dbraw/zinc/80/91/41/372809141.db2.gz VDCXNASSVQFZKR-JQWIXIFHSA-N 2 2 286.376 -1.467 10 0 CAAELP O=C([C@H]1C[NH2+]CCOC1)N1CC[NH+](CCO)CC1 ZINC000643770552 372906453 /nfs/dbraw/zinc/90/64/53/372906453.db2.gz NCIYZNORYLHKGR-NSHDSACASA-N 2 2 257.334 -1.641 10 0 CAAELP O=C([C@@H]1C[NH2+]CCOC1)N1CC[NH+](CCO)CC1 ZINC000643770551 372906896 /nfs/dbraw/zinc/90/68/96/372906896.db2.gz NCIYZNORYLHKGR-LLVKDONJSA-N 2 2 257.334 -1.641 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000643777067 372912956 /nfs/dbraw/zinc/91/29/56/372912956.db2.gz YXVRMDXMOAFDPW-GHMZBOCLSA-N 2 2 257.334 -1.331 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000643777067 372912959 /nfs/dbraw/zinc/91/29/59/372912959.db2.gz YXVRMDXMOAFDPW-GHMZBOCLSA-N 2 2 257.334 -1.331 10 0 CAAELP C[N@@H+]1CCO[C@@H](CNC(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000252563674 373179861 /nfs/dbraw/zinc/17/98/61/373179861.db2.gz XLQSXKMSAUOUGN-QWRGUYRKSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@@H](CNC(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000252563674 373179873 /nfs/dbraw/zinc/17/98/73/373179873.db2.gz XLQSXKMSAUOUGN-QWRGUYRKSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@@H+]1CCOC[C@H]1CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000638610121 373441826 /nfs/dbraw/zinc/44/18/26/373441826.db2.gz IOTBFODTXBHKKX-WDEREUQCSA-N 2 2 257.334 -1.331 10 0 CAAELP C[N@@H+]1CCOC[C@H]1CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000638610117 373442395 /nfs/dbraw/zinc/44/23/95/373442395.db2.gz IOTBFODTXBHKKX-GHMZBOCLSA-N 2 2 257.334 -1.331 10 0 CAAELP CO[C@@H]1C[N@H+](CCN2C(=O)CNC2=O)[C@@](C)(C[NH3+])C1 ZINC000630359012 373908703 /nfs/dbraw/zinc/90/87/03/373908703.db2.gz CCSRBHFZNXAEDZ-JOYOIKCWSA-N 2 2 270.333 -1.024 10 0 CAAELP CO[C@@H]1C[N@@H+](CCN2C(=O)CNC2=O)[C@@](C)(C[NH3+])C1 ZINC000630359012 373908709 /nfs/dbraw/zinc/90/87/09/373908709.db2.gz CCSRBHFZNXAEDZ-JOYOIKCWSA-N 2 2 270.333 -1.024 10 0 CAAELP CO[C@@H]1C[N@H+](CCN2C(=O)CNC2=O)[C@](C)(C[NH3+])C1 ZINC000630359011 373908889 /nfs/dbraw/zinc/90/88/89/373908889.db2.gz CCSRBHFZNXAEDZ-CABZTGNLSA-N 2 2 270.333 -1.024 10 0 CAAELP CO[C@@H]1C[N@@H+](CCN2C(=O)CNC2=O)[C@](C)(C[NH3+])C1 ZINC000630359011 373908898 /nfs/dbraw/zinc/90/88/98/373908898.db2.gz CCSRBHFZNXAEDZ-CABZTGNLSA-N 2 2 270.333 -1.024 10 0 CAAELP COCC[N@H+](C)C[C@@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111498 374080571 /nfs/dbraw/zinc/08/05/71/374080571.db2.gz OJKAHXHRPOORTC-DGCLKSJQSA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[N@@H+](C)C[C@@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111498 374080575 /nfs/dbraw/zinc/08/05/75/374080575.db2.gz OJKAHXHRPOORTC-DGCLKSJQSA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[NH+](C)C[C@@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111498 374080579 /nfs/dbraw/zinc/08/05/79/374080579.db2.gz OJKAHXHRPOORTC-DGCLKSJQSA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[NH+](C)C[C@@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111498 374080583 /nfs/dbraw/zinc/08/05/83/374080583.db2.gz OJKAHXHRPOORTC-DGCLKSJQSA-N 2 2 289.376 -1.762 10 0 CAAELP C[N@@H+]1CCC[C@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000132497945 374138733 /nfs/dbraw/zinc/13/87/33/374138733.db2.gz RPICYOFPFNTZIR-RYUDHWBXSA-N 2 2 271.361 -1.110 10 0 CAAELP C[N@H+]1CCC[C@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000132497945 374138739 /nfs/dbraw/zinc/13/87/39/374138739.db2.gz RPICYOFPFNTZIR-RYUDHWBXSA-N 2 2 271.361 -1.110 10 0 CAAELP CO[C@@H]1C[C@@H](CO)[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000312005429 252089158 /nfs/dbraw/zinc/08/91/58/252089158.db2.gz VIPCKCQDNWHBBQ-NWDGAFQWSA-N 2 2 271.361 -1.158 10 0 CAAELP CO[C@@H]1C[C@@H](CO)[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000312005429 252089162 /nfs/dbraw/zinc/08/91/62/252089162.db2.gz VIPCKCQDNWHBBQ-NWDGAFQWSA-N 2 2 271.361 -1.158 10 0 CAAELP C[N@H+](C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1)C1CC1 ZINC000311572890 252090604 /nfs/dbraw/zinc/09/06/04/252090604.db2.gz AMVMYQBYZMNLDS-WCQYABFASA-N 2 2 271.361 -1.246 10 0 CAAELP C[N@@H+](C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1)C1CC1 ZINC000311572890 252090607 /nfs/dbraw/zinc/09/06/07/252090607.db2.gz AMVMYQBYZMNLDS-WCQYABFASA-N 2 2 271.361 -1.246 10 0 CAAELP C[NH+](C[C@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1)C1CC1 ZINC000311572890 252090610 /nfs/dbraw/zinc/09/06/10/252090610.db2.gz AMVMYQBYZMNLDS-WCQYABFASA-N 2 2 271.361 -1.246 10 0 CAAELP C[NH+](C[C@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1)C1CC1 ZINC000311572890 252090613 /nfs/dbraw/zinc/09/06/13/252090613.db2.gz AMVMYQBYZMNLDS-WCQYABFASA-N 2 2 271.361 -1.246 10 0 CAAELP O=C(NCC[NH+]1CCN(c2ncccn2)CC1)C1C[NH2+]C1 ZINC000263258272 252080446 /nfs/dbraw/zinc/08/04/46/252080446.db2.gz FZTDZXWSLKBFJN-UHFFFAOYSA-N 2 2 290.371 -1.066 10 0 CAAELP CC[NH+]1CCC(NC(=O)C[NH+]2C[C@@H](O)[C@H](O)C2)CC1 ZINC000408445004 252241219 /nfs/dbraw/zinc/24/12/19/252241219.db2.gz XCXKQOFJSPMESG-VXGBXAGGSA-N 2 2 271.361 -1.376 10 0 CAAELP CO[C@H](C[NH3+])C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000227383144 285992963 /nfs/dbraw/zinc/99/29/63/285992963.db2.gz IJIAGZACXZGFKC-GHMZBOCLSA-N 2 2 257.334 -1.107 10 0 CAAELP C[N@@H+]1CCO[C@@H](CNS(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000388519850 409323446 /nfs/dbraw/zinc/32/34/46/409323446.db2.gz LUYDSUKEXAKTRH-QWRGUYRKSA-N 2 2 293.389 -1.775 10 0 CAAELP C[N@H+]1CCO[C@@H](CNS(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000388519850 409323452 /nfs/dbraw/zinc/32/34/52/409323452.db2.gz LUYDSUKEXAKTRH-QWRGUYRKSA-N 2 2 293.389 -1.775 10 0 CAAELP C[N@@H+]1CCO[C@H](CNS(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000388519848 409325110 /nfs/dbraw/zinc/32/51/10/409325110.db2.gz LUYDSUKEXAKTRH-MNOVXSKESA-N 2 2 293.389 -1.775 10 0 CAAELP C[N@H+]1CCO[C@H](CNS(=O)(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000388519848 409325117 /nfs/dbraw/zinc/32/51/17/409325117.db2.gz LUYDSUKEXAKTRH-MNOVXSKESA-N 2 2 293.389 -1.775 10 0 CAAELP C[C@@H](CNC(=O)[C@@H]1COCC[NH2+]1)[NH+]1CCOCC1 ZINC000237576249 409344900 /nfs/dbraw/zinc/34/49/00/409344900.db2.gz NVNWSNODFZLIIH-QWRGUYRKSA-N 2 2 257.334 -1.188 10 0 CAAELP O=C(NCC[NH+]1CCOCC1)[C@@H]1C[NH2+]CCOC1 ZINC000649276541 409505086 /nfs/dbraw/zinc/50/50/86/409505086.db2.gz IYJYYJUDVHVJES-LLVKDONJSA-N 2 2 257.334 -1.329 10 0 CAAELP CC(C)[N@H+](C)C[C@@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311595190 409539183 /nfs/dbraw/zinc/53/91/83/409539183.db2.gz RSROCWNPGXENGC-YPMHNXCESA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[N@@H+](C)C[C@@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311595190 409539190 /nfs/dbraw/zinc/53/91/90/409539190.db2.gz RSROCWNPGXENGC-YPMHNXCESA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[NH+](C)C[C@@H](O)C[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311595190 409539196 /nfs/dbraw/zinc/53/91/96/409539196.db2.gz RSROCWNPGXENGC-YPMHNXCESA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[NH+](C)C[C@@H](O)C[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311595190 409539206 /nfs/dbraw/zinc/53/92/06/409539206.db2.gz RSROCWNPGXENGC-YPMHNXCESA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[N@H+](C)C[C@@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595188 409540187 /nfs/dbraw/zinc/54/01/87/409540187.db2.gz RSROCWNPGXENGC-DGCLKSJQSA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[N@@H+](C)C[C@@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595188 409540195 /nfs/dbraw/zinc/54/01/95/409540195.db2.gz RSROCWNPGXENGC-DGCLKSJQSA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[NH+](C)C[C@@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595188 409540202 /nfs/dbraw/zinc/54/02/02/409540202.db2.gz RSROCWNPGXENGC-DGCLKSJQSA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[NH+](C)C[C@@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595188 409540211 /nfs/dbraw/zinc/54/02/11/409540211.db2.gz RSROCWNPGXENGC-DGCLKSJQSA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[N@H+](C)C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595189 409541233 /nfs/dbraw/zinc/54/12/33/409541233.db2.gz RSROCWNPGXENGC-WCQYABFASA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[N@@H+](C)C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595189 409541239 /nfs/dbraw/zinc/54/12/39/409541239.db2.gz RSROCWNPGXENGC-WCQYABFASA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[NH+](C)C[C@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595189 409541243 /nfs/dbraw/zinc/54/12/43/409541243.db2.gz RSROCWNPGXENGC-WCQYABFASA-N 2 2 273.377 -1.000 10 0 CAAELP CC(C)[NH+](C)C[C@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311595189 409541248 /nfs/dbraw/zinc/54/12/48/409541248.db2.gz RSROCWNPGXENGC-WCQYABFASA-N 2 2 273.377 -1.000 10 0 CAAELP Nc1cc([C@@H]2C[NH2+]CCN2S(N)(=O)=O)cc[nH+]1 ZINC000616600180 409749070 /nfs/dbraw/zinc/74/90/70/409749070.db2.gz AIDQIOYMSCVPQA-QMMMGPOBSA-N 2 2 257.319 -1.186 10 0 CAAELP [NH3+]CC[NH2+]CCNCC[NH2+]CCN1C(=O)CCC1=O ZINC000022590268 171393057 /nfs/dbraw/zinc/39/30/57/171393057.db2.gz ZPKFXRHWTIVUCU-UHFFFAOYSA-N 3 2 271.365 -2.137 10 0 CAAELP CS(=O)(=O)CC[C@@H]([NH3+])C(=O)NCC[NH+]1CCCC1 ZINC000035663349 172342098 /nfs/dbraw/zinc/34/20/98/172342098.db2.gz IPFMETDECRVDEK-SNVBAGLBSA-N 2 2 277.390 -1.040 10 0 CAAELP COC[C@@H](C)NC(=O)C[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031347 174024192 /nfs/dbraw/zinc/02/41/92/174024192.db2.gz GWLGVWFDVAPLBB-LLVKDONJSA-N 2 2 286.376 -1.499 10 0 CAAELP COC[C@@H](C)NC(=O)C[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031347 174024194 /nfs/dbraw/zinc/02/41/94/174024194.db2.gz GWLGVWFDVAPLBB-LLVKDONJSA-N 2 2 286.376 -1.499 10 0 CAAELP C[C@H]1CN(C(=O)C[N@H+](C)CC(=O)N2CC[NH2+]CC2)CCO1 ZINC000038031420 174026011 /nfs/dbraw/zinc/02/60/11/174026011.db2.gz WNPDZPKKUSIKLJ-LBPRGKRZSA-N 2 2 298.387 -1.403 10 0 CAAELP C[C@H]1CN(C(=O)C[N@@H+](C)CC(=O)N2CC[NH2+]CC2)CCO1 ZINC000038031420 174026012 /nfs/dbraw/zinc/02/60/12/174026012.db2.gz WNPDZPKKUSIKLJ-LBPRGKRZSA-N 2 2 298.387 -1.403 10 0 CAAELP C[N@@H+](CC(=O)N1CC[NH2+]CC1)C[C@@H]1CNC(=O)O1 ZINC000038031510 174026592 /nfs/dbraw/zinc/02/65/92/174026592.db2.gz YJTGPDONGRFSQM-VIFPVBQESA-N 2 2 256.306 -1.542 10 0 CAAELP C[N@H+](CC(=O)N1CC[NH2+]CC1)C[C@@H]1CNC(=O)O1 ZINC000038031510 174026594 /nfs/dbraw/zinc/02/65/94/174026594.db2.gz YJTGPDONGRFSQM-VIFPVBQESA-N 2 2 256.306 -1.542 10 0 CAAELP NC(=O)CNC(=O)[C@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038042847 174047820 /nfs/dbraw/zinc/04/78/20/174047820.db2.gz FZCMAPNABWFTKK-SNVBAGLBSA-N 2 2 254.334 -1.196 10 0 CAAELP NC(=O)CNC(=O)[C@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038042847 174047824 /nfs/dbraw/zinc/04/78/24/174047824.db2.gz FZCMAPNABWFTKK-SNVBAGLBSA-N 2 2 254.334 -1.196 10 0 CAAELP C[NH+]1CCN(C(=O)C[NH2+]C[C@H]2COCCO2)CC1 ZINC000038061937 174073291 /nfs/dbraw/zinc/07/32/91/174073291.db2.gz YXEKRRREDSKEGQ-NSHDSACASA-N 2 2 257.334 -1.235 10 0 CAAELP CCS(=O)(=O)N1CC[NH+](C[C@H](O)CC[NH3+])CC1 ZINC000071597931 176221718 /nfs/dbraw/zinc/22/17/18/176221718.db2.gz ZMWHUODDNAIGLF-SNVBAGLBSA-N 2 2 265.379 -1.337 10 0 CAAELP COCc1cc(C[NH2+]C[C@]2(O)C[NH2+]CCOC2)[nH]n1 ZINC000077458546 177270984 /nfs/dbraw/zinc/27/09/84/177270984.db2.gz XDIGNIRXNZKWFF-GFCCVEGCSA-N 2 2 270.333 -1.003 10 0 CAAELP COCc1cc(C[NH2+]C[C@@]2(O)C[NH2+]CCOC2)[nH]n1 ZINC000077458548 177271129 /nfs/dbraw/zinc/27/11/29/177271129.db2.gz XDIGNIRXNZKWFF-LBPRGKRZSA-N 2 2 270.333 -1.003 10 0 CAAELP C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1COCC[NH2+]1 ZINC000088358299 230162899 /nfs/dbraw/zinc/16/28/99/230162899.db2.gz SSLWGIXKPZWMLF-QWRGUYRKSA-N 2 2 257.334 -1.188 10 0 CAAELP NC(=O)[C@@H]1CCCN(C(=O)C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)C1 ZINC000107574884 230169234 /nfs/dbraw/zinc/16/92/34/230169234.db2.gz CEBYVQOOTRUYTJ-UTUOFQBUSA-N 2 2 280.372 -1.139 10 0 CAAELP NC(=O)[C@@H]1CCCN(C(=O)C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)C1 ZINC000107574884 230169238 /nfs/dbraw/zinc/16/92/38/230169238.db2.gz CEBYVQOOTRUYTJ-UTUOFQBUSA-N 2 2 280.372 -1.139 10 0 CAAELP CC[N@@H+]1CCO[C@@H](C(=O)NC[C@H]2C[NH+]3CCN2CC3)C1 ZINC000246068527 276206152 /nfs/dbraw/zinc/20/61/52/276206152.db2.gz CGTFGQIONRDUTM-QWHCGFSZSA-N 2 2 282.388 -1.177 10 0 CAAELP CC[N@H+]1CCO[C@@H](C(=O)NC[C@H]2C[NH+]3CCN2CC3)C1 ZINC000246068527 276206153 /nfs/dbraw/zinc/20/61/53/276206153.db2.gz CGTFGQIONRDUTM-QWHCGFSZSA-N 2 2 282.388 -1.177 10 0 CAAELP C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1COCC[NH2+]1 ZINC000088358300 534065258 /nfs/dbraw/zinc/06/52/58/534065258.db2.gz SSLWGIXKPZWMLF-MNOVXSKESA-N 2 2 257.334 -1.188 10 0 CAAELP NC(=O)[C@H]1CCCN(C(=O)C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)C1 ZINC000107574880 534448406 /nfs/dbraw/zinc/44/84/06/534448406.db2.gz CEBYVQOOTRUYTJ-SDDRHHMPSA-N 2 2 280.372 -1.139 10 0 CAAELP NC(=O)[C@H]1CCCN(C(=O)C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)C1 ZINC000107574880 534448412 /nfs/dbraw/zinc/44/84/12/534448412.db2.gz CEBYVQOOTRUYTJ-SDDRHHMPSA-N 2 2 280.372 -1.139 10 0 CAAELP COC[C@H](C)NC(=O)C[NH+]1CCN(CC[NH3+])CC1 ZINC000049290533 522603062 /nfs/dbraw/zinc/60/30/62/522603062.db2.gz HGOLYGUUVJQUDE-NSHDSACASA-N 2 2 258.366 -1.286 10 0 CAAELP COC(=O)[C@@H](N)C[NH+]1CCN(CC[NH+](C)C)CC1 ZINC000061653077 523599972 /nfs/dbraw/zinc/59/99/72/523599972.db2.gz RCLIACVLAIJABU-NSHDSACASA-N 2 2 258.366 -1.334 10 0 CAAELP COC(=O)[C@@H]([NH3+])CN1CCN(CC[NH+](C)C)CC1 ZINC000061653077 523599979 /nfs/dbraw/zinc/59/99/79/523599979.db2.gz RCLIACVLAIJABU-NSHDSACASA-N 2 2 258.366 -1.334 10 0 CAAELP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2COCC[NH2+]2)C[C@H]1C ZINC000246541848 525760333 /nfs/dbraw/zinc/76/03/33/525760333.db2.gz SKNWIBLMHASIHC-GRYCIOLGSA-N 2 2 271.361 -1.112 10 0 CAAELP C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2COCC[NH2+]2)C[C@H]1C ZINC000246541848 525760336 /nfs/dbraw/zinc/76/03/36/525760336.db2.gz SKNWIBLMHASIHC-GRYCIOLGSA-N 2 2 271.361 -1.112 10 0 CAAELP O=S(=O)(C1CC[NH2+]CC1)N1CC[NH+](CCO)CC1 ZINC000049643828 527163482 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CC1(C)C[N@H+](CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CCO1 ZINC000262498123 529119032 /nfs/dbraw/zinc/11/90/32/529119032.db2.gz KHMCYGYPEPPELL-MNOVXSKESA-N 2 2 271.361 -1.064 10 0 CAAELP CC1(C)C[N@@H+](CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CCO1 ZINC000262498123 529119036 /nfs/dbraw/zinc/11/90/36/529119036.db2.gz KHMCYGYPEPPELL-MNOVXSKESA-N 2 2 271.361 -1.064 10 0 CAAELP CC1(C)COCC[N@@H+]1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000262467402 529131710 /nfs/dbraw/zinc/13/17/10/529131710.db2.gz WOKZOORPUIKLLZ-GHMZBOCLSA-N 2 2 271.361 -1.064 10 0 CAAELP CC1(C)COCC[N@H+]1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000262467402 529131712 /nfs/dbraw/zinc/13/17/12/529131712.db2.gz WOKZOORPUIKLLZ-GHMZBOCLSA-N 2 2 271.361 -1.064 10 0 CAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2C[C@H](O)C[C@@H]2CO)CC1 ZINC000184740104 529132240 /nfs/dbraw/zinc/13/22/40/529132240.db2.gz DFYMYVXXNCXMJT-YNEHKIRRSA-N 2 2 285.388 -1.034 10 0 CAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+]2C[C@H](O)C[C@@H]2CO)CC1 ZINC000184740104 529132242 /nfs/dbraw/zinc/13/22/42/529132242.db2.gz DFYMYVXXNCXMJT-YNEHKIRRSA-N 2 2 285.388 -1.034 10 0 CAAELP O=C(Nc1ccnn1C1C[NH2+]C1)[C@H]1COCC[NH2+]1 ZINC000725257975 545501863 /nfs/dbraw/zinc/50/18/63/545501863.db2.gz BNBQIBOBINALOM-SECBINFHSA-N 2 2 251.290 -1.046 10 0 CAAELP O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)[C@@H]1COCC[NH2+]1 ZINC000394387479 545498530 /nfs/dbraw/zinc/49/85/30/545498530.db2.gz GGWJCTYBLAPZPX-RYUDHWBXSA-N 2 2 268.361 -1.519 10 0 CAAELP O=C(NC[C@H]1C[N@H+]2CCN1CCC2)[C@@H]1COCC[NH2+]1 ZINC000394387479 545498533 /nfs/dbraw/zinc/49/85/33/545498533.db2.gz GGWJCTYBLAPZPX-RYUDHWBXSA-N 2 2 268.361 -1.519 10 0 CAAELP C[NH+](C)CC(=O)NC[C@]12C[NH2+]C[C@H]1S(=O)(=O)CCC2 ZINC000675073310 545558003 /nfs/dbraw/zinc/55/80/03/545558003.db2.gz MMCWPQRARLYYAY-PWSUYJOCSA-N 2 2 289.401 -1.169 10 0 CAAELP C[NH+](C)CC(=O)NC[C@@]12C[NH2+]C[C@@H]1S(=O)(=O)CCC2 ZINC000675073303 545558023 /nfs/dbraw/zinc/55/80/23/545558023.db2.gz MMCWPQRARLYYAY-CMPLNLGQSA-N 2 2 289.401 -1.169 10 0 CAAELP C[NH+](C)CC(=O)N1C[C@@H]2[C@](C[NH3+])(C1)CCCS2(=O)=O ZINC000675073001 545558282 /nfs/dbraw/zinc/55/82/82/545558282.db2.gz JMKZBTBKYSIWEL-ZYHUDNBSSA-N 2 2 289.401 -1.088 10 0 CAAELP NC(=O)[C@@]1(O)CCC[N@H+](C[C@@H](O)C[NH+]2CCCC2)C1 ZINC000311798434 656065274 /nfs/dbraw/zinc/06/52/74/656065274.db2.gz DJFIUPJVDWLWNY-WCQYABFASA-N 2 2 271.361 -1.245 10 0 CAAELP NC(=O)[C@@]1(O)CCC[N@@H+](C[C@@H](O)C[NH+]2CCCC2)C1 ZINC000311798434 656065275 /nfs/dbraw/zinc/06/52/75/656065275.db2.gz DJFIUPJVDWLWNY-WCQYABFASA-N 2 2 271.361 -1.245 10 0 CAAELP C[N@@H+]1C[C@@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000900437079 656166967 /nfs/dbraw/zinc/16/69/67/656166967.db2.gz AMALJRJCBNULFW-LOWVWBTDSA-N 2 2 271.361 -1.112 10 0 CAAELP C[N@H+]1C[C@@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000900437079 656166971 /nfs/dbraw/zinc/16/69/71/656166971.db2.gz AMALJRJCBNULFW-LOWVWBTDSA-N 2 2 271.361 -1.112 10 0 CAAELP C[NH+]1C[C@@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000900437079 656166973 /nfs/dbraw/zinc/16/69/73/656166973.db2.gz AMALJRJCBNULFW-LOWVWBTDSA-N 2 2 271.361 -1.112 10 0 CAAELP C[NH+]1C[C@@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000900437079 656166975 /nfs/dbraw/zinc/16/69/75/656166975.db2.gz AMALJRJCBNULFW-LOWVWBTDSA-N 2 2 271.361 -1.112 10 0 CAAELP C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000900437085 656167415 /nfs/dbraw/zinc/16/74/15/656167415.db2.gz AMALJRJCBNULFW-WZRBSPASSA-N 2 2 271.361 -1.112 10 0 CAAELP C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[NH+](C)CCO1 ZINC000900437085 656167417 /nfs/dbraw/zinc/16/74/17/656167417.db2.gz AMALJRJCBNULFW-WZRBSPASSA-N 2 2 271.361 -1.112 10 0 CAAELP C[NH+]1C[C@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000900437085 656167419 /nfs/dbraw/zinc/16/74/19/656167419.db2.gz AMALJRJCBNULFW-WZRBSPASSA-N 2 2 271.361 -1.112 10 0 CAAELP C[NH+]1C[C@H](O)C[C@@]1(C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000900437085 656167422 /nfs/dbraw/zinc/16/74/22/656167422.db2.gz AMALJRJCBNULFW-WZRBSPASSA-N 2 2 271.361 -1.112 10 0 CAAELP C[N@@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@H]3CO2)[C@@H](CO)C1 ZINC000912736014 656264608 /nfs/dbraw/zinc/26/46/08/656264608.db2.gz LRPLZFWHKOTUHD-XQQFMLRXSA-N 2 2 283.372 -1.016 10 0 CAAELP C[N@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@H]3CO2)[C@@H](CO)C1 ZINC000912736014 656264611 /nfs/dbraw/zinc/26/46/11/656264611.db2.gz LRPLZFWHKOTUHD-XQQFMLRXSA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+]3CCC[C@H]3CO2)[C@@H](CO)C1 ZINC000912736014 656264614 /nfs/dbraw/zinc/26/46/14/656264614.db2.gz LRPLZFWHKOTUHD-XQQFMLRXSA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@H+]3CCC[C@H]3CO2)[C@@H](CO)C1 ZINC000912736014 656264618 /nfs/dbraw/zinc/26/46/18/656264618.db2.gz LRPLZFWHKOTUHD-XQQFMLRXSA-N 2 2 283.372 -1.016 10 0 CAAELP C[N@@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@H]3CO2)[C@H](CO)C1 ZINC000912736012 656265043 /nfs/dbraw/zinc/26/50/43/656265043.db2.gz LRPLZFWHKOTUHD-AVGNSLFASA-N 2 2 283.372 -1.016 10 0 CAAELP C[N@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@H]3CO2)[C@H](CO)C1 ZINC000912736012 656265046 /nfs/dbraw/zinc/26/50/46/656265046.db2.gz LRPLZFWHKOTUHD-AVGNSLFASA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+]3CCC[C@H]3CO2)[C@H](CO)C1 ZINC000912736012 656265053 /nfs/dbraw/zinc/26/50/53/656265053.db2.gz LRPLZFWHKOTUHD-AVGNSLFASA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@H+]3CCC[C@H]3CO2)[C@H](CO)C1 ZINC000912736012 656265058 /nfs/dbraw/zinc/26/50/58/656265058.db2.gz LRPLZFWHKOTUHD-AVGNSLFASA-N 2 2 283.372 -1.016 10 0 CAAELP COC[C@@]1(C(=O)NC[C@H]2C[N@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830442 656797829 /nfs/dbraw/zinc/79/78/29/656797829.db2.gz QWXHSHMZWKDKBD-WCQYABFASA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@@]1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830442 656797837 /nfs/dbraw/zinc/79/78/37/656797837.db2.gz QWXHSHMZWKDKBD-WCQYABFASA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@H]([NH3+])C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000262177005 230223876 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CC[N@H+](C)C[C@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311028996 373037906 /nfs/dbraw/zinc/03/79/06/373037906.db2.gz MZGXYDYDMNQITQ-JQWIXIFHSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[N@@H+](C)C[C@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311028996 373037913 /nfs/dbraw/zinc/03/79/13/373037913.db2.gz MZGXYDYDMNQITQ-JQWIXIFHSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[NH+](C)C[C@H](O)C[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311028996 373037921 /nfs/dbraw/zinc/03/79/21/373037921.db2.gz MZGXYDYDMNQITQ-JQWIXIFHSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[NH+](C)C[C@H](O)C[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000311028996 373037926 /nfs/dbraw/zinc/03/79/26/373037926.db2.gz MZGXYDYDMNQITQ-JQWIXIFHSA-N 2 2 259.350 -1.389 10 0 CAAELP Cn1c2c(c(=O)n(C)c1=O)C[C@]1(C[NH2+]CC[N@H+](C)C1)O2 ZINC000616576646 373169299 /nfs/dbraw/zinc/16/92/99/373169299.db2.gz AQEOZCGBKDRACZ-CYBMUJFWSA-N 2 2 280.328 -1.707 10 0 CAAELP Cn1c2c(c(=O)n(C)c1=O)C[C@]1(C[NH2+]CC[N@@H+](C)C1)O2 ZINC000616576646 373169306 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CAAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@]2(C)C[NH2+]CCO2)C1 ZINC000638274735 373406395 /nfs/dbraw/zinc/40/63/95/373406395.db2.gz GLNTVNYJRVUZEQ-JQWIXIFHSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@]2(C)C[NH2+]CCO2)C1 ZINC000638274735 373406401 /nfs/dbraw/zinc/40/64/01/373406401.db2.gz GLNTVNYJRVUZEQ-JQWIXIFHSA-N 2 2 257.334 -1.188 10 0 CAAELP C[C@@H](C(=O)NC[C@H]1C[N@H+](C)CCO1)N1CC[NH2+]CC1=O ZINC000638274436 373406795 /nfs/dbraw/zinc/40/67/95/373406795.db2.gz GCFVXVKRFPGIOY-QWRGUYRKSA-N 2 2 284.360 -1.747 10 0 CAAELP C[C@@H](C(=O)NC[C@H]1C[N@@H+](C)CCO1)N1CC[NH2+]CC1=O ZINC000638274436 373406800 /nfs/dbraw/zinc/40/68/00/373406800.db2.gz GCFVXVKRFPGIOY-QWRGUYRKSA-N 2 2 284.360 -1.747 10 0 CAAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000638610118 373442331 /nfs/dbraw/zinc/44/23/31/373442331.db2.gz IOTBFODTXBHKKX-MNOVXSKESA-N 2 2 257.334 -1.331 10 0 CAAELP NC(=[NH2+])NCCC[NH+](CCC[NH3+])CCCNC(N)=[NH2+] ZINC000584660790 373661002 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CAAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1 ZINC000313111496 374081141 /nfs/dbraw/zinc/08/11/41/374081141.db2.gz OJKAHXHRPOORTC-AAEUAGOBSA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000313111496 374081147 /nfs/dbraw/zinc/08/11/47/374081147.db2.gz OJKAHXHRPOORTC-AAEUAGOBSA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[NH+](C)C[C@H](O)C[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000313111496 374081158 /nfs/dbraw/zinc/08/11/58/374081158.db2.gz OJKAHXHRPOORTC-AAEUAGOBSA-N 2 2 289.376 -1.762 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[NH2+]CC2=O)C1 ZINC000574633889 335035521 /nfs/dbraw/zinc/03/55/21/335035521.db2.gz DMTGWUSWIWNHBB-SNVBAGLBSA-N 2 2 270.333 -2.135 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)CN2CC[NH2+]CC2=O)C1 ZINC000574633889 335035522 /nfs/dbraw/zinc/03/55/22/335035522.db2.gz DMTGWUSWIWNHBB-SNVBAGLBSA-N 2 2 270.333 -2.135 10 0 CAAELP C[NH+]1CCN(C(=O)C[N@@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000360489574 252168949 /nfs/dbraw/zinc/16/89/49/252168949.db2.gz GUURMVJFZZUWDX-MNOVXSKESA-N 2 2 257.334 -1.812 10 0 CAAELP C[NH+]1CCN(C(=O)C[N@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000360489574 252168953 /nfs/dbraw/zinc/16/89/53/252168953.db2.gz GUURMVJFZZUWDX-MNOVXSKESA-N 2 2 257.334 -1.812 10 0 CAAELP C[N@@H+]1CCO[C@@H](CNS(=O)(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000388519855 409324241 /nfs/dbraw/zinc/32/42/41/409324241.db2.gz LUYDSUKEXAKTRH-WDEREUQCSA-N 2 2 293.389 -1.775 10 0 CAAELP C[N@H+]1CCO[C@@H](CNS(=O)(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000388519855 409324246 /nfs/dbraw/zinc/32/42/46/409324246.db2.gz LUYDSUKEXAKTRH-WDEREUQCSA-N 2 2 293.389 -1.775 10 0 CAAELP C[C@H](CNC(=O)[C@H]1COCC[NH2+]1)[NH+]1CCOCC1 ZINC000237467856 409343306 /nfs/dbraw/zinc/34/33/06/409343306.db2.gz NVNWSNODFZLIIH-GHMZBOCLSA-N 2 2 257.334 -1.188 10 0 CAAELP O=C(NCC[NH+]1CCOCC1)[C@H]1C[NH2+]CCOC1 ZINC000649276542 409506709 /nfs/dbraw/zinc/50/67/09/409506709.db2.gz IYJYYJUDVHVJES-NSHDSACASA-N 2 2 257.334 -1.329 10 0 CAAELP C[N@@H+]1CCCN(C(=O)[C@@H]([NH3+])CCS(C)(=O)=O)CC1 ZINC000020217855 171080866 /nfs/dbraw/zinc/08/08/66/171080866.db2.gz URSSYEOUXPHVOP-JTQLQIEISA-N 2 2 277.390 -1.088 10 0 CAAELP C[N@H+]1CCCN(C(=O)[C@@H]([NH3+])CCS(C)(=O)=O)CC1 ZINC000020217855 171080868 /nfs/dbraw/zinc/08/08/68/171080868.db2.gz URSSYEOUXPHVOP-JTQLQIEISA-N 2 2 277.390 -1.088 10 0 CAAELP C[C@H](C(=O)N1CC[NH2+]CC1)[N@@H+]1CCC[C@@H]1C(N)=O ZINC000020294873 171135295 /nfs/dbraw/zinc/13/52/95/171135295.db2.gz JDKHUNRKPCBHAU-NXEZZACHSA-N 2 2 254.334 -1.244 10 0 CAAELP C[C@H](C(=O)N1CC[NH2+]CC1)[N@H+]1CCC[C@@H]1C(N)=O ZINC000020294873 171135299 /nfs/dbraw/zinc/13/52/99/171135299.db2.gz JDKHUNRKPCBHAU-NXEZZACHSA-N 2 2 254.334 -1.244 10 0 CAAELP CC[NH+]1CCN(C(=O)C[C@@H]2[NH2+]CCNC2=O)CC1 ZINC000022213344 171374333 /nfs/dbraw/zinc/37/43/33/171374333.db2.gz FOPBMTKGSBNIHX-JTQLQIEISA-N 2 2 254.334 -1.371 10 0 CAAELP COC[C@H](C)NC(=O)C[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031346 174024697 /nfs/dbraw/zinc/02/46/97/174024697.db2.gz GWLGVWFDVAPLBB-NSHDSACASA-N 2 2 286.376 -1.499 10 0 CAAELP COC[C@H](C)NC(=O)C[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031346 174024698 /nfs/dbraw/zinc/02/46/98/174024698.db2.gz GWLGVWFDVAPLBB-NSHDSACASA-N 2 2 286.376 -1.499 10 0 CAAELP CCN(C)C(=O)C[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031306 174025306 /nfs/dbraw/zinc/02/53/06/174025306.db2.gz SAXKDJAWFUPSCI-UHFFFAOYSA-N 2 2 256.350 -1.172 10 0 CAAELP CCN(C)C(=O)C[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031306 174025307 /nfs/dbraw/zinc/02/53/07/174025307.db2.gz SAXKDJAWFUPSCI-UHFFFAOYSA-N 2 2 256.350 -1.172 10 0 CAAELP CC(C)NC(=O)NC(=O)C[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031388 174025740 /nfs/dbraw/zinc/02/57/40/174025740.db2.gz CQFRASJETUTLBA-UHFFFAOYSA-N 2 2 299.375 -1.416 10 0 CAAELP CC(C)NC(=O)NC(=O)C[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031388 174025742 /nfs/dbraw/zinc/02/57/42/174025742.db2.gz CQFRASJETUTLBA-UHFFFAOYSA-N 2 2 299.375 -1.416 10 0 CAAELP C[N@@H+](CC(=O)N1CC[NH2+]CC1)C[C@H]1CNC(=O)O1 ZINC000038031511 174026049 /nfs/dbraw/zinc/02/60/49/174026049.db2.gz YJTGPDONGRFSQM-SECBINFHSA-N 2 2 256.306 -1.542 10 0 CAAELP C[N@H+](CC(=O)N1CC[NH2+]CC1)C[C@H]1CNC(=O)O1 ZINC000038031511 174026050 /nfs/dbraw/zinc/02/60/50/174026050.db2.gz YJTGPDONGRFSQM-SECBINFHSA-N 2 2 256.306 -1.542 10 0 CAAELP COCCNC(=O)[C@H](C)[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031531 174026101 /nfs/dbraw/zinc/02/61/01/174026101.db2.gz QVSONNRBLVPEOG-NSHDSACASA-N 2 2 286.376 -1.499 10 0 CAAELP COCCNC(=O)[C@H](C)[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031531 174026102 /nfs/dbraw/zinc/02/61/02/174026102.db2.gz QVSONNRBLVPEOG-NSHDSACASA-N 2 2 286.376 -1.499 10 0 CAAELP C[N@H+](CC(=O)N1CCC1)CC(=O)N1CC[NH2+]CC1 ZINC000038031431 174026195 /nfs/dbraw/zinc/02/61/95/174026195.db2.gz VUEAEKZLRKDWPY-UHFFFAOYSA-N 2 2 254.334 -1.418 10 0 CAAELP C[N@@H+](CC(=O)N1CCC1)CC(=O)N1CC[NH2+]CC1 ZINC000038031431 174026196 /nfs/dbraw/zinc/02/61/96/174026196.db2.gz VUEAEKZLRKDWPY-UHFFFAOYSA-N 2 2 254.334 -1.418 10 0 CAAELP CCNC(=O)[C@@H](C)[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031565 174026346 /nfs/dbraw/zinc/02/63/46/174026346.db2.gz DBZOXJMATIMAMH-SNVBAGLBSA-N 2 2 256.350 -1.125 10 0 CAAELP CCNC(=O)[C@@H](C)[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031565 174026348 /nfs/dbraw/zinc/02/63/48/174026348.db2.gz DBZOXJMATIMAMH-SNVBAGLBSA-N 2 2 256.350 -1.125 10 0 CAAELP NC(=O)CNC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000038042848 174048142 /nfs/dbraw/zinc/04/81/42/174048142.db2.gz FZCMAPNABWFTKK-JTQLQIEISA-N 2 2 254.334 -1.196 10 0 CAAELP NC(=O)CNC(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000038042848 174048143 /nfs/dbraw/zinc/04/81/43/174048143.db2.gz FZCMAPNABWFTKK-JTQLQIEISA-N 2 2 254.334 -1.196 10 0 CAAELP C[C@H](CNC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)[NH+](C)C ZINC000038089303 174102062 /nfs/dbraw/zinc/10/20/62/174102062.db2.gz HAPYGJZSPMPPDL-BDAKNGLRSA-N 2 2 265.379 -1.185 10 0 CAAELP C[C@@H](CNC(=O)[C@H]([NH3+])CCS(C)(=O)=O)[NH+](C)C ZINC000038089300 174102768 /nfs/dbraw/zinc/10/27/68/174102768.db2.gz HAPYGJZSPMPPDL-DTWKUNHWSA-N 2 2 265.379 -1.185 10 0 CAAELP [NH3+]CC[N@@H+]1CCCN(c2cncc3nnnn32)CC1 ZINC000044610115 175216652 /nfs/dbraw/zinc/21/66/52/175216652.db2.gz DVCWFSHLBHJYRV-UHFFFAOYSA-N 2 2 262.321 -1.010 10 0 CAAELP [NH3+]CC[N@H+]1CCCN(c2cncc3nnnn32)CC1 ZINC000044610115 175216653 /nfs/dbraw/zinc/21/66/53/175216653.db2.gz DVCWFSHLBHJYRV-UHFFFAOYSA-N 2 2 262.321 -1.010 10 0 CAAELP Cn1cc[nH+]c1CNC(=O)C(=O)N1CC[NH2+]CC1 ZINC000071276863 176107274 /nfs/dbraw/zinc/10/72/74/176107274.db2.gz KSGYMESFECRPPH-UHFFFAOYSA-N 2 2 251.290 -1.532 10 0 CAAELP C[NH2+]CC(=O)NCC[N@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000076362875 177002837 /nfs/dbraw/zinc/00/28/37/177002837.db2.gz VRYJFMMTRUOXRW-VIFPVBQESA-N 2 2 263.363 -1.559 10 0 CAAELP C[NH2+]CC(=O)NCC[N@@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000076362875 177002838 /nfs/dbraw/zinc/00/28/38/177002838.db2.gz VRYJFMMTRUOXRW-VIFPVBQESA-N 2 2 263.363 -1.559 10 0 CAAELP C[NH2+]CC(=O)NCC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000076362873 177003077 /nfs/dbraw/zinc/00/30/77/177003077.db2.gz VRYJFMMTRUOXRW-SECBINFHSA-N 2 2 263.363 -1.559 10 0 CAAELP C[NH2+]CC(=O)NCC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000076362873 177003078 /nfs/dbraw/zinc/00/30/78/177003078.db2.gz VRYJFMMTRUOXRW-SECBINFHSA-N 2 2 263.363 -1.559 10 0 CAAELP COC[C@@H]([NH3+])C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000262177019 230225415 /nfs/dbraw/zinc/22/54/15/230225415.db2.gz BEBONTGZDIQUJR-WDEREUQCSA-N 2 2 257.334 -1.061 10 0 CAAELP COC[C@@H]([NH3+])C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000262177019 230225421 /nfs/dbraw/zinc/22/54/21/230225421.db2.gz BEBONTGZDIQUJR-WDEREUQCSA-N 2 2 257.334 -1.061 10 0 CAAELP CO[C@H](C[NH3+])C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000227383159 277327909 /nfs/dbraw/zinc/32/79/09/277327909.db2.gz IJIAGZACXZGFKC-WDEREUQCSA-N 2 2 257.334 -1.107 10 0 CAAELP COC(=O)[C@H](N)C[NH+]1CCN(CC[NH+](C)C)CC1 ZINC000061653078 523912332 /nfs/dbraw/zinc/91/23/32/523912332.db2.gz RCLIACVLAIJABU-LLVKDONJSA-N 2 2 258.366 -1.334 10 0 CAAELP COC(=O)[C@H]([NH3+])CN1CCN(CC[NH+](C)C)CC1 ZINC000061653078 523912334 /nfs/dbraw/zinc/91/23/34/523912334.db2.gz RCLIACVLAIJABU-LLVKDONJSA-N 2 2 258.366 -1.334 10 0 CAAELP CC1(C)COCC[N@@H+]1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000262467404 529131816 /nfs/dbraw/zinc/13/18/16/529131816.db2.gz WOKZOORPUIKLLZ-QWRGUYRKSA-N 2 2 271.361 -1.064 10 0 CAAELP CC1(C)COCC[N@H+]1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000262467404 529131818 /nfs/dbraw/zinc/13/18/18/529131818.db2.gz WOKZOORPUIKLLZ-QWRGUYRKSA-N 2 2 271.361 -1.064 10 0 CAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000249276472 529132519 /nfs/dbraw/zinc/13/25/19/529132519.db2.gz DFYMYVXXNCXMJT-XQQFMLRXSA-N 2 2 285.388 -1.034 10 0 CAAELP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000249276472 529132521 /nfs/dbraw/zinc/13/25/21/529132521.db2.gz DFYMYVXXNCXMJT-XQQFMLRXSA-N 2 2 285.388 -1.034 10 0 CAAELP O=C(NC[C@@H]1C[N@@H+]2CCN1CCC2)[C@H]1COCC[NH2+]1 ZINC000394387480 545498661 /nfs/dbraw/zinc/49/86/61/545498661.db2.gz GGWJCTYBLAPZPX-VXGBXAGGSA-N 2 2 268.361 -1.519 10 0 CAAELP O=C(NC[C@@H]1C[N@H+]2CCN1CCC2)[C@H]1COCC[NH2+]1 ZINC000394387480 545498662 /nfs/dbraw/zinc/49/86/62/545498662.db2.gz GGWJCTYBLAPZPX-VXGBXAGGSA-N 2 2 268.361 -1.519 10 0 CAAELP O=C(NC[C@H]1C[N@@H+]2CCN1CCC2)[C@H]1COCC[NH2+]1 ZINC000394387478 545498754 /nfs/dbraw/zinc/49/87/54/545498754.db2.gz GGWJCTYBLAPZPX-NWDGAFQWSA-N 2 2 268.361 -1.519 10 0 CAAELP O=C(NC[C@H]1C[N@H+]2CCN1CCC2)[C@H]1COCC[NH2+]1 ZINC000394387478 545498757 /nfs/dbraw/zinc/49/87/57/545498757.db2.gz GGWJCTYBLAPZPX-NWDGAFQWSA-N 2 2 268.361 -1.519 10 0 CAAELP O=C([C@H]1COCC[NH2+]1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000088372415 545540062 /nfs/dbraw/zinc/54/00/62/545540062.db2.gz YVFTUBQQXMIJBT-NWDGAFQWSA-N 2 2 269.345 -1.092 10 0 CAAELP C[NH+](C)CC(=O)NC[C@]12C[NH2+]C[C@@H]1S(=O)(=O)CCC2 ZINC000675073307 545558177 /nfs/dbraw/zinc/55/81/77/545558177.db2.gz MMCWPQRARLYYAY-JQWIXIFHSA-N 2 2 289.401 -1.169 10 0 CAAELP C[NH+](C)CC(=O)N1C[C@H]2[C@@](C[NH3+])(C1)CCCS2(=O)=O ZINC000675072996 545558422 /nfs/dbraw/zinc/55/84/22/545558422.db2.gz JMKZBTBKYSIWEL-JQWIXIFHSA-N 2 2 289.401 -1.088 10 0 CAAELP [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034248037 571750930 /nfs/dbraw/zinc/75/09/30/571750930.db2.gz IGRMTQMIDNDFAA-ZJUUUORDSA-N 2 2 283.332 -1.022 10 0 endogenous,in-man CAAELP [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000034248037 571750936 /nfs/dbraw/zinc/75/09/36/571750936.db2.gz IGRMTQMIDNDFAA-ZJUUUORDSA-N 2 2 283.332 -1.022 10 0 endogenous,in-man CAAELP [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000034248039 571750502 /nfs/dbraw/zinc/75/05/02/571750502.db2.gz IGRMTQMIDNDFAA-NXEZZACHSA-N 2 2 283.332 -1.022 10 0 endogenous,in-man CAAELP [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034248039 571750499 /nfs/dbraw/zinc/75/04/99/571750499.db2.gz IGRMTQMIDNDFAA-NXEZZACHSA-N 2 2 283.332 -1.022 10 0 endogenous,in-man CAAELP NC(=O)[C@]1(O)CCC[N@H+](C[C@@H](O)C[NH+]2CCCC2)C1 ZINC000311798428 656065225 /nfs/dbraw/zinc/06/52/25/656065225.db2.gz DJFIUPJVDWLWNY-AAEUAGOBSA-N 2 2 271.361 -1.245 10 0 CAAELP NC(=O)[C@]1(O)CCC[N@@H+](C[C@@H](O)C[NH+]2CCCC2)C1 ZINC000311798428 656065226 /nfs/dbraw/zinc/06/52/26/656065226.db2.gz DJFIUPJVDWLWNY-AAEUAGOBSA-N 2 2 271.361 -1.245 10 0 CAAELP C[N@@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@@H]3CO2)[C@H](CO)C1 ZINC000912736011 656264878 /nfs/dbraw/zinc/26/48/78/656264878.db2.gz LRPLZFWHKOTUHD-AGIUHOORSA-N 2 2 283.372 -1.016 10 0 CAAELP C[N@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@@H]3CO2)[C@H](CO)C1 ZINC000912736011 656264882 /nfs/dbraw/zinc/26/48/82/656264882.db2.gz LRPLZFWHKOTUHD-AGIUHOORSA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)[C@H](CO)C1 ZINC000912736011 656264886 /nfs/dbraw/zinc/26/48/86/656264886.db2.gz LRPLZFWHKOTUHD-AGIUHOORSA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@H+]3CCC[C@@H]3CO2)[C@H](CO)C1 ZINC000912736011 656264894 /nfs/dbraw/zinc/26/48/94/656264894.db2.gz LRPLZFWHKOTUHD-AGIUHOORSA-N 2 2 283.372 -1.016 10 0 CAAELP CO[C@@H](C[NH3+])C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000227383139 656309798 /nfs/dbraw/zinc/30/97/98/656309798.db2.gz IJIAGZACXZGFKC-MNOVXSKESA-N 2 2 257.334 -1.107 10 0 CAAELP C[NH+](C)C[C@H](N)C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000702389523 656738358 /nfs/dbraw/zinc/73/83/58/656738358.db2.gz YZCSUJXAEDZOEM-NEPJUHHUSA-N 2 2 270.377 -1.192 10 0 CAAELP C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@H]1COCC[NH2+]1 ZINC000088358301 230162206 /nfs/dbraw/zinc/16/22/06/230162206.db2.gz SSLWGIXKPZWMLF-WDEREUQCSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@@H+]1CCO[C@@H](CNC(=O)NCC[NH+]2CCOCC2)C1 ZINC000170920864 529783623 /nfs/dbraw/zinc/78/36/23/529783623.db2.gz QNLXOTSNFRSNBA-LBPRGKRZSA-N 2 2 286.376 -1.052 10 0 CAAELP C[N@H+]1CCO[C@@H](CNC(=O)NCC[NH+]2CCOCC2)C1 ZINC000170920864 529783624 /nfs/dbraw/zinc/78/36/24/529783624.db2.gz QNLXOTSNFRSNBA-LBPRGKRZSA-N 2 2 286.376 -1.052 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)NCC[NH+]2CCOCC2)C1 ZINC000170920862 529789470 /nfs/dbraw/zinc/78/94/70/529789470.db2.gz QNLXOTSNFRSNBA-GFCCVEGCSA-N 2 2 286.376 -1.052 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)NCC[NH+]2CCOCC2)C1 ZINC000170920862 529789471 /nfs/dbraw/zinc/78/94/71/529789471.db2.gz QNLXOTSNFRSNBA-GFCCVEGCSA-N 2 2 286.376 -1.052 10 0 CAAELP C[NH+]1CCN(C(=O)CCNC(=O)[C@@H]2COCC[NH2+]2)CC1 ZINC000178699496 530067704 /nfs/dbraw/zinc/06/77/04/530067704.db2.gz NUPMXQDPSODNMJ-NSHDSACASA-N 2 2 284.360 -1.745 10 0 CAAELP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000124497008 530068162 /nfs/dbraw/zinc/06/81/62/530068162.db2.gz APCDRWNSFWCYEJ-SNVBAGLBSA-N 2 2 254.334 -1.290 10 0 CAAELP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000124497008 530068163 /nfs/dbraw/zinc/06/81/63/530068163.db2.gz APCDRWNSFWCYEJ-SNVBAGLBSA-N 2 2 254.334 -1.290 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000643777070 372912459 /nfs/dbraw/zinc/91/24/59/372912459.db2.gz YXVRMDXMOAFDPW-WDEREUQCSA-N 2 2 257.334 -1.331 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000643777070 372912466 /nfs/dbraw/zinc/91/24/66/372912466.db2.gz YXVRMDXMOAFDPW-WDEREUQCSA-N 2 2 257.334 -1.331 10 0 CAAELP CN1CC[N@H+](C)C[C@@H]1CNC(=O)NC[C@H]1C[NH+](C)CCO1 ZINC000332826002 373007865 /nfs/dbraw/zinc/00/78/65/373007865.db2.gz KMLMROMERSGTJN-STQMWFEESA-N 2 2 299.419 -1.138 10 0 CAAELP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)NC[C@H]1C[NH+](C)CCO1 ZINC000332826002 373007872 /nfs/dbraw/zinc/00/78/72/373007872.db2.gz KMLMROMERSGTJN-STQMWFEESA-N 2 2 299.419 -1.138 10 0 CAAELP CN1CC[NH+](C)C[C@@H]1CNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000332826002 373007879 /nfs/dbraw/zinc/00/78/79/373007879.db2.gz KMLMROMERSGTJN-STQMWFEESA-N 2 2 299.419 -1.138 10 0 CAAELP CN1CC[NH+](C)C[C@@H]1CNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000332826002 373007888 /nfs/dbraw/zinc/00/78/88/373007888.db2.gz KMLMROMERSGTJN-STQMWFEESA-N 2 2 299.419 -1.138 10 0 CAAELP C[C@H]([NH3+])[NH2+]CCCC[C@H]([NH3+])C(=O)Nc1nn[nH]n1 ZINC000019328601 372985747 /nfs/dbraw/zinc/98/57/47/372985747.db2.gz AGEDBFMDKGPUEN-RQJHMYQMSA-N 3 2 256.314 -1.470 10 0 in-vitro CAAELP C[C@H]([NH3+])NCCCC[C@H]([NH3+])C(=O)Nc1nn[nH]n1 ZINC000019328601 372985766 /nfs/dbraw/zinc/98/57/66/372985766.db2.gz AGEDBFMDKGPUEN-RQJHMYQMSA-N 2 2 256.314 -1.470 10 0 in-vitro CAAELP C[N@H+](C[C@@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1)C1CC1 ZINC000311572892 373212850 /nfs/dbraw/zinc/21/28/50/373212850.db2.gz AMVMYQBYZMNLDS-YPMHNXCESA-N 2 2 271.361 -1.246 10 0 CAAELP C[N@@H+](C[C@@H](O)C[NH+]1CCC[C@@](O)(C(N)=O)C1)C1CC1 ZINC000311572892 373212851 /nfs/dbraw/zinc/21/28/51/373212851.db2.gz AMVMYQBYZMNLDS-YPMHNXCESA-N 2 2 271.361 -1.246 10 0 CAAELP C[NH+](C[C@@H](O)C[N@@H+]1CCC[C@@](O)(C(N)=O)C1)C1CC1 ZINC000311572892 373212853 /nfs/dbraw/zinc/21/28/53/373212853.db2.gz AMVMYQBYZMNLDS-YPMHNXCESA-N 2 2 271.361 -1.246 10 0 CAAELP C[NH+](C[C@@H](O)C[N@H+]1CCC[C@@](O)(C(N)=O)C1)C1CC1 ZINC000311572892 373212854 /nfs/dbraw/zinc/21/28/54/373212854.db2.gz AMVMYQBYZMNLDS-YPMHNXCESA-N 2 2 271.361 -1.246 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000252563676 373179076 /nfs/dbraw/zinc/17/90/76/373179076.db2.gz XLQSXKMSAUOUGN-WDEREUQCSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)C[C@H]2C[NH2+]CCO2)C1 ZINC000252563676 373179087 /nfs/dbraw/zinc/17/90/87/373179087.db2.gz XLQSXKMSAUOUGN-WDEREUQCSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@]2(C)C[NH2+]CCO2)C1 ZINC000638274736 373405208 /nfs/dbraw/zinc/40/52/08/373405208.db2.gz GLNTVNYJRVUZEQ-PWSUYJOCSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)[C@]2(C)C[NH2+]CCO2)C1 ZINC000638274736 373405220 /nfs/dbraw/zinc/40/52/20/373405220.db2.gz GLNTVNYJRVUZEQ-PWSUYJOCSA-N 2 2 257.334 -1.188 10 0 CAAELP C[C@@H](C(=O)N1CC[C@@H]([NH+](C)C)C1)N1CC[NH2+]CC1=O ZINC000638275166 373405331 /nfs/dbraw/zinc/40/53/31/373405331.db2.gz KFJDHOSOHXGRRA-WDEREUQCSA-N 2 2 268.361 -1.031 10 0 CAAELP C[C@H](C(=O)N1CC[C@@H]([NH+](C)C)C1)N1CC[NH2+]CC1=O ZINC000638274817 373405752 /nfs/dbraw/zinc/40/57/52/373405752.db2.gz KFJDHOSOHXGRRA-GHMZBOCLSA-N 2 2 268.361 -1.031 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)[C@@]2(C)C[NH2+]CCO2)C1 ZINC000638274738 373406104 /nfs/dbraw/zinc/40/61/04/373406104.db2.gz GLNTVNYJRVUZEQ-ZYHUDNBSSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)[C@@]2(C)C[NH2+]CCO2)C1 ZINC000638274738 373406107 /nfs/dbraw/zinc/40/61/07/373406107.db2.gz GLNTVNYJRVUZEQ-ZYHUDNBSSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@@]2(C)C[NH2+]CCO2)C1 ZINC000638274731 373406458 /nfs/dbraw/zinc/40/64/58/373406458.db2.gz GLNTVNYJRVUZEQ-CMPLNLGQSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@@H](CNC(=O)[C@@]2(C)C[NH2+]CCO2)C1 ZINC000638274731 373406462 /nfs/dbraw/zinc/40/64/62/373406462.db2.gz GLNTVNYJRVUZEQ-CMPLNLGQSA-N 2 2 257.334 -1.188 10 0 CAAELP C[C@@H](C(=O)NC[C@@H]1C[N@H+](C)CCO1)N1CC[NH2+]CC1=O ZINC000638274438 373406707 /nfs/dbraw/zinc/40/67/07/373406707.db2.gz GCFVXVKRFPGIOY-WDEREUQCSA-N 2 2 284.360 -1.747 10 0 CAAELP C[C@@H](C(=O)NC[C@@H]1C[N@@H+](C)CCO1)N1CC[NH2+]CC1=O ZINC000638274438 373406713 /nfs/dbraw/zinc/40/67/13/373406713.db2.gz GCFVXVKRFPGIOY-WDEREUQCSA-N 2 2 284.360 -1.747 10 0 CAAELP C[N@@H+]1CCOC[C@@H]1CNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000638610120 373443599 /nfs/dbraw/zinc/44/35/99/373443599.db2.gz IOTBFODTXBHKKX-QWRGUYRKSA-N 2 2 257.334 -1.331 10 0 CAAELP C[C@H]1C(=O)NCCC[N@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000189268102 373637730 /nfs/dbraw/zinc/63/77/30/373637730.db2.gz QCJNSSYKWCRQJC-NSHDSACASA-N 2 2 268.361 -1.029 10 0 CAAELP C[C@H]1C(=O)NCCC[N@@H+]1CC(=O)N1CC[NH+](C)CC1 ZINC000189268102 373637733 /nfs/dbraw/zinc/63/77/33/373637733.db2.gz QCJNSSYKWCRQJC-NSHDSACASA-N 2 2 268.361 -1.029 10 0 CAAELP CO[C@H]1C[N@H+](CCN2C(=O)CNC2=O)[C@](C)(C[NH3+])C1 ZINC000630359013 373908214 /nfs/dbraw/zinc/90/82/14/373908214.db2.gz CCSRBHFZNXAEDZ-SKDRFNHKSA-N 2 2 270.333 -1.024 10 0 CAAELP CO[C@H]1C[N@@H+](CCN2C(=O)CNC2=O)[C@](C)(C[NH3+])C1 ZINC000630359013 373908218 /nfs/dbraw/zinc/90/82/18/373908218.db2.gz CCSRBHFZNXAEDZ-SKDRFNHKSA-N 2 2 270.333 -1.024 10 0 CAAELP CO[C@H]1C[N@H+](CCN2C(=O)CNC2=O)[C@@](C)(C[NH3+])C1 ZINC000630359010 373908535 /nfs/dbraw/zinc/90/85/35/373908535.db2.gz CCSRBHFZNXAEDZ-BXKDBHETSA-N 2 2 270.333 -1.024 10 0 CAAELP CO[C@H]1C[N@@H+](CCN2C(=O)CNC2=O)[C@@](C)(C[NH3+])C1 ZINC000630359010 373908541 /nfs/dbraw/zinc/90/85/41/373908541.db2.gz CCSRBHFZNXAEDZ-BXKDBHETSA-N 2 2 270.333 -1.024 10 0 CAAELP COCC[N@H+](C)C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111500 374080832 /nfs/dbraw/zinc/08/08/32/374080832.db2.gz OJKAHXHRPOORTC-WCQYABFASA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[N@@H+](C)C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111500 374080838 /nfs/dbraw/zinc/08/08/38/374080838.db2.gz OJKAHXHRPOORTC-WCQYABFASA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[NH+](C)C[C@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111500 374080843 /nfs/dbraw/zinc/08/08/43/374080843.db2.gz OJKAHXHRPOORTC-WCQYABFASA-N 2 2 289.376 -1.762 10 0 CAAELP COCC[NH+](C)C[C@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000313111500 374080849 /nfs/dbraw/zinc/08/08/49/374080849.db2.gz OJKAHXHRPOORTC-WCQYABFASA-N 2 2 289.376 -1.762 10 0 CAAELP C[N@@H+]1CCO[C@@H](CNC(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000091669502 374046160 /nfs/dbraw/zinc/04/61/60/374046160.db2.gz XLQSXKMSAUOUGN-MNOVXSKESA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@@H](CNC(=O)C[C@@H]2C[NH2+]CCO2)C1 ZINC000091669502 374046170 /nfs/dbraw/zinc/04/61/70/374046170.db2.gz XLQSXKMSAUOUGN-MNOVXSKESA-N 2 2 257.334 -1.188 10 0 CAAELP CC[N@H+](C)C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311028994 374073952 /nfs/dbraw/zinc/07/39/52/374073952.db2.gz MZGXYDYDMNQITQ-CMPLNLGQSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[N@@H+](C)C[C@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311028994 374073960 /nfs/dbraw/zinc/07/39/60/374073960.db2.gz MZGXYDYDMNQITQ-CMPLNLGQSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[NH+](C)C[C@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311028994 374073970 /nfs/dbraw/zinc/07/39/70/374073970.db2.gz MZGXYDYDMNQITQ-CMPLNLGQSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[NH+](C)C[C@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311028994 374073977 /nfs/dbraw/zinc/07/39/77/374073977.db2.gz MZGXYDYDMNQITQ-CMPLNLGQSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[N@H+](C)C[C@@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311029001 374075332 /nfs/dbraw/zinc/07/53/32/374075332.db2.gz MZGXYDYDMNQITQ-ZYHUDNBSSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[N@@H+](C)C[C@@H](O)C[NH+]1CCC[C@](O)(C(N)=O)C1 ZINC000311029001 374075337 /nfs/dbraw/zinc/07/53/37/374075337.db2.gz MZGXYDYDMNQITQ-ZYHUDNBSSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[NH+](C)C[C@@H](O)C[N@@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311029001 374075342 /nfs/dbraw/zinc/07/53/42/374075342.db2.gz MZGXYDYDMNQITQ-ZYHUDNBSSA-N 2 2 259.350 -1.389 10 0 CAAELP CC[NH+](C)C[C@@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1 ZINC000311029001 374075345 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CAAELP C[NH+](C[C@@H](O)C[N@H+]1CCC[C@](O)(C(N)=O)C1)C1CC1 ZINC000311572888 252090544 /nfs/dbraw/zinc/09/05/44/252090544.db2.gz AMVMYQBYZMNLDS-DGCLKSJQSA-N 2 2 271.361 -1.246 10 0 CAAELP C[NH+]1CCN(C(=O)CC[N@@H+]2CCO[C@@H](CO)C2)CC1 ZINC000407984130 252212345 /nfs/dbraw/zinc/21/23/45/252212345.db2.gz VXZBXAWYWFBFFG-GFCCVEGCSA-N 2 2 271.361 -1.156 10 0 CAAELP C[NH+]1CCN(C(=O)CC[N@H+]2CCO[C@@H](CO)C2)CC1 ZINC000407984130 252212349 /nfs/dbraw/zinc/21/23/49/252212349.db2.gz VXZBXAWYWFBFFG-GFCCVEGCSA-N 2 2 271.361 -1.156 10 0 CAAELP C[NH+]1CCN(C(=O)CC[N@@H+]2CCO[C@H](CO)C2)CC1 ZINC000407984132 252212497 /nfs/dbraw/zinc/21/24/97/252212497.db2.gz VXZBXAWYWFBFFG-LBPRGKRZSA-N 2 2 271.361 -1.156 10 0 CAAELP C[NH+]1CCN(C(=O)CC[N@H+]2CCO[C@H](CO)C2)CC1 ZINC000407984132 252212499 /nfs/dbraw/zinc/21/24/99/252212499.db2.gz VXZBXAWYWFBFFG-LBPRGKRZSA-N 2 2 271.361 -1.156 10 0 CAAELP CC[NH+]1CCN(C(=O)[C@H](C)[NH+]2C[C@@H](O)[C@H](O)C2)CC1 ZINC000408443657 252240611 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272.349 -1.887 10 0 CAAELP COCCNC(=O)C[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031354 174025236 /nfs/dbraw/zinc/02/52/36/174025236.db2.gz ZFKKJABVJNIRSY-UHFFFAOYSA-N 2 2 272.349 -1.887 10 0 CAAELP C[N@H+](CC(=O)N1CCNC1=O)CC(=O)N1CC[NH2+]CC1 ZINC000038031378 174025777 /nfs/dbraw/zinc/02/57/77/174025777.db2.gz MIOZKPSYYIZCKA-UHFFFAOYSA-N 2 2 283.332 -2.098 10 0 CAAELP C[N@@H+](CC(=O)N1CCNC1=O)CC(=O)N1CC[NH2+]CC1 ZINC000038031378 174025779 /nfs/dbraw/zinc/02/57/79/174025779.db2.gz MIOZKPSYYIZCKA-UHFFFAOYSA-N 2 2 283.332 -2.098 10 0 CAAELP C[C@@H](C(=O)N1CCOCC1)[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031543 174025891 /nfs/dbraw/zinc/02/58/91/174025891.db2.gz ZYEXNZOVDUHWDI-LBPRGKRZSA-N 2 2 298.387 -1.403 10 0 CAAELP C[C@@H](C(=O)N1CCOCC1)[N@@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031543 174025892 /nfs/dbraw/zinc/02/58/92/174025892.db2.gz ZYEXNZOVDUHWDI-LBPRGKRZSA-N 2 2 298.387 -1.403 10 0 CAAELP C[C@@H](CNC(=O)[C@@H]([NH3+])CCS(C)(=O)=O)[NH+](C)C ZINC000038089302 174102450 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CLLQKXMJTRHWLG-UHFFFAOYSA-N 2 2 299.375 -2.398 10 0 CAAELP CC(=O)NCCNC(=O)C[N@H+](C)CC(=O)N1CC[NH2+]CC1 ZINC000038031348 278114207 /nfs/dbraw/zinc/11/42/07/278114207.db2.gz CLLQKXMJTRHWLG-UHFFFAOYSA-N 2 2 299.375 -2.398 10 0 CAAELP O=C([C@@H]1COCC[NH2+]1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000088372412 280104564 /nfs/dbraw/zinc/10/45/64/280104564.db2.gz YVFTUBQQXMIJBT-NEPJUHHUSA-N 2 2 269.345 -1.092 10 0 CAAELP C[NH+](C)[C@@H]1CCN(C(=O)CN2CC[NH2+]CC2=O)C1 ZINC000571319905 328104597 /nfs/dbraw/zinc/10/45/97/328104597.db2.gz FJXLBXYXBYBRDX-SNVBAGLBSA-N 2 2 254.334 -1.419 10 0 CAAELP C[NH2+]CCS(=O)(=O)NCCC[NH+]1CCOCC1 ZINC000049630142 522013015 /nfs/dbraw/zinc/01/30/15/522013015.db2.gz VYKSLKYBYPJYOU-UHFFFAOYSA-N 2 2 265.379 -1.153 10 0 CAAELP C[NH+]1CCN(S(=O)(=O)CCN2CC[NH2+]CC2)CC1 ZINC000049631946 523912686 /nfs/dbraw/zinc/91/26/86/523912686.db2.gz YHQBGDHOQCVJIN-UHFFFAOYSA-N 2 2 276.406 -1.531 10 0 CAAELP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@@H]2COCC[NH2+]2)C[C@H]1C ZINC000246541881 525759490 /nfs/dbraw/zinc/75/94/90/525759490.db2.gz SKNWIBLMHASIHC-WOPDTQHZSA-N 2 2 271.361 -1.112 10 0 CAAELP C[C@H](O)C[N@H+]1CCN(C(=O)[C@@H]2COCC[NH2+]2)C[C@H]1C ZINC000246541881 525759497 /nfs/dbraw/zinc/75/94/97/525759497.db2.gz SKNWIBLMHASIHC-WOPDTQHZSA-N 2 2 271.361 -1.112 10 0 CAAELP CC[N@H+](CCO)CCNC(=O)NC[C@H]1C[NH+](C)CCO1 ZINC000187258064 528537246 /nfs/dbraw/zinc/53/72/46/528537246.db2.gz VAPYUBNSRFLFCG-LBPRGKRZSA-N 2 2 288.392 -1.070 10 0 CAAELP CC[N@@H+](CCO)CCNC(=O)NC[C@H]1C[NH+](C)CCO1 ZINC000187258064 528537249 /nfs/dbraw/zinc/53/72/49/528537249.db2.gz VAPYUBNSRFLFCG-LBPRGKRZSA-N 2 2 288.392 -1.070 10 0 CAAELP CC[NH+](CCO)CCNC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000187258064 528537254 /nfs/dbraw/zinc/53/72/54/528537254.db2.gz VAPYUBNSRFLFCG-LBPRGKRZSA-N 2 2 288.392 -1.070 10 0 CAAELP CC[NH+](CCO)CCNC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000187258064 528537256 /nfs/dbraw/zinc/53/72/56/528537256.db2.gz VAPYUBNSRFLFCG-LBPRGKRZSA-N 2 2 288.392 -1.070 10 0 CAAELP CC1(C)COCC[N@@H+]1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000262467403 529132274 /nfs/dbraw/zinc/13/22/74/529132274.db2.gz WOKZOORPUIKLLZ-MNOVXSKESA-N 2 2 271.361 -1.064 10 0 CAAELP CC1(C)COCC[N@H+]1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000262467403 529132276 /nfs/dbraw/zinc/13/22/76/529132276.db2.gz WOKZOORPUIKLLZ-MNOVXSKESA-N 2 2 271.361 -1.064 10 0 CAAELP O=C(Nc1ccnn1C1C[NH2+]C1)[C@@H]1COCC[NH2+]1 ZINC000725257976 545502008 /nfs/dbraw/zinc/50/20/08/545502008.db2.gz BNBQIBOBINALOM-VIFPVBQESA-N 2 2 251.290 -1.046 10 0 CAAELP C[N@@H+]1CCC[C@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000332750327 545524168 /nfs/dbraw/zinc/52/41/68/545524168.db2.gz RPICYOFPFNTZIR-NEPJUHHUSA-N 2 2 271.361 -1.110 10 0 CAAELP C[N@H+]1CCC[C@H]1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000332750327 545524174 /nfs/dbraw/zinc/52/41/74/545524174.db2.gz RPICYOFPFNTZIR-NEPJUHHUSA-N 2 2 271.361 -1.110 10 0 CAAELP C[NH+](C)CC(=O)N1C[C@@H]2[C@@](C[NH3+])(C1)CCCS2(=O)=O ZINC000675072998 545558497 /nfs/dbraw/zinc/55/84/97/545558497.db2.gz JMKZBTBKYSIWEL-PWSUYJOCSA-N 2 2 289.401 -1.088 10 0 CAAELP C[N@@H+]1CCO[C@H](CNC(=O)COC2(C)C[NH2+]C2)C1 ZINC000161205165 545558973 /nfs/dbraw/zinc/55/89/73/545558973.db2.gz UFMQWTZKEPZWRJ-SNVBAGLBSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@H+]1CCO[C@H](CNC(=O)COC2(C)C[NH2+]C2)C1 ZINC000161205165 545558980 /nfs/dbraw/zinc/55/89/80/545558980.db2.gz UFMQWTZKEPZWRJ-SNVBAGLBSA-N 2 2 257.334 -1.188 10 0 CAAELP C[N@@H+]1CCC[C@@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000132497747 545560101 /nfs/dbraw/zinc/56/01/01/545560101.db2.gz RPICYOFPFNTZIR-NWDGAFQWSA-N 2 2 271.361 -1.110 10 0 CAAELP C[N@H+]1CCC[C@@H]1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000132497747 545560107 /nfs/dbraw/zinc/56/01/07/545560107.db2.gz RPICYOFPFNTZIR-NWDGAFQWSA-N 2 2 271.361 -1.110 10 0 CAAELP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000034248042 571750642 /nfs/dbraw/zinc/75/06/42/571750642.db2.gz IGRMTQMIDNDFAA-VHSXEESVSA-N 2 2 283.332 -1.022 10 0 endogenous,in-man CAAELP [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000034248042 571750645 /nfs/dbraw/zinc/75/06/45/571750645.db2.gz IGRMTQMIDNDFAA-VHSXEESVSA-N 2 2 283.332 -1.022 10 0 endogenous,in-man CAAELP NC(=O)[C@]1(O)CCC[N@H+](C[C@H](O)C[NH+]2CCCC2)C1 ZINC000311798436 656065258 /nfs/dbraw/zinc/06/52/58/656065258.db2.gz DJFIUPJVDWLWNY-YPMHNXCESA-N 2 2 271.361 -1.245 10 0 CAAELP NC(=O)[C@]1(O)CCC[N@@H+](C[C@H](O)C[NH+]2CCCC2)C1 ZINC000311798436 656065259 /nfs/dbraw/zinc/06/52/59/656065259.db2.gz DJFIUPJVDWLWNY-YPMHNXCESA-N 2 2 271.361 -1.245 10 0 CAAELP C[N@@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@@H]3CO2)[C@@H](CO)C1 ZINC000912736013 656264554 /nfs/dbraw/zinc/26/45/54/656264554.db2.gz LRPLZFWHKOTUHD-UPJWGTAASA-N 2 2 283.372 -1.016 10 0 CAAELP C[N@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCC[C@@H]3CO2)[C@@H](CO)C1 ZINC000912736013 656264555 /nfs/dbraw/zinc/26/45/55/656264555.db2.gz LRPLZFWHKOTUHD-UPJWGTAASA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)[C@@H](CO)C1 ZINC000912736013 656264561 /nfs/dbraw/zinc/26/45/61/656264561.db2.gz LRPLZFWHKOTUHD-UPJWGTAASA-N 2 2 283.372 -1.016 10 0 CAAELP C[NH+]1CCN(C(=O)[C@@H]2C[N@H+]3CCC[C@@H]3CO2)[C@@H](CO)C1 ZINC000912736013 656264565 /nfs/dbraw/zinc/26/45/65/656264565.db2.gz LRPLZFWHKOTUHD-UPJWGTAASA-N 2 2 283.372 -1.016 10 0 CAAELP COC[C@@]1(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830435 656797856 /nfs/dbraw/zinc/79/78/56/656797856.db2.gz QWXHSHMZWKDKBD-DGCLKSJQSA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@@]1(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830435 656797861 /nfs/dbraw/zinc/79/78/61/656797861.db2.gz QWXHSHMZWKDKBD-DGCLKSJQSA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@]1(C(=O)NC[C@H]2C[N@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830428 656798431 /nfs/dbraw/zinc/79/84/31/656798431.db2.gz QWXHSHMZWKDKBD-AAEUAGOBSA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@]1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830428 656798437 /nfs/dbraw/zinc/79/84/37/656798437.db2.gz QWXHSHMZWKDKBD-AAEUAGOBSA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@]1(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830446 656798607 /nfs/dbraw/zinc/79/86/07/656798607.db2.gz QWXHSHMZWKDKBD-YPMHNXCESA-N 2 2 287.360 -1.562 10 0 CAAELP COC[C@]1(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C[NH2+]CCO1 ZINC000710830446 656798616 /nfs/dbraw/zinc/79/86/16/656798616.db2.gz QWXHSHMZWKDKBD-YPMHNXCESA-N 2 2 287.360 -1.562 10 0 CAAELP