smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNS(=O)(=O)N1CC[NH+](CCC(=O)OC)CC1 ZINC000127708129 187327305 /nfs/dbraw/zinc/32/73/05/187327305.db2.gz JXXZHFDLFMSSCE-UHFFFAOYSA-N 1 2 293.389 -0.589 10 0 CBAELO Cc1nccc(CNC(=O)NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000104785695 186023547 /nfs/dbraw/zinc/02/35/47/186023547.db2.gz KSKQMEHYHJHWTO-LBPRGKRZSA-N 1 2 279.344 -0.085 10 0 CBAELO Cc1nccc(CNC(=O)NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000104785695 186023549 /nfs/dbraw/zinc/02/35/49/186023549.db2.gz KSKQMEHYHJHWTO-LBPRGKRZSA-N 1 2 279.344 -0.085 10 0 CBAELO CN1CCO[C@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000105064904 186039546 /nfs/dbraw/zinc/03/95/46/186039546.db2.gz MLUVBTVZBQDXFW-LLVKDONJSA-N 1 2 267.333 -0.487 10 0 CBAELO O=C1N(CCO)CCC[C@]12CC[N@H+](Cc1cnn[nH]1)C2 ZINC000091678056 180225508 /nfs/dbraw/zinc/22/55/08/180225508.db2.gz WLVXZBFNPOQUNY-CYBMUJFWSA-N 1 2 279.344 -0.389 10 0 CBAELO O=C1N(CCO)CCC[C@]12CC[N@@H+](Cc1cnn[nH]1)C2 ZINC000091678056 180225509 /nfs/dbraw/zinc/22/55/09/180225509.db2.gz WLVXZBFNPOQUNY-CYBMUJFWSA-N 1 2 279.344 -0.389 10 0 CBAELO O=C1N(CCO)CCC[C@]12CC[N@H+](Cc1cn[nH]n1)C2 ZINC000091678056 180225510 /nfs/dbraw/zinc/22/55/10/180225510.db2.gz WLVXZBFNPOQUNY-CYBMUJFWSA-N 1 2 279.344 -0.389 10 0 CBAELO O=C1N(CCO)CCC[C@]12CC[N@@H+](Cc1cn[nH]n1)C2 ZINC000091678056 180225511 /nfs/dbraw/zinc/22/55/11/180225511.db2.gz WLVXZBFNPOQUNY-CYBMUJFWSA-N 1 2 279.344 -0.389 10 0 CBAELO COCCN1CC[N@H+](C[C@@H](O)COC(C)(C)C)CC1=O ZINC000091813390 180261603 /nfs/dbraw/zinc/26/16/03/180261603.db2.gz JGTIRROHCDRDAP-GFCCVEGCSA-N 1 2 288.388 -0.047 10 0 CBAELO COCCN1CC[N@@H+](C[C@@H](O)COC(C)(C)C)CC1=O ZINC000091813390 180261606 /nfs/dbraw/zinc/26/16/06/180261606.db2.gz JGTIRROHCDRDAP-GFCCVEGCSA-N 1 2 288.388 -0.047 10 0 CBAELO C[C@H](CNC(=O)N[C@H](C)C(=O)N(C)C)[NH+]1CCOCC1 ZINC000079252169 282681220 /nfs/dbraw/zinc/68/12/20/282681220.db2.gz XPHMWLGXXKBTQH-GHMZBOCLSA-N 1 2 286.376 -0.517 10 0 CBAELO NC(=O)C[C@H]([NH3+])C(=O)Oc1ccc([N+](=O)[O-])cc1 ZINC000002382553 351307806 /nfs/dbraw/zinc/30/78/06/351307806.db2.gz XCDPRIRQWJOLPB-QMMMGPOBSA-N 1 2 253.214 -0.297 10 0 CBAELO CNS(=O)(=O)c1cccnc1N1CC[NH+](C)CC1 ZINC000031598003 351377148 /nfs/dbraw/zinc/37/71/48/351377148.db2.gz PMOPRWCBHXOXBH-UHFFFAOYSA-N 1 2 270.358 -0.259 10 0 CBAELO Cc1noc(C)c1S(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000074773756 351663505 /nfs/dbraw/zinc/66/35/05/351663505.db2.gz DDQFPDRPKPPQID-JTQLQIEISA-N 1 2 289.357 -0.100 10 0 CBAELO Cc1noc(C)c1S(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000074773756 351663514 /nfs/dbraw/zinc/66/35/14/351663514.db2.gz DDQFPDRPKPPQID-JTQLQIEISA-N 1 2 289.357 -0.100 10 0 CBAELO C[C@H](C(N)=O)[NH+]1CCN(c2ncnc3n[nH]cc32)CC1 ZINC000085704762 351719281 /nfs/dbraw/zinc/71/92/81/351719281.db2.gz PMQJWWNPFRRMQC-MRVPVSSYSA-N 1 2 275.316 -0.651 10 0 CBAELO COCc1nc(C)cc(N2CC[NH+]([C@@H](C)C(N)=O)CC2)n1 ZINC000085704698 351719349 /nfs/dbraw/zinc/71/93/49/351719349.db2.gz DASWLBJWFANMES-NSHDSACASA-N 1 2 293.371 -0.073 10 0 CBAELO Cn1cc(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cn1 ZINC000082279434 351712814 /nfs/dbraw/zinc/71/28/14/351712814.db2.gz DUHHYAWQMZMCOB-LBPRGKRZSA-N 1 2 264.329 -0.033 10 0 CBAELO O=C1c2ccccc2C(=O)N1CC[N@@H+]1CCO[C@@H](CO)C1 ZINC000094267611 351762817 /nfs/dbraw/zinc/76/28/17/351762817.db2.gz BZTNSQQOEVNJFZ-LLVKDONJSA-N 1 2 290.319 -0.024 10 0 CBAELO O=C1c2ccccc2C(=O)N1CC[N@H+]1CCO[C@@H](CO)C1 ZINC000094267611 351762820 /nfs/dbraw/zinc/76/28/20/351762820.db2.gz BZTNSQQOEVNJFZ-LLVKDONJSA-N 1 2 290.319 -0.024 10 0 CBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1ccccc1O ZINC000129114520 351868944 /nfs/dbraw/zinc/86/89/44/351868944.db2.gz FTYSMMMBHODCGS-LLVKDONJSA-N 1 2 280.324 -0.185 10 0 CBAELO C[C@H](C(=O)NC[C@@H]1CN(C)CCO1)[NH+]1CCSCC1 ZINC000151850226 351936722 /nfs/dbraw/zinc/93/67/22/351936722.db2.gz VXHOHJSLGVMRII-VXGBXAGGSA-N 1 2 287.429 -0.130 10 0 CBAELO C[C@H](O)C(=O)N1CC[NH+](C[C@H](O)COC(C)(C)C)CC1 ZINC000153168887 351942603 /nfs/dbraw/zinc/94/26/03/351942603.db2.gz LYEFVCPIXAXJCN-RYUDHWBXSA-N 1 2 288.388 -0.313 10 0 CBAELO CC(=O)N1CC[C@H](NC(=O)NC[C@@H](C)[NH+]2CCOCC2)C1 ZINC000134781538 351908896 /nfs/dbraw/zinc/90/88/96/351908896.db2.gz NIJXOBLCAPWMDI-YPMHNXCESA-N 1 2 298.387 -0.373 10 0 CBAELO CC(=O)N1CC[C@@H](NC(=O)NC[C@@H](C)[NH+]2CCOCC2)C1 ZINC000134781495 351908995 /nfs/dbraw/zinc/90/89/95/351908995.db2.gz NIJXOBLCAPWMDI-DGCLKSJQSA-N 1 2 298.387 -0.373 10 0 CBAELO CCN1C[C@@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1=O ZINC000171287972 352010522 /nfs/dbraw/zinc/01/05/22/352010522.db2.gz FQDMORLVHKREFM-WDEREUQCSA-N 1 2 269.345 -0.698 10 0 CBAELO CCN1C[C@@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1=O ZINC000171287972 352010526 /nfs/dbraw/zinc/01/05/26/352010526.db2.gz FQDMORLVHKREFM-WDEREUQCSA-N 1 2 269.345 -0.698 10 0 CBAELO CCNC(=O)CCCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000170904727 352004857 /nfs/dbraw/zinc/00/48/57/352004857.db2.gz DJQACNRIJJYMSO-LLVKDONJSA-N 1 2 271.361 -0.260 10 0 CBAELO CCNC(=O)CCCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000170904727 352004860 /nfs/dbraw/zinc/00/48/60/352004860.db2.gz DJQACNRIJJYMSO-LLVKDONJSA-N 1 2 271.361 -0.260 10 0 CBAELO CCNS(=O)(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000174001720 352043653 /nfs/dbraw/zinc/04/36/53/352043653.db2.gz LOZIMYLOJDVHLP-JTQLQIEISA-N 1 2 263.363 -0.753 10 0 CBAELO CCOC(=O)C1(C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1 ZINC000174392216 352046693 /nfs/dbraw/zinc/04/66/93/352046693.db2.gz JXVACJXQEBDFGP-SNVBAGLBSA-N 1 2 270.329 -0.224 10 0 CBAELO CCOC(=O)C1(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1 ZINC000174392216 352046694 /nfs/dbraw/zinc/04/66/94/352046694.db2.gz JXVACJXQEBDFGP-SNVBAGLBSA-N 1 2 270.329 -0.224 10 0 CBAELO CC(=O)NC[C@@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1 ZINC000172238935 352023116 /nfs/dbraw/zinc/02/31/16/352023116.db2.gz BETLXRXFOXBSGC-QWHCGFSZSA-N 1 2 288.388 -0.001 10 0 CBAELO CC(=O)NC[C@@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1 ZINC000172238935 352023120 /nfs/dbraw/zinc/02/31/20/352023120.db2.gz BETLXRXFOXBSGC-QWHCGFSZSA-N 1 2 288.388 -0.001 10 0 CBAELO O=C(CN1CCCC1=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000172741842 352029820 /nfs/dbraw/zinc/02/98/20/352029820.db2.gz OPGOGNWRZSYNNL-GFCCVEGCSA-N 1 2 281.356 -0.458 10 0 CBAELO COCCOCCC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172752886 352030301 /nfs/dbraw/zinc/03/03/01/352030301.db2.gz MXLQIBJTTDJTEI-ZDUSSCGKSA-N 1 2 286.372 -0.027 10 0 CBAELO Cn1cccc(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)c1=O ZINC000173497213 352038130 /nfs/dbraw/zinc/03/81/30/352038130.db2.gz QFPFMXANJZJOPE-SNVBAGLBSA-N 1 2 280.328 -0.163 10 0 CBAELO Cn1cccc(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)c1=O ZINC000173497213 352038137 /nfs/dbraw/zinc/03/81/37/352038137.db2.gz QFPFMXANJZJOPE-SNVBAGLBSA-N 1 2 280.328 -0.163 10 0 CBAELO O=C(C[N@H+]1C[C@@H](O)C[C@@H]1CO)NCc1cccs1 ZINC000179181510 352088538 /nfs/dbraw/zinc/08/85/38/352088538.db2.gz MWXBALZEXYPVHN-ZJUUUORDSA-N 1 2 270.354 -0.208 10 0 CBAELO O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)NCc1cccs1 ZINC000179181510 352088540 /nfs/dbraw/zinc/08/85/40/352088540.db2.gz MWXBALZEXYPVHN-ZJUUUORDSA-N 1 2 270.354 -0.208 10 0 CBAELO O=S(=O)(CC[N@H+]1C[C@H](O)C[C@@H]1CO)c1ccccc1 ZINC000179171545 352088587 /nfs/dbraw/zinc/08/85/87/352088587.db2.gz CLVIEHMFTRPMJS-VXGBXAGGSA-N 1 2 285.365 -0.112 10 0 CBAELO O=S(=O)(CC[N@@H+]1C[C@H](O)C[C@@H]1CO)c1ccccc1 ZINC000179171545 352088589 /nfs/dbraw/zinc/08/85/89/352088589.db2.gz CLVIEHMFTRPMJS-VXGBXAGGSA-N 1 2 285.365 -0.112 10 0 CBAELO CC(C)(C)OCC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000181332926 352099264 /nfs/dbraw/zinc/09/92/64/352099264.db2.gz OKOHEVNPUPYFEC-NSHDSACASA-N 1 2 274.361 -0.389 10 0 CBAELO CC[C@H](O)C[NH+]1CCN(S(=O)(=O)[C@@H](C)COC)CC1 ZINC000182404621 352104131 /nfs/dbraw/zinc/10/41/31/352104131.db2.gz CSPUGEYUPSDITG-RYUDHWBXSA-N 1 2 294.417 -0.260 10 0 CBAELO CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000183071941 352107240 /nfs/dbraw/zinc/10/72/40/352107240.db2.gz KIOBQZURRNYSIC-OLZOCXBDSA-N 1 2 285.388 -0.016 10 0 CBAELO CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000183071941 352107242 /nfs/dbraw/zinc/10/72/42/352107242.db2.gz KIOBQZURRNYSIC-OLZOCXBDSA-N 1 2 285.388 -0.016 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)CCCCc2c[nH]nn2)C1 ZINC000184718778 352112900 /nfs/dbraw/zinc/11/29/00/352112900.db2.gz DUJACDFCZCIRFE-LBPRGKRZSA-N 1 2 281.360 -0.036 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)CCCCc2c[nH]nn2)C1 ZINC000184718778 352112902 /nfs/dbraw/zinc/11/29/02/352112902.db2.gz DUJACDFCZCIRFE-LBPRGKRZSA-N 1 2 281.360 -0.036 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)CCCCc2cn[nH]n2)C1 ZINC000184718778 352112904 /nfs/dbraw/zinc/11/29/04/352112904.db2.gz DUJACDFCZCIRFE-LBPRGKRZSA-N 1 2 281.360 -0.036 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)CCCCc2cn[nH]n2)C1 ZINC000184718778 352112906 /nfs/dbraw/zinc/11/29/06/352112906.db2.gz DUJACDFCZCIRFE-LBPRGKRZSA-N 1 2 281.360 -0.036 10 0 CBAELO COCC(=O)NC1C[NH+](C[C@@H](O)COC(C)C)C1 ZINC000185091231 352115216 /nfs/dbraw/zinc/11/52/16/352115216.db2.gz POVSPPFCPJIKDW-LLVKDONJSA-N 1 2 260.334 -0.781 10 0 CBAELO CCc1cc(=O)[nH]c(C[N@@H+]2C[C@@H](O)C[C@@H]2CO)n1 ZINC000185168533 352116056 /nfs/dbraw/zinc/11/60/56/352116056.db2.gz QLDJZHDSUCKIAF-ZJUUUORDSA-N 1 2 253.302 -0.328 10 0 CBAELO CCc1cc(=O)[nH]c(C[N@H+]2C[C@@H](O)C[C@@H]2CO)n1 ZINC000185168533 352116058 /nfs/dbraw/zinc/11/60/58/352116058.db2.gz QLDJZHDSUCKIAF-ZJUUUORDSA-N 1 2 253.302 -0.328 10 0 CBAELO COCCn1ccc(C(=O)NC[C@@H](C)[NH+]2CCOCC2)n1 ZINC000189004873 352163429 /nfs/dbraw/zinc/16/34/29/352163429.db2.gz LXUDGBGHWBTVPD-GFCCVEGCSA-N 1 2 296.371 -0.020 10 0 CBAELO CCS(=O)(=O)NCCC[N@@H+]1CCCNC(=O)[C@H]1C ZINC000189271792 352165979 /nfs/dbraw/zinc/16/59/79/352165979.db2.gz MGADJMWOZINZAV-SNVBAGLBSA-N 1 2 277.390 -0.474 10 0 CBAELO CCS(=O)(=O)NCCC[N@H+]1CCCNC(=O)[C@H]1C ZINC000189271792 352165982 /nfs/dbraw/zinc/16/59/82/352165982.db2.gz MGADJMWOZINZAV-SNVBAGLBSA-N 1 2 277.390 -0.474 10 0 CBAELO C[C@@H]1C(=O)NCCC[N@H+]1CC(=O)N(C)Cc1cnn(C)c1 ZINC000189338675 352167575 /nfs/dbraw/zinc/16/75/75/352167575.db2.gz WAPDNGRBRDYQSJ-LLVKDONJSA-N 1 2 293.371 -0.411 10 0 CBAELO C[C@@H]1C(=O)NCCC[N@@H+]1CC(=O)N(C)Cc1cnn(C)c1 ZINC000189338675 352167579 /nfs/dbraw/zinc/16/75/79/352167579.db2.gz WAPDNGRBRDYQSJ-LLVKDONJSA-N 1 2 293.371 -0.411 10 0 CBAELO CCN1CN(C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1=O ZINC000189867466 352175228 /nfs/dbraw/zinc/17/52/28/352175228.db2.gz PNGNMIKVAHWBBL-SNVBAGLBSA-N 1 2 270.333 -0.852 10 0 CBAELO CCN1CN(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1=O ZINC000189867466 352175232 /nfs/dbraw/zinc/17/52/32/352175232.db2.gz PNGNMIKVAHWBBL-SNVBAGLBSA-N 1 2 270.333 -0.852 10 0 CBAELO C[C@H](NC[C@H]1C[N@H+](C)CCO1)c1nnnn1C1CC1 ZINC000190575786 352182680 /nfs/dbraw/zinc/18/26/80/352182680.db2.gz ROOFOOUFUGXCQN-ONGXEEELSA-N 1 2 266.349 -0.011 10 0 CBAELO C[C@H](NC[C@H]1C[N@@H+](C)CCO1)c1nnnn1C1CC1 ZINC000190575786 352182681 /nfs/dbraw/zinc/18/26/81/352182681.db2.gz ROOFOOUFUGXCQN-ONGXEEELSA-N 1 2 266.349 -0.011 10 0 CBAELO 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173015570 /nfs/dbraw/zinc/01/55/70/173015570.db2.gz AGRVFHBXZPVUCM-SECBINFHSA-N 1 2 254.311 -0.020 10 0 CBAELO Cc1nccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)n1 ZINC000038037856 174038838 /nfs/dbraw/zinc/03/88/38/174038838.db2.gz WMOWIAYETBWBRR-ZJUUUORDSA-N 1 2 257.315 -0.967 10 0 CBAELO Cc1ncc(N)cc1C(=O)N1CC[NH+](CCO)CC1 ZINC000038095127 174108873 /nfs/dbraw/zinc/10/88/73/174108873.db2.gz WRGVFZWJWNDHPH-UHFFFAOYSA-N 1 2 264.329 -0.278 10 0 CBAELO CC(C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000040487025 174289685 /nfs/dbraw/zinc/28/96/85/174289685.db2.gz BNQVUHQWZGTIBX-DTWKUNHWSA-N 1 2 254.290 -0.495 10 0 endogenous,in-man CBAELO CC(C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000040487025 174289686 /nfs/dbraw/zinc/28/96/86/174289686.db2.gz BNQVUHQWZGTIBX-DTWKUNHWSA-N 1 2 254.290 -0.495 10 0 endogenous,in-man CBAELO C[NH2+]C[C@@H]1CCN(C(=O)c2cc(O)[nH]c(=O)c2)C1 ZINC000071143790 176041129 /nfs/dbraw/zinc/04/11/29/176041129.db2.gz CPKHIILGSRCMCD-QMMMGPOBSA-N 1 2 251.286 -0.238 10 0 CBAELO C[NH2+]C[C@@H]1CC[N@H+](CC(=O)NCCCC(=O)[O-])C1 ZINC000071146231 176042380 /nfs/dbraw/zinc/04/23/80/176042380.db2.gz SAMHLYHFBIAMAD-JTQLQIEISA-N 1 2 257.334 -0.491 10 0 CBAELO C[NH2+]C[C@@H]1CC[N@@H+](CC(=O)NCCCC(=O)[O-])C1 ZINC000071146231 176042381 /nfs/dbraw/zinc/04/23/81/176042381.db2.gz SAMHLYHFBIAMAD-JTQLQIEISA-N 1 2 257.334 -0.491 10 0 CBAELO Cn1cc[nH+]c1CNS(=O)(=O)c1ccnc(N)c1 ZINC000071274907 176106163 /nfs/dbraw/zinc/10/61/63/176106163.db2.gz YTBYAPCXOZPUBX-UHFFFAOYSA-N 1 2 267.314 -0.124 10 0 CBAELO Cn1ccnc1CNS(=O)(=O)c1ccc(NN)[nH+]c1 ZINC000071276404 176107193 /nfs/dbraw/zinc/10/71/93/176107193.db2.gz KUOXCQUHWBAPAG-UHFFFAOYSA-N 1 2 282.329 -0.421 10 0 CBAELO CN(C[C@H]1C[N@H+](C)CCO1)C(=O)[C@@H]1CCC(=O)N1 ZINC000074884934 544424541 /nfs/dbraw/zinc/42/45/41/544424541.db2.gz IMMOZJMCWUHZPY-ZJUUUORDSA-N 1 2 255.318 -0.946 10 0 CBAELO CN(C[C@H]1C[N@@H+](C)CCO1)C(=O)[C@@H]1CCC(=O)N1 ZINC000074884934 544424545 /nfs/dbraw/zinc/42/45/45/544424545.db2.gz IMMOZJMCWUHZPY-ZJUUUORDSA-N 1 2 255.318 -0.946 10 0 CBAELO C[C@H](CNC(=O)NCCCn1ccnn1)[NH+]1CCOCC1 ZINC000182173246 544483063 /nfs/dbraw/zinc/48/30/63/544483063.db2.gz GKWVPPIQSLRWHI-GFCCVEGCSA-N 1 2 296.375 -0.312 10 0 CBAELO COC[C@H](C)OC[C@H](O)C[N@@H+]1CCOC[C@@H]1CO ZINC000234821077 544504056 /nfs/dbraw/zinc/50/40/56/544504056.db2.gz BYPWVEOHKRNJQT-SDDRHHMPSA-N 1 2 263.334 -0.908 10 0 CBAELO COC[C@H](C)OC[C@H](O)C[N@H+]1CCOC[C@@H]1CO ZINC000234821077 544504057 /nfs/dbraw/zinc/50/40/57/544504057.db2.gz BYPWVEOHKRNJQT-SDDRHHMPSA-N 1 2 263.334 -0.908 10 0 CBAELO CC(=O)N[C@H]1CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000662852856 419748655 /nfs/dbraw/zinc/74/86/55/419748655.db2.gz IMZCCUFTNLRADV-DTWKUNHWSA-N 1 2 261.272 -0.279 10 0 CBAELO CC(=O)N[C@@H]1CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000662852858 419748993 /nfs/dbraw/zinc/74/89/93/419748993.db2.gz IMZCCUFTNLRADV-RKDXNWHRSA-N 1 2 261.272 -0.279 10 0 CBAELO COc1c(N)nc[nH+]c1N[C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000664270704 419896195 /nfs/dbraw/zinc/89/61/95/419896195.db2.gz HTLNVIDWDMHSKC-RQJHMYQMSA-N 1 2 288.329 -0.709 10 0 CBAELO CCS(=O)(=O)NCC[N@@H+]1C[C@H](F)C[C@@H]1CO ZINC000364622772 420044831 /nfs/dbraw/zinc/04/48/31/420044831.db2.gz LVRDOKJJOGVKFM-RKDXNWHRSA-N 1 2 254.327 -0.670 10 0 CBAELO CCS(=O)(=O)NCC[N@H+]1C[C@H](F)C[C@@H]1CO ZINC000364622772 420044835 /nfs/dbraw/zinc/04/48/35/420044835.db2.gz LVRDOKJJOGVKFM-RKDXNWHRSA-N 1 2 254.327 -0.670 10 0 CBAELO CC(C)(C)C(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000675056778 544924186 /nfs/dbraw/zinc/92/41/86/544924186.db2.gz PKJPUEKTOQAJJL-BDAKNGLRSA-N 1 2 260.359 -0.370 10 0 CBAELO C[C@H](CNC(=O)N[C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000179046561 230183313 /nfs/dbraw/zinc/18/33/13/230183313.db2.gz HEVFXHNNXUHLFM-GHMZBOCLSA-N 1 2 257.334 -0.205 10 0 CBAELO CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)[nH+]c1 ZINC000584617718 420476186 /nfs/dbraw/zinc/47/61/86/420476186.db2.gz HYYLLMLXTZEREY-UHFFFAOYSA-N 1 2 260.257 -0.001 10 0 CBAELO Nc1ccc([C@@H]2CN(S(N)(=O)=O)CCO2)c[nH+]1 ZINC000616645084 420497369 /nfs/dbraw/zinc/49/73/69/420497369.db2.gz XWDCWXKFUQZJMO-QMMMGPOBSA-N 1 2 258.303 -0.759 10 0 CBAELO CS(=O)(=O)N1CCO[C@@H](c2ccc(N)[nH+]c2)C1 ZINC000616645672 420497438 /nfs/dbraw/zinc/49/74/38/420497438.db2.gz LFTSHXXFCGLFMY-SECBINFHSA-N 1 2 257.315 -0.003 10 0 CBAELO O=C(NCCCn1ccnn1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000518180173 260350711 /nfs/dbraw/zinc/35/07/11/260350711.db2.gz LDMNAXYPEDYSNO-MRVPVSSYSA-N 1 2 259.260 -0.218 10 0 CBAELO CC[NH2+][C@@H](CCn1cc(S(C)(=O)=O)cn1)C(=O)OC ZINC000725242048 545082903 /nfs/dbraw/zinc/08/29/03/545082903.db2.gz BXMJTRXSSXNNRO-JTQLQIEISA-N 1 2 289.357 -0.172 10 0 CBAELO NC(C(=O)Nc1ccnn1C1C[NH2+]C1)C(F)(F)F ZINC000725260144 545083566 /nfs/dbraw/zinc/08/35/66/545083566.db2.gz OBCCXALDFSQXNY-ZETCQYMHSA-N 1 2 263.223 -0.145 10 0 CBAELO CS(=O)(=O)c1cccc(S(C)(=O)=O)c1C[NH3+] ZINC000536954271 330382856 /nfs/dbraw/zinc/38/28/56/330382856.db2.gz KDCAUYRDOJZSTN-UHFFFAOYSA-N 1 2 263.340 -0.048 10 0 CBAELO CN[C@H](CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1)C(=O)OC ZINC000062452039 522457889 /nfs/dbraw/zinc/45/78/89/522457889.db2.gz DMMOSZADFCPWHC-NXEZZACHSA-N 1 2 278.374 -0.744 10 0 CBAELO CN[C@H](CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1)C(=O)OC ZINC000062452039 522457895 /nfs/dbraw/zinc/45/78/95/522457895.db2.gz DMMOSZADFCPWHC-NXEZZACHSA-N 1 2 278.374 -0.744 10 0 CBAELO C[C@@H](CNC(=O)N[C@H]1CCOC1)[NH+]1CCOCC1 ZINC000179046569 533989892 /nfs/dbraw/zinc/98/98/92/533989892.db2.gz HEVFXHNNXUHLFM-QWRGUYRKSA-N 1 2 257.334 -0.205 10 0 CBAELO CCCn1c(SC[C@H]([NH3+])C(=O)OC)n[nH]c1=O ZINC000061607953 521634665 /nfs/dbraw/zinc/63/46/65/521634665.db2.gz DAMBEJXAZLGBPZ-LURJTMIESA-N 1 2 260.319 -0.426 10 0 CBAELO CS(=O)(=O)NCCNc1cc[nH+]c(C(N)=S)c1 ZINC000061812589 525195347 /nfs/dbraw/zinc/19/53/47/525195347.db2.gz RBACXVQYZLTLRM-UHFFFAOYSA-N 1 2 274.371 -0.323 10 0 CBAELO Cc1[nH]nc(N)c1C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000049503146 526526106 /nfs/dbraw/zinc/52/61/06/526526106.db2.gz LVQSQAZKSCSKCX-MRVPVSSYSA-N 1 2 267.333 -0.249 10 0 CBAELO CSCC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000033963311 571747536 /nfs/dbraw/zinc/74/75/36/571747536.db2.gz AYIZHKDZYOSOGY-RKDXNWHRSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO CSCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000033963312 571747892 /nfs/dbraw/zinc/74/78/92/571747892.db2.gz AYIZHKDZYOSOGY-DTWKUNHWSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO CCS(=O)(=O)CCN1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000118398067 582117155 /nfs/dbraw/zinc/11/71/55/582117155.db2.gz FJKGLRLSGYJZEV-VXGBXAGGSA-N 1 2 278.418 -0.192 10 0 CBAELO CCS(=O)(=O)CCN1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000118398067 582117156 /nfs/dbraw/zinc/11/71/56/582117156.db2.gz FJKGLRLSGYJZEV-VXGBXAGGSA-N 1 2 278.418 -0.192 10 0 CBAELO NC(=O)[C@H]1CCN1c1nc[nH+]c(N)c1Br ZINC000757155318 582305145 /nfs/dbraw/zinc/30/51/45/582305145.db2.gz GDVLVGYWSAATCB-SCSAIBSYSA-N 1 2 272.106 -0.115 10 0 CBAELO NC(=O)[C@@H]1CCN1c1nc(N)[nH+]cc1Br ZINC000757161438 582305179 /nfs/dbraw/zinc/30/51/79/582305179.db2.gz SONYGPKTQLIGBO-YFKPBYRVSA-N 1 2 272.106 -0.115 10 0 CBAELO CO[C@@H]1C[C@@H](c2ncc[nH]2)[N@H+](C[C@@H](O)[C@H](C)O)C1 ZINC000930784530 659340520 /nfs/dbraw/zinc/34/05/20/659340520.db2.gz FNHSLZLRLDJXID-ZRUFSTJUSA-N 1 2 255.318 -0.087 10 0 CBAELO CO[C@@H]1C[C@@H](c2ncc[nH]2)[N@@H+](C[C@@H](O)[C@H](C)O)C1 ZINC000930784530 659340526 /nfs/dbraw/zinc/34/05/26/659340526.db2.gz FNHSLZLRLDJXID-ZRUFSTJUSA-N 1 2 255.318 -0.087 10 0 CBAELO C[C@H]([NH2+][C@@H]1CS(=O)(=O)C[C@H]1O)c1ccccn1 ZINC000083477124 656050727 /nfs/dbraw/zinc/05/07/27/656050727.db2.gz KSOBCYRWEOFHAI-JMJZKYOTSA-N 1 2 256.327 -0.110 10 0 CBAELO CC[N@H+](CCS(C)(=O)=O)C[C@H](O)CN1CCCC1=O ZINC000154430535 656073113 /nfs/dbraw/zinc/07/31/13/656073113.db2.gz VYAXPXGPWNWPCS-NSHDSACASA-N 1 2 292.401 -0.664 10 0 CBAELO CC[N@@H+](CCS(C)(=O)=O)C[C@H](O)CN1CCCC1=O ZINC000154430535 656073115 /nfs/dbraw/zinc/07/31/15/656073115.db2.gz VYAXPXGPWNWPCS-NSHDSACASA-N 1 2 292.401 -0.664 10 0 CBAELO CCC[C@H](C(=O)NCCS(C)(=O)=O)[NH+](C)C ZINC000161704418 656078922 /nfs/dbraw/zinc/07/89/22/656078922.db2.gz NZTOUBFHYVAGCM-SECBINFHSA-N 1 2 250.364 -0.123 10 0 CBAELO COC(=O)c1cn(CN2CC[C@@H]([NH+]3CCOCC3)C2)nn1 ZINC000172960834 656085104 /nfs/dbraw/zinc/08/51/04/656085104.db2.gz JJVSOZSHUMXIJZ-LLVKDONJSA-N 1 2 295.343 -0.571 10 0 CBAELO CC(=O)N[C@@H]1CCC[N@@H+](CN2CC(=O)N(C)C2=O)C1 ZINC000182269571 656092780 /nfs/dbraw/zinc/09/27/80/656092780.db2.gz ZWSUVGSUQLMFGI-SNVBAGLBSA-N 1 2 268.317 -0.562 10 0 CBAELO CC(=O)N[C@@H]1CCC[N@H+](CN2CC(=O)N(C)C2=O)C1 ZINC000182269571 656092783 /nfs/dbraw/zinc/09/27/83/656092783.db2.gz ZWSUVGSUQLMFGI-SNVBAGLBSA-N 1 2 268.317 -0.562 10 0 CBAELO OCc1cnc(N2CC[C@H]([NH+]3CCOCC3)C2)cn1 ZINC000230081801 656111569 /nfs/dbraw/zinc/11/15/69/656111569.db2.gz XLHSVUQKUZRYAK-LBPRGKRZSA-N 1 2 264.329 -0.120 10 0 CBAELO CC(C)(C[NH2+]Cc1ncccn1)NS(C)(=O)=O ZINC000104415542 185993744 /nfs/dbraw/zinc/99/37/44/185993744.db2.gz LNDBSGWEFUSMME-UHFFFAOYSA-N 1 2 258.347 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ZINC000128104035 282703625 /nfs/dbraw/zinc/70/36/25/282703625.db2.gz JOBQOOPWEKUQDN-NSHDSACASA-N 1 2 260.334 -0.778 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNc2ncc(S(N)(=O)=O)s2)C1 ZINC000108945765 186237486 /nfs/dbraw/zinc/23/74/86/186237486.db2.gz XIMWZZZPDAAONX-ZETCQYMHSA-N 1 2 292.386 -0.467 10 0 CBAELO C[N@H+]1CCO[C@@H](CNc2ncc(S(N)(=O)=O)s2)C1 ZINC000108945765 186237488 /nfs/dbraw/zinc/23/74/88/186237488.db2.gz XIMWZZZPDAAONX-ZETCQYMHSA-N 1 2 292.386 -0.467 10 0 CBAELO O=c1cccccc1N1CC[NH+](C[C@H](O)CO)CC1 ZINC000027993007 351369351 /nfs/dbraw/zinc/36/93/51/351369351.db2.gz CYIKHSVQHDFERB-LBPRGKRZSA-N 1 2 264.325 -0.478 10 0 CBAELO Cc1nnc(CN2CC[NH+](CC(=O)NC3CC3)CC2)n1C ZINC000051908000 351514641 /nfs/dbraw/zinc/51/46/41/351514641.db2.gz LCJDRGFGBQFYHO-UHFFFAOYSA-N 1 2 292.387 -0.480 10 0 CBAELO CCCNC(=O)CNC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000048066778 351468358 /nfs/dbraw/zinc/46/83/58/351468358.db2.gz UNEDJNHFJFGRNM-NSHDSACASA-N 1 2 286.376 -0.468 10 0 CBAELO CNC(=O)C1(C(=O)NC[C@@H](C)[NH+]2CCOCC2)CC1 ZINC000068396266 351617602 /nfs/dbraw/zinc/61/76/02/351617602.db2.gz FOYKCTJMDDOSKM-SNVBAGLBSA-N 1 2 269.345 -0.651 10 0 CBAELO Cc1noc(C)c1S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000074773754 351663665 /nfs/dbraw/zinc/66/36/65/351663665.db2.gz DDQFPDRPKPPQID-SNVBAGLBSA-N 1 2 289.357 -0.100 10 0 CBAELO Cc1noc(C)c1S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000074773754 351663668 /nfs/dbraw/zinc/66/36/68/351663668.db2.gz DDQFPDRPKPPQID-SNVBAGLBSA-N 1 2 289.357 -0.100 10 0 CBAELO COCc1nc(C)cc(N2CC[NH+]([C@H](C)C(N)=O)CC2)n1 ZINC000085704700 351719811 /nfs/dbraw/zinc/71/98/11/351719811.db2.gz DASWLBJWFANMES-LLVKDONJSA-N 1 2 293.371 -0.073 10 0 CBAELO CN(CC(=O)NC(C)(C)C)C(=O)[C@H]1COCC[NH2+]1 ZINC000088370455 351724237 /nfs/dbraw/zinc/72/42/37/351724237.db2.gz WVCOOQIZMAGYGV-SECBINFHSA-N 1 2 257.334 -0.652 10 0 CBAELO CCOCCCC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000122570782 187038963 /nfs/dbraw/zinc/03/89/63/187038963.db2.gz HTRHBTDXKZPDCE-GFCCVEGCSA-N 1 2 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/nfs/dbraw/zinc/66/68/79/419666879.db2.gz JLCKGNJQNGUUHO-QMMMGPOBSA-N 1 2 259.260 -0.089 10 0 CBAELO CN(Cc1cn(C)nn1)C(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000662689173 419686793 /nfs/dbraw/zinc/68/67/93/419686793.db2.gz RKZJDCODFCTJKW-MRVPVSSYSA-N 1 2 259.260 -0.229 10 0 CBAELO CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2CC(F)(F)C[NH2+]2)C1 ZINC000662852843 419746653 /nfs/dbraw/zinc/74/66/53/419746653.db2.gz IMZCCUFTNLRADV-BDAKNGLRSA-N 1 2 261.272 -0.279 10 0 CBAELO CO[C@H]1CS(=O)(=O)C[C@H]1Nc1nc[nH+]c(N)c1Cl ZINC000664268197 419894064 /nfs/dbraw/zinc/89/40/64/419894064.db2.gz HTKLVDYYKPWFJC-RITPCOANSA-N 1 2 292.748 -0.064 10 0 CBAELO CCc1nnc(C[N@@H+]2CCC[C@](O)(C(N)=O)C2)s1 ZINC000671556094 544822988 /nfs/dbraw/zinc/82/29/88/544822988.db2.gz AMBOEYRTWIYDLB-LLVKDONJSA-N 1 2 270.358 -0.087 10 0 CBAELO CCc1nnc(C[N@H+]2CCC[C@](O)(C(N)=O)C2)s1 ZINC000671556094 544822994 /nfs/dbraw/zinc/82/29/94/544822994.db2.gz AMBOEYRTWIYDLB-LLVKDONJSA-N 1 2 270.358 -0.087 10 0 CBAELO CCc1nnc(C[N@@H+]2CCC[C@@](O)(C(N)=O)C2)s1 ZINC000671556095 544823155 /nfs/dbraw/zinc/82/31/55/544823155.db2.gz AMBOEYRTWIYDLB-NSHDSACASA-N 1 2 270.358 -0.087 10 0 CBAELO CCc1nnc(C[N@H+]2CCC[C@@](O)(C(N)=O)C2)s1 ZINC000671556095 544823158 /nfs/dbraw/zinc/82/31/58/544823158.db2.gz AMBOEYRTWIYDLB-NSHDSACASA-N 1 2 270.358 -0.087 10 0 CBAELO Nc1cc([C@@H]2CN(S(N)(=O)=O)CCO2)cc[nH+]1 ZINC000616644204 420497420 /nfs/dbraw/zinc/49/74/20/420497420.db2.gz JTGFZIWBCZGQLL-QMMMGPOBSA-N 1 2 258.303 -0.759 10 0 CBAELO CS(=O)(=O)N1CCO[C@H](c2ccc(N)[nH+]c2)C1 ZINC000616643966 420497511 /nfs/dbraw/zinc/49/75/11/420497511.db2.gz LFTSHXXFCGLFMY-VIFPVBQESA-N 1 2 257.315 -0.003 10 0 CBAELO Cn1nnc(C[NH2+]C[C@H](O)COCc2ccco2)n1 ZINC000398063804 269588037 /nfs/dbraw/zinc/58/80/37/269588037.db2.gz HBQOHEPNGIBSES-VIFPVBQESA-N 1 2 267.289 -0.530 10 0 CBAELO CS(=O)(=O)c1cnn(-c2cccnc2C(=[NH2+])NO)c1 ZINC000725252447 545083149 /nfs/dbraw/zinc/08/31/49/545083149.db2.gz SWAOSHZANVEKDM-UHFFFAOYSA-N 1 2 281.297 -0.025 10 0 CBAELO O=C(Nc1ccc(-n2cncn2)nc1)[C@@H]1COCC[NH2+]1 ZINC000088358575 280013443 /nfs/dbraw/zinc/01/34/43/280013443.db2.gz IQSBJTJYQUIIKD-JTQLQIEISA-N 1 2 274.284 -0.411 10 0 CBAELO CNC(=O)C1(C(=O)N2C[C@@H](C)[C@@H]([NH+]3CCOCC3)C2)CC1 ZINC000173866939 290351180 /nfs/dbraw/zinc/35/11/80/290351180.db2.gz LCXIAGSOSARPQV-NEPJUHHUSA-N 1 2 295.383 -0.308 10 0 CBAELO C[C@H]1CN(C(=O)[C@@H]2CC(F)(F)C[NH2+]2)CCS1(=O)=O ZINC000263213618 300162283 /nfs/dbraw/zinc/16/22/83/300162283.db2.gz KOBSLVUVOACZON-YUMQZZPRSA-N 1 2 282.312 -0.371 10 0 CBAELO CCC[NH2+][C@@H](CCN1CCS(=O)CC1)C(=O)OC ZINC000062460836 520002396 /nfs/dbraw/zinc/00/23/96/520002396.db2.gz FMNHSIVIFPVMBE-NSHDSACASA-N 1 2 276.402 -0.018 10 0 CBAELO NC(=S)c1cc(NCCCS(N)(=O)=O)cc[nH+]1 ZINC000061813224 527116178 /nfs/dbraw/zinc/11/61/78/527116178.db2.gz FKXOWFFERSOYON-UHFFFAOYSA-N 1 2 274.371 -0.194 10 0 CBAELO O=S(=O)(CCN1CC[NH2+]CC1)Nc1nccs1 ZINC000049631870 527174650 /nfs/dbraw/zinc/17/46/50/527174650.db2.gz NKPLOOSYWWGSGB-UHFFFAOYSA-N 1 2 276.387 -0.210 10 0 CBAELO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027836 574415149 /nfs/dbraw/zinc/41/51/49/574415149.db2.gz QNBYCZTZNOVDMI-FXBDTBDDSA-N 1 2 268.317 -0.105 10 0 endogenous,in-vitro CBAELO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000050027836 574415150 /nfs/dbraw/zinc/41/51/50/574415150.db2.gz QNBYCZTZNOVDMI-FXBDTBDDSA-N 1 2 268.317 -0.105 10 0 endogenous,in-vitro CBAELO Cn1cc([C@@H]2CC[N@H+](Cn3ncn(C)c3=O)C2)cn1 ZINC000132804305 582124258 /nfs/dbraw/zinc/12/42/58/582124258.db2.gz FTTZYYIRUOWPSD-SNVBAGLBSA-N 1 2 262.317 -0.238 10 0 CBAELO Cn1cc([C@@H]2CC[N@@H+](Cn3ncn(C)c3=O)C2)cn1 ZINC000132804305 582124259 /nfs/dbraw/zinc/12/42/59/582124259.db2.gz FTTZYYIRUOWPSD-SNVBAGLBSA-N 1 2 262.317 -0.238 10 0 CBAELO NC(=O)C[C@H]([NH3+])c1nc(N2CCCC[C@H]2CO)no1 ZINC000757122079 582305000 /nfs/dbraw/zinc/30/50/00/582305000.db2.gz UPHWAXDVXKHZIB-YUMQZZPRSA-N 1 2 269.305 -0.704 10 0 CBAELO Cn1cccc1C[NH+]1CCN([C@]2(C(N)=O)CCOC2)CC1 ZINC000886026661 584430545 /nfs/dbraw/zinc/43/05/45/584430545.db2.gz CMZRJXVSLHFSPW-OAHLLOKOSA-N 1 2 292.383 -0.213 10 0 CBAELO O=C(NC[C@H](O)C[NH+]1CCOCC1)Nc1ccns1 ZINC000889113401 584516812 /nfs/dbraw/zinc/51/68/12/584516812.db2.gz PFHNMIHQRICFJC-VIFPVBQESA-N 1 2 286.357 -0.042 10 0 CBAELO C[C@H](CN1CCOCC1)[NH2+]CCn1[nH]c(=O)ccc1=O ZINC000067966015 656036822 /nfs/dbraw/zinc/03/68/22/656036822.db2.gz NEYGNYFCOYILRQ-LLVKDONJSA-N 1 2 282.344 -0.741 10 0 CBAELO O=C(CNC(=O)[C@@H]1COCC[NH2+]1)NCc1ccccc1 ZINC000088371219 656053195 /nfs/dbraw/zinc/05/31/95/656053195.db2.gz WWPCUHUUQMDORU-LBPRGKRZSA-N 1 2 277.324 -0.593 10 0 CBAELO Cc1ccccc1OC1CN(C(=O)[C@@H]2C[NH2+]CC(=O)N2)C1 ZINC000095387670 656063556 /nfs/dbraw/zinc/06/35/56/656063556.db2.gz ZEPDWSOVYPWCJI-LBPRGKRZSA-N 1 2 289.335 -0.327 10 0 CBAELO O=C(CN1CC[NH2+]CC1=O)N[C@@H]1COc2ccccc21 ZINC000154017372 656072463 /nfs/dbraw/zinc/07/24/63/656072463.db2.gz OMZUEPOFKAGPGA-LLVKDONJSA-N 1 2 275.308 -0.332 10 0 CBAELO C[C@H](CNC(=O)NCCc1ccnn1C)[NH+]1CCOCC1 ZINC000186486101 656095325 /nfs/dbraw/zinc/09/53/25/656095325.db2.gz IMGPNARLTKVLDZ-GFCCVEGCSA-N 1 2 295.387 -0.018 10 0 CBAELO Nc1ncc(S(=O)(=O)N2CC[N@@H+]3CCCC[C@H]3C2)cn1 ZINC000250823831 656122126 /nfs/dbraw/zinc/12/21/26/656122126.db2.gz ZSCXUEBJFPOPKC-JTQLQIEISA-N 1 2 297.384 -0.082 10 0 CBAELO Nc1ncc(S(=O)(=O)N2CC[N@H+]3CCCC[C@H]3C2)cn1 ZINC000250823831 656122130 /nfs/dbraw/zinc/12/21/30/656122130.db2.gz ZSCXUEBJFPOPKC-JTQLQIEISA-N 1 2 297.384 -0.082 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)N2CCO[C@@H](C(F)F)C2)C1 ZINC000253355794 656123836 /nfs/dbraw/zinc/12/38/36/656123836.db2.gz URYCJENQOUDJSX-VHSXEESVSA-N 1 2 293.314 -0.008 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)N2CCO[C@@H](C(F)F)C2)C1 ZINC000253355794 656123837 /nfs/dbraw/zinc/12/38/37/656123837.db2.gz URYCJENQOUDJSX-VHSXEESVSA-N 1 2 293.314 -0.008 10 0 CBAELO CN(C)C(=O)OCCNC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000713138305 656211614 /nfs/dbraw/zinc/21/16/14/656211614.db2.gz MKAUZWQPXDCOBP-ZETCQYMHSA-N 1 2 265.260 -0.202 10 0 CBAELO CO[C@H]1C[C@@H](C(=O)N[C@@H]2C(=O)NCC2(C)C)[N@H+](C)C1 ZINC000912641380 657305010 /nfs/dbraw/zinc/30/50/10/657305010.db2.gz QQTCCNJIELOQKX-LPEHRKFASA-N 1 2 269.345 -0.654 10 0 CBAELO CO[C@H]1C[C@@H](C(=O)N[C@@H]2C(=O)NCC2(C)C)[N@@H+](C)C1 ZINC000912641380 657305012 /nfs/dbraw/zinc/30/50/12/657305012.db2.gz QQTCCNJIELOQKX-LPEHRKFASA-N 1 2 269.345 -0.654 10 0 CBAELO C[N@@H+]1CCN(C(=O)[C@@H]2CCc3n[nH]nc3C2)[C@@H](CO)C1 ZINC000912739117 657327705 /nfs/dbraw/zinc/32/77/05/657327705.db2.gz QMOKNWHOOXRKFZ-NXEZZACHSA-N 1 2 279.344 -0.956 10 0 CBAELO C[N@H+]1CCN(C(=O)[C@@H]2CCc3n[nH]nc3C2)[C@@H](CO)C1 ZINC000912739117 657327714 /nfs/dbraw/zinc/32/77/14/657327714.db2.gz QMOKNWHOOXRKFZ-NXEZZACHSA-N 1 2 279.344 -0.956 10 0 CBAELO NC(=[NH2+])Nc1ccc(C[C@@H]([NH3+])[P@@](=O)([O-])O)cc1 ZINC000096927710 185131700 /nfs/dbraw/zinc/13/17/00/185131700.db2.gz JYQFCCAAGCXLIQ-QMMMGPOBSA-N 1 2 258.218 -0.003 10 0 CBAELO NC(=[NH2+])Nc1ccc(C[C@@H]([NH3+])[P@](=O)([O-])O)cc1 ZINC000096927710 185131701 /nfs/dbraw/zinc/13/17/01/185131701.db2.gz JYQFCCAAGCXLIQ-QMMMGPOBSA-N 1 2 258.218 -0.003 10 0 CBAELO CSCC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050026989 571765719 /nfs/dbraw/zinc/76/57/19/571765719.db2.gz MWAYJIAKVUBKKP-DTWKUNHWSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO CSCC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000050026989 571765723 /nfs/dbraw/zinc/76/57/23/571765723.db2.gz MWAYJIAKVUBKKP-DTWKUNHWSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO COC(=O)C1(C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000126460742 187240978 /nfs/dbraw/zinc/24/09/78/187240978.db2.gz BABSFKPSMPEJAB-VIFPVBQESA-N 1 2 256.302 -0.614 10 0 CBAELO COC(=O)C1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000126460742 187240979 /nfs/dbraw/zinc/24/09/79/187240979.db2.gz BABSFKPSMPEJAB-VIFPVBQESA-N 1 2 256.302 -0.614 10 0 CBAELO CNS(=O)(=O)c1cccc(NC(=O)[C@@H]2COCC[NH2+]2)c1 ZINC000088358535 530035450 /nfs/dbraw/zinc/03/54/50/530035450.db2.gz XPSVKHWGKWRWTM-NSHDSACASA-N 1 2 299.352 -0.478 10 0 CBAELO COC(=O)C[C@H](C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000128259596 187359943 /nfs/dbraw/zinc/35/99/43/187359943.db2.gz COBPLCSMKZBPRH-VHSXEESVSA-N 1 2 258.318 -0.368 10 0 CBAELO COC(=O)C[C@H](C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000128259596 187359944 /nfs/dbraw/zinc/35/99/44/187359944.db2.gz COBPLCSMKZBPRH-VHSXEESVSA-N 1 2 258.318 -0.368 10 0 CBAELO Cc1nn(C)c(C)c1OCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000128259112 187360378 /nfs/dbraw/zinc/36/03/78/187360378.db2.gz WOVFDFPPEBIZFK-GFCCVEGCSA-N 1 2 296.371 -0.137 10 0 CBAELO Cc1nn(C)c(C)c1OCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000128259112 187360380 /nfs/dbraw/zinc/36/03/80/187360380.db2.gz WOVFDFPPEBIZFK-GFCCVEGCSA-N 1 2 296.371 -0.137 10 0 CBAELO COC(=O)C1(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)CC1 ZINC000128294289 187361872 /nfs/dbraw/zinc/36/18/72/187361872.db2.gz KXZZSBPUVJXPDG-NSHDSACASA-N 1 2 282.340 -0.127 10 0 CBAELO COCCOCCC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000067917798 282673949 /nfs/dbraw/zinc/67/39/49/282673949.db2.gz WGQATGXKIWTGCP-GFCCVEGCSA-N 1 2 274.361 -0.124 10 0 CBAELO C[C@H](CNC(=O)N1CCNC(=O)CC1)[NH+]1CCOCC1 ZINC000105124477 186042852 /nfs/dbraw/zinc/04/28/52/186042852.db2.gz XIKBINCSTPLXIF-LLVKDONJSA-N 1 2 284.360 -0.761 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2cccc(N)c2)C1 ZINC000091662510 180219624 /nfs/dbraw/zinc/21/96/24/180219624.db2.gz ITVNFGASACSHGI-NSHDSACASA-N 1 2 285.369 -0.122 10 0 CBAELO C[N@H+]1CCO[C@@H](CNS(=O)(=O)c2cccc(N)c2)C1 ZINC000091662510 180219627 /nfs/dbraw/zinc/21/96/27/180219627.db2.gz ITVNFGASACSHGI-NSHDSACASA-N 1 2 285.369 -0.122 10 0 CBAELO COCC(=O)N1CC[NH+](C[C@H](O)COC(C)(C)C)CC1 ZINC000047997286 351467461 /nfs/dbraw/zinc/46/74/61/351467461.db2.gz WWPXLAJAJOUSRP-LBPRGKRZSA-N 1 2 288.388 -0.047 10 0 CBAELO CC(=O)NCCCNC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000049130982 351487200 /nfs/dbraw/zinc/48/72/00/351487200.db2.gz KPHHLMQWVLTWGN-LLVKDONJSA-N 1 2 286.376 -0.468 10 0 CBAELO COC(=O)C1=C(O)CC[N@H+](CCN2CCOCC2)C1 ZINC000070460855 351639933 /nfs/dbraw/zinc/63/99/33/351639933.db2.gz LXDCIZNNKQGEAH-NSHDSACASA-N 1 2 270.329 -0.617 10 0 CBAELO COC(=O)C1=C(O)CC[N@@H+](CCN2CCOCC2)C1 ZINC000070460855 351639935 /nfs/dbraw/zinc/63/99/35/351639935.db2.gz LXDCIZNNKQGEAH-NSHDSACASA-N 1 2 270.329 -0.617 10 0 CBAELO COC(=O)[C@H]1CN(CC[NH+]2CCOCC2)CCC1=O ZINC000070460855 351639939 /nfs/dbraw/zinc/63/99/39/351639939.db2.gz LXDCIZNNKQGEAH-NSHDSACASA-N 1 2 270.329 -0.617 10 0 CBAELO C[C@@H]1C[C@H]([N@@H+]2CCc3nn(C)c(=O)cc3C2)C(=O)O1 ZINC000072302355 351646841 /nfs/dbraw/zinc/64/68/41/351646841.db2.gz CJEINSZUHXDAGN-KCJUWKMLSA-N 1 2 263.297 -0.158 10 0 CBAELO C[C@@H]1C[C@H]([N@H+]2CCc3nn(C)c(=O)cc3C2)C(=O)O1 ZINC000072302355 351646844 /nfs/dbraw/zinc/64/68/44/351646844.db2.gz CJEINSZUHXDAGN-KCJUWKMLSA-N 1 2 263.297 -0.158 10 0 CBAELO C[C@@H](CNC(=O)N[C@@H](C)C(=O)N(C)C)[NH+]1CCOCC1 ZINC000079252163 351691225 /nfs/dbraw/zinc/69/12/25/351691225.db2.gz XPHMWLGXXKBTQH-QWRGUYRKSA-N 1 2 286.376 -0.517 10 0 CBAELO COCCn1cc(NC(=O)[C@H]2COCC[NH2+]2)cn1 ZINC000088369879 351723851 /nfs/dbraw/zinc/72/38/51/351723851.db2.gz NTHPWSRJROYKAQ-SNVBAGLBSA-N 1 2 254.290 -0.544 10 0 CBAELO CCOC(=O)C[N@H+](C[C@@H](O)CN1CCCC1=O)C1CC1 ZINC000111688872 351804468 /nfs/dbraw/zinc/80/44/68/351804468.db2.gz QUHPQDLHVWYCCL-LBPRGKRZSA-N 1 2 284.356 -0.003 10 0 CBAELO CCOC(=O)C[N@@H+](C[C@@H](O)CN1CCCC1=O)C1CC1 ZINC000111688872 351804472 /nfs/dbraw/zinc/80/44/72/351804472.db2.gz QUHPQDLHVWYCCL-LBPRGKRZSA-N 1 2 284.356 -0.003 10 0 CBAELO CCOC(=O)C[N@H+](C[C@H](O)CN1CCCC1=O)C1CC1 ZINC000111688870 351804778 /nfs/dbraw/zinc/80/47/78/351804778.db2.gz QUHPQDLHVWYCCL-GFCCVEGCSA-N 1 2 284.356 -0.003 10 0 CBAELO CCOC(=O)C[N@@H+](C[C@H](O)CN1CCCC1=O)C1CC1 ZINC000111688870 351804780 /nfs/dbraw/zinc/80/47/80/351804780.db2.gz QUHPQDLHVWYCCL-GFCCVEGCSA-N 1 2 284.356 -0.003 10 0 CBAELO COC(=O)CN1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000105915313 351793240 /nfs/dbraw/zinc/79/32/40/351793240.db2.gz JOKMQBUURNHHCB-CQSZACIVSA-N 1 2 299.415 -0.114 10 0 CBAELO CS(=O)(=O)N1CCC[C@@H](C[N@@H+]2CCO[C@H](CO)C2)C1 ZINC000094728101 351765400 /nfs/dbraw/zinc/76/54/00/351765400.db2.gz FGRBWILZEVUNNA-RYUDHWBXSA-N 1 2 292.401 -0.649 10 0 CBAELO CS(=O)(=O)N1CCC[C@@H](C[N@H+]2CCO[C@H](CO)C2)C1 ZINC000094728101 351765403 /nfs/dbraw/zinc/76/54/03/351765403.db2.gz FGRBWILZEVUNNA-RYUDHWBXSA-N 1 2 292.401 -0.649 10 0 CBAELO COCC[N@@H+]1CCN(C(=O)C(=O)NC2CC2)C[C@@H]1C ZINC000117294414 351825599 /nfs/dbraw/zinc/82/55/99/351825599.db2.gz ODNJCYJEMBMORZ-JTQLQIEISA-N 1 2 269.345 -0.556 10 0 CBAELO COCC[N@H+]1CCN(C(=O)C(=O)NC2CC2)C[C@@H]1C ZINC000117294414 351825603 /nfs/dbraw/zinc/82/56/03/351825603.db2.gz ODNJCYJEMBMORZ-JTQLQIEISA-N 1 2 269.345 -0.556 10 0 CBAELO COC[C@@H](C)S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000117914440 351827247 /nfs/dbraw/zinc/82/72/47/351827247.db2.gz XHYANMCTGVVFGI-NXEZZACHSA-N 1 2 266.363 -0.729 10 0 CBAELO COC[C@@H](C)S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000117914440 351827249 /nfs/dbraw/zinc/82/72/49/351827249.db2.gz XHYANMCTGVVFGI-NXEZZACHSA-N 1 2 266.363 -0.729 10 0 CBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1ccnc(F)c1 ZINC000128083924 351865120 /nfs/dbraw/zinc/86/51/20/351865120.db2.gz FKBGETHWRCQVAG-LLVKDONJSA-N 1 2 283.303 -0.356 10 0 CBAELO Cc1cnn(CCC(=O)NC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000129397142 351870187 /nfs/dbraw/zinc/87/01/87/351870187.db2.gz ZYKBIYZFDPTBRW-ZDUSSCGKSA-N 1 2 296.371 -0.609 10 0 CBAELO CCOC(=O)/C=C/C(=O)OCC[NH+]1CCOCC1 ZINC000147348990 351928442 /nfs/dbraw/zinc/92/84/42/351928442.db2.gz BRSKXUWZFFKNSA-ONEGZZNKSA-N 1 2 257.286 -0.019 10 0 CBAELO Cn1ccc(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)n1 ZINC000150804515 351932302 /nfs/dbraw/zinc/93/23/02/351932302.db2.gz MRPZFUIMZWSRQC-SECBINFHSA-N 1 2 253.306 -0.128 10 0 CBAELO Cn1ccc(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)n1 ZINC000150804515 351932304 /nfs/dbraw/zinc/93/23/04/351932304.db2.gz MRPZFUIMZWSRQC-SECBINFHSA-N 1 2 253.306 -0.128 10 0 CBAELO C[C@H](CNC(=O)N1CCN(C)C(=O)C1)[NH+]1CCOCC1 ZINC000153466147 351942942 /nfs/dbraw/zinc/94/29/42/351942942.db2.gz FOESOFKFZFLXCX-LLVKDONJSA-N 1 2 284.360 -0.809 10 0 CBAELO Cc1nn(C)c(C)c1C[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000154799067 351948885 /nfs/dbraw/zinc/94/88/85/351948885.db2.gz IZDYNHVSIZKASP-UHFFFAOYSA-N 1 2 287.389 -0.642 10 0 CBAELO CS[C@@H](C)CC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000132798964 351894937 /nfs/dbraw/zinc/89/49/37/351894937.db2.gz BXBPXVCPFFXODU-WDEREUQCSA-N 1 2 276.402 -0.063 10 0 CBAELO CS[C@H](C)CC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000132799127 351894995 /nfs/dbraw/zinc/89/49/95/351894995.db2.gz BXBPXVCPFFXODU-GHMZBOCLSA-N 1 2 276.402 -0.063 10 0 CBAELO CC[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2c[nH]cn2)C1 ZINC000134880735 351909406 /nfs/dbraw/zinc/90/94/06/351909406.db2.gz SZGDZJHRCLKVDO-VIFPVBQESA-N 1 2 274.346 -0.591 10 0 CBAELO CC[N@H+]1CCO[C@@H](CNS(=O)(=O)c2c[nH]cn2)C1 ZINC000134880735 351909409 /nfs/dbraw/zinc/90/94/09/351909409.db2.gz SZGDZJHRCLKVDO-VIFPVBQESA-N 1 2 274.346 -0.591 10 0 CBAELO C[C@](O)(C[NH+]1CCN(S(N)(=O)=O)CC1)c1ccccc1 ZINC000171226379 352009755 /nfs/dbraw/zinc/00/97/55/352009755.db2.gz JFTZXGNFZLUGSK-ZDUSSCGKSA-N 1 2 299.396 -0.285 10 0 CBAELO Cn1cc(NC(=O)NC[C@H]2C[N@H+](C)CCO2)ccc1=O ZINC000170708288 351999959 /nfs/dbraw/zinc/99/99/59/351999959.db2.gz AWNOBBIRYCHNRN-NSHDSACASA-N 1 2 280.328 -0.163 10 0 CBAELO Cn1cc(NC(=O)NC[C@H]2C[N@@H+](C)CCO2)ccc1=O ZINC000170708288 351999963 /nfs/dbraw/zinc/99/99/63/351999963.db2.gz AWNOBBIRYCHNRN-NSHDSACASA-N 1 2 280.328 -0.163 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)NCCNC(=O)C2CC2)C1 ZINC000170922090 352005344 /nfs/dbraw/zinc/00/53/44/352005344.db2.gz PZYMXBRWEWPBHO-NSHDSACASA-N 1 2 284.360 -0.858 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)NCCNC(=O)C2CC2)C1 ZINC000170922090 352005347 /nfs/dbraw/zinc/00/53/47/352005347.db2.gz PZYMXBRWEWPBHO-NSHDSACASA-N 1 2 284.360 -0.858 10 0 CBAELO CN(C)C(=O)CCNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000173864258 352042346 /nfs/dbraw/zinc/04/23/46/352042346.db2.gz BNGJSBXQBVBVTO-GFCCVEGCSA-N 1 2 298.387 -0.419 10 0 CBAELO CNc1cc(N2CCC[C@@H]2CNS(N)(=O)=O)nc[nH+]1 ZINC000173899586 352042556 /nfs/dbraw/zinc/04/25/56/352042556.db2.gz HVLRYFKKMKMQRE-MRVPVSSYSA-N 1 2 286.361 -0.720 10 0 CBAELO CNc1cc(N2CCC[C@@H]2CNS(N)(=O)=O)[nH+]cn1 ZINC000173899586 352042559 /nfs/dbraw/zinc/04/25/59/352042559.db2.gz HVLRYFKKMKMQRE-MRVPVSSYSA-N 1 2 286.361 -0.720 10 0 CBAELO CC(C)OCCS(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000175095075 352053131 /nfs/dbraw/zinc/05/31/31/352053131.db2.gz RTYOWPFJXBJACG-NSHDSACASA-N 1 2 280.390 -0.339 10 0 CBAELO CC(C)OCCS(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000175095075 352053134 /nfs/dbraw/zinc/05/31/34/352053134.db2.gz RTYOWPFJXBJACG-NSHDSACASA-N 1 2 280.390 -0.339 10 0 CBAELO O=C(Cc1ccc(O)cc1)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000176443181 352065789 /nfs/dbraw/zinc/06/57/89/352065789.db2.gz JODCUPFIKIFIOV-CQSZACIVSA-N 1 2 294.351 -0.256 10 0 CBAELO CCN(C)S(=O)(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000176990561 352070121 /nfs/dbraw/zinc/07/01/21/352070121.db2.gz DAQDOTBVFLPZQY-NWDGAFQWSA-N 1 2 291.417 -0.165 10 0 CBAELO CC(=O)NC[C@H]1C[N@H+](C[C@H](O)COC(C)(C)C)CCO1 ZINC000172238940 352023261 /nfs/dbraw/zinc/02/32/61/352023261.db2.gz BETLXRXFOXBSGC-STQMWFEESA-N 1 2 288.388 -0.001 10 0 CBAELO CC(=O)NC[C@H]1C[N@@H+](C[C@H](O)COC(C)(C)C)CCO1 ZINC000172238940 352023265 /nfs/dbraw/zinc/02/32/65/352023265.db2.gz BETLXRXFOXBSGC-STQMWFEESA-N 1 2 288.388 -0.001 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNS(=O)(=O)CC2CCOCC2)C1 ZINC000173080636 352034458 /nfs/dbraw/zinc/03/44/58/352034458.db2.gz DAIAYJNKXSWHAS-LBPRGKRZSA-N 1 2 292.401 -0.337 10 0 CBAELO C[N@H+]1CCO[C@@H](CNS(=O)(=O)CC2CCOCC2)C1 ZINC000173080636 352034463 /nfs/dbraw/zinc/03/44/63/352034463.db2.gz DAIAYJNKXSWHAS-LBPRGKRZSA-N 1 2 292.401 -0.337 10 0 CBAELO C[C@@H]1CN(C(=O)[C@@H]2C[N@H+](C)CCO2)C[C@H]1[NH+]1CCOCC1 ZINC000173416567 352036498 /nfs/dbraw/zinc/03/64/98/352036498.db2.gz QZSMAYLZIJCLAV-MCIONIFRSA-N 1 2 297.399 -0.504 10 0 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/nfs/dbraw/zinc/04/26/88/172042688.db2.gz WAIHKMCXHHHVME-NSHDSACASA-N 1 2 286.376 -0.794 10 0 CBAELO Cc1cnc(C(=O)N2CC[NH+](CCO)CC2)cn1 ZINC000035187726 172042773 /nfs/dbraw/zinc/04/27/73/172042773.db2.gz AKJGIOMRQFQWHJ-UHFFFAOYSA-N 1 2 250.302 -0.465 10 0 CBAELO C[C@]1(C(N)=O)CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000662901072 414061074 /nfs/dbraw/zinc/06/10/74/414061074.db2.gz COSQVQSHUWEKSH-XCBNKYQSSA-N 1 2 261.272 -0.293 10 0 CBAELO CCOC(=O)C[NH2+]CCCN(CC)S(C)(=O)=O ZINC000038035720 174034171 /nfs/dbraw/zinc/03/41/71/174034171.db2.gz URYGIOHFHIUPRR-UHFFFAOYSA-N 1 2 266.363 -0.189 10 0 CBAELO CCN(CCC[NH2+]CC(=O)OC)S(C)(=O)=O ZINC000038035848 174034513 /nfs/dbraw/zinc/03/45/13/174034513.db2.gz ANMOOIBRHVJOAC-UHFFFAOYSA-N 1 2 252.336 -0.579 10 0 CBAELO O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000040439688 174263197 /nfs/dbraw/zinc/26/31/97/174263197.db2.gz BEPSGCXDIVACBU-BDAKNGLRSA-N 1 2 252.274 -0.726 10 0 endogenous,in-man CBAELO 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O=C1N(CCO)CCC[C@@]12CC[N@@H+](Cc1cn[nH]n1)C2 ZINC000091678060 280276113 /nfs/dbraw/zinc/27/61/13/280276113.db2.gz WLVXZBFNPOQUNY-ZDUSSCGKSA-N 1 2 279.344 -0.389 10 0 CBAELO C[NH+](C)C[C@H]1CN(Cc2cc(=O)n3[nH]ccc3n2)CCO1 ZINC000108868024 289218199 /nfs/dbraw/zinc/21/81/99/289218199.db2.gz ZGKSYCSKGUXLNH-LBPRGKRZSA-N 1 2 291.355 -0.215 10 0 CBAELO C[C@H](C(=O)NCC(F)(F)F)[N@@H+]1C[C@H](O)C[C@@H]1CO ZINC000184733666 289351174 /nfs/dbraw/zinc/35/11/74/289351174.db2.gz MUUILMJFKIADDO-BWZBUEFSSA-N 1 2 270.251 -0.519 10 0 CBAELO C[C@H](C(=O)NCC(F)(F)F)[N@H+]1C[C@H](O)C[C@@H]1CO ZINC000184733666 289351177 /nfs/dbraw/zinc/35/11/77/289351177.db2.gz MUUILMJFKIADDO-BWZBUEFSSA-N 1 2 270.251 -0.519 10 0 CBAELO NC(=O)[C@H]1COCCN1C(=O)c1ccc2[nH+]ccn2c1 ZINC000180186100 295159456 /nfs/dbraw/zinc/15/94/56/295159456.db2.gz WSGYWKTXKSCVKS-SNVBAGLBSA-N 1 2 274.280 -0.339 10 0 CBAELO C[C@H](C(=O)N1CC[C@@]2(CNC(=O)C2)C1)[NH+]1CCOCC1 ZINC000333331132 298081841 /nfs/dbraw/zinc/08/18/41/298081841.db2.gz QXYTWSYSTUQGGP-BXUZGUMPSA-N 1 2 281.356 -0.554 10 0 CBAELO CC(C)(C)OC[C@@H](O)C[NH+]1CCN(C(=O)CO)CC1 ZINC000152332096 328507554 /nfs/dbraw/zinc/50/75/54/328507554.db2.gz OBVMQSMKHDXSTK-NSHDSACASA-N 1 2 274.361 -0.701 10 0 CBAELO CCN(C)C(=O)[C@@H](C)NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000566195324 327162892 /nfs/dbraw/zinc/16/28/92/327162892.db2.gz LCHCOAUOYMZBRO-SFYZADRCSA-N 1 2 263.288 -0.033 10 0 CBAELO CCC[C@@H](C(=O)NCCOCCS(C)(=O)=O)[NH+](C)C ZINC000119512567 582117488 /nfs/dbraw/zinc/11/74/88/582117488.db2.gz RXDWHUDJDSSNBR-NSHDSACASA-N 1 2 294.417 -0.106 10 0 CBAELO CCC[NH2+][C@H](CCN1CCS(=O)CC1)C(=O)OC ZINC000062460841 520076284 /nfs/dbraw/zinc/07/62/84/520076284.db2.gz FMNHSIVIFPVMBE-LLVKDONJSA-N 1 2 276.402 -0.018 10 0 CBAELO COC(=O)[C@@H](C)[NH2+]C[C@@H](O)COCCOC(C)C ZINC000049359430 523547547 /nfs/dbraw/zinc/54/75/47/523547547.db2.gz MLIFDESNGRJSCH-GHMZBOCLSA-N 1 2 263.334 -0.060 10 0 CBAELO C[NH+]1CCN(S(=O)(=O)c2cccnc2N)CC1 ZINC000050637194 523916821 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571705864 /nfs/dbraw/zinc/70/58/64/571705864.db2.gz VLDVBZICYBVQHB-BDAKNGLRSA-N 1 2 254.290 -0.495 10 0 endogenous,in-man CBAELO NC(=O)C[C@@H]([NH3+])c1nc(N2CCCC[C@@H]2CO)no1 ZINC000757122075 582304989 /nfs/dbraw/zinc/30/49/89/582304989.db2.gz UPHWAXDVXKHZIB-HTQZYQBOSA-N 1 2 269.305 -0.704 10 0 CBAELO COCC(=O)NC1CN(Cc2c(C)cc[nH+]c2N)C1 ZINC000894978818 584668372 /nfs/dbraw/zinc/66/83/72/584668372.db2.gz KQURCPQGJVNWHG-UHFFFAOYSA-N 1 2 264.329 -0.081 10 0 CBAELO COCCOCCOCC[N@@H+]1CCO[C@@H](CO)C1 ZINC000126981409 656068361 /nfs/dbraw/zinc/06/83/61/656068361.db2.gz KEYPYIOGEAOEPP-GFCCVEGCSA-N 1 2 263.334 -0.641 10 0 CBAELO COCCOCCOCC[N@H+]1CCO[C@@H](CO)C1 ZINC000126981409 656068363 /nfs/dbraw/zinc/06/83/63/656068363.db2.gz KEYPYIOGEAOEPP-GFCCVEGCSA-N 1 2 263.334 -0.641 10 0 CBAELO COCCOCCOCC[N@@H+]1CCOC[C@@H]1CO ZINC000168889718 656082460 /nfs/dbraw/zinc/08/24/60/656082460.db2.gz VCQYCLHWMYSQEV-LBPRGKRZSA-N 1 2 263.334 -0.641 10 0 CBAELO COCCOCCOCC[N@H+]1CCOC[C@@H]1CO ZINC000168889718 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295.387 -0.018 10 0 CBAELO COCCN1CC[N@H+](C[C@H](O)COC(C)(C)C)CC1=O ZINC000091813391 180261692 /nfs/dbraw/zinc/26/16/92/180261692.db2.gz JGTIRROHCDRDAP-LBPRGKRZSA-N 1 2 288.388 -0.047 10 0 CBAELO COCCN1CC[N@@H+](C[C@H](O)COC(C)(C)C)CC1=O ZINC000091813391 180261694 /nfs/dbraw/zinc/26/16/94/180261694.db2.gz JGTIRROHCDRDAP-LBPRGKRZSA-N 1 2 288.388 -0.047 10 0 CBAELO C[NH+](C)C[C@@H]1CN(Cc2cc(=O)n3[nH]ccc3n2)CCO1 ZINC000108868023 186233925 /nfs/dbraw/zinc/23/39/25/186233925.db2.gz ZGKSYCSKGUXLNH-GFCCVEGCSA-N 1 2 291.355 -0.215 10 0 CBAELO CCOCCOCC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000056969339 351550586 /nfs/dbraw/zinc/55/05/86/351550586.db2.gz SVHJUYMJBJAVIY-GFCCVEGCSA-N 1 2 274.361 -0.124 10 0 CBAELO C[C@H]1C[C@@H]([N@@H+]2CCc3nn(C)c(=O)cc3C2)C(=O)O1 ZINC000072302358 351646665 /nfs/dbraw/zinc/64/66/65/351646665.db2.gz CJEINSZUHXDAGN-GZMMTYOYSA-N 1 2 263.297 -0.158 10 0 CBAELO C[C@H]1C[C@@H]([N@H+]2CCc3nn(C)c(=O)cc3C2)C(=O)O1 ZINC000072302358 351646670 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CN(CC(C)(C)O)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000150729733 351930999 /nfs/dbraw/zinc/93/09/99/351930999.db2.gz FGFISLHUPNZWJF-JTQLQIEISA-N 1 2 259.350 -0.271 10 0 CBAELO CN(CC(C)(C)O)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000150729733 351931003 /nfs/dbraw/zinc/93/10/03/351931003.db2.gz FGFISLHUPNZWJF-JTQLQIEISA-N 1 2 259.350 -0.271 10 0 CBAELO CSCCCC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000132419130 351892812 /nfs/dbraw/zinc/89/28/12/351892812.db2.gz GNLHJYKVKOFDGZ-NSHDSACASA-N 1 2 276.402 -0.061 10 0 CBAELO CS[C@@H](C)CC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000132798538 351895093 /nfs/dbraw/zinc/89/50/93/351895093.db2.gz BXBPXVCPFFXODU-QWRGUYRKSA-N 1 2 276.402 -0.063 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(C(N)=O)cn2)C1 ZINC000171286127 352010550 /nfs/dbraw/zinc/01/05/50/352010550.db2.gz VVKSUNLPQCAKOT-JTQLQIEISA-N 1 2 278.312 -0.759 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(C(N)=O)cn2)C1 ZINC000171286127 352010554 /nfs/dbraw/zinc/01/05/54/352010554.db2.gz VVKSUNLPQCAKOT-JTQLQIEISA-N 1 2 278.312 -0.759 10 0 CBAELO CC(C)CC(=O)NCCC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000162389812 351978831 /nfs/dbraw/zinc/97/88/31/351978831.db2.gz FJECPLFLEHPCJO-LBPRGKRZSA-N 1 2 285.388 -0.014 10 0 CBAELO CC(C)CC(=O)NCCC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000162389812 351978834 /nfs/dbraw/zinc/97/88/34/351978834.db2.gz FJECPLFLEHPCJO-LBPRGKRZSA-N 1 2 285.388 -0.014 10 0 CBAELO O=C(CN1CC[C@@H]([NH+]2CCOCC2)C1)Nc1nncs1 ZINC000173985566 352043380 /nfs/dbraw/zinc/04/33/80/352043380.db2.gz NFXYMQSARPMWRS-SNVBAGLBSA-N 1 2 297.384 -0.117 10 0 CBAELO CCOC(=O)C1(C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000174392228 352046675 /nfs/dbraw/zinc/04/66/75/352046675.db2.gz JXVACJXQEBDFGP-JTQLQIEISA-N 1 2 270.329 -0.224 10 0 CBAELO CCOC(=O)C1(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000174392228 352046676 /nfs/dbraw/zinc/04/66/76/352046676.db2.gz JXVACJXQEBDFGP-JTQLQIEISA-N 1 2 270.329 -0.224 10 0 CBAELO CC(C)OCCS(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000175095058 352053112 /nfs/dbraw/zinc/05/31/12/352053112.db2.gz 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Nc1ccc(S(=O)(=O)NCCn2cc[nH+]c2)cn1 ZINC000050692634 527498028 /nfs/dbraw/zinc/49/80/28/527498028.db2.gz VNIYHMPWYCTYMS-UHFFFAOYSA-N 1 2 267.314 -0.161 10 0 CBAELO Nc1ccnc(C(=O)N2CC[NH+](CCO)CC2)c1 ZINC000050693229 527533038 /nfs/dbraw/zinc/53/30/38/527533038.db2.gz CEXIAJFPILCOED-UHFFFAOYSA-N 1 2 250.302 -0.586 10 0 CBAELO CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000025666094 571740837 /nfs/dbraw/zinc/74/08/37/571740837.db2.gz IDXZDKMBEXLFMB-UJNFCWOMSA-N 1 2 268.317 -0.105 10 0 endogenous,in-vitro CBAELO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000040439608 571762140 /nfs/dbraw/zinc/76/21/40/571762140.db2.gz QNBYCZTZNOVDMI-JEZHCXPESA-N 1 2 268.317 -0.105 10 0 endogenous,in-man CBAELO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000040439608 571762136 /nfs/dbraw/zinc/76/21/36/571762136.db2.gz QNBYCZTZNOVDMI-JEZHCXPESA-N 1 2 268.317 -0.105 10 0 endogenous,in-man CBAELO CCC[C@H](C(=O)NCCOCCS(C)(=O)=O)[NH+](C)C ZINC000119512703 582117471 /nfs/dbraw/zinc/11/74/71/582117471.db2.gz RXDWHUDJDSSNBR-LLVKDONJSA-N 1 2 294.417 -0.106 10 0 CBAELO CC[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2c[nH]nc2C)C1 ZINC000134702025 582124971 /nfs/dbraw/zinc/12/49/71/582124971.db2.gz VETCIZRYXPZQKK-JTQLQIEISA-N 1 2 288.373 -0.283 10 0 CBAELO CC[N@H+]1CCO[C@@H](CNS(=O)(=O)c2c[nH]nc2C)C1 ZINC000134702025 582124973 /nfs/dbraw/zinc/12/49/73/582124973.db2.gz VETCIZRYXPZQKK-JTQLQIEISA-N 1 2 288.373 -0.283 10 0 CBAELO CO[C@@H]1C[C@H](c2[nH]cc[nH+]2)N(CCNS(C)(=O)=O)C1 ZINC000888079283 584483039 /nfs/dbraw/zinc/48/30/39/584483039.db2.gz SEPFYYYBCSLESV-NXEZZACHSA-N 1 2 288.373 -0.279 10 0 CBAELO Cc1[nH+]c2n(c1C)CCN(C(=O)[C@@H](O)C(C)(C)O)C2 ZINC000900777478 584826498 /nfs/dbraw/zinc/82/64/98/584826498.db2.gz QXWFUXOWLJWWHY-LLVKDONJSA-N 1 2 267.329 -0.026 10 0 CBAELO C[C@@H]1CN(C(=O)C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)CCO1 ZINC000054117977 656027173 /nfs/dbraw/zinc/02/71/73/656027173.db2.gz UWTXLGGISLHHGO-VXGBXAGGSA-N 1 2 283.372 -0.214 10 0 CBAELO C[C@@H]1CN(C(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)CCO1 ZINC000054117977 656027175 /nfs/dbraw/zinc/02/71/75/656027175.db2.gz UWTXLGGISLHHGO-VXGBXAGGSA-N 1 2 283.372 -0.214 10 0 CBAELO COCC[NH2+]Cc1nc([C@@H]2CN3CCN2CC3)no1 ZINC000094506222 656060811 /nfs/dbraw/zinc/06/08/11/656060811.db2.gz MAMXRKAJZIRBEH-JTQLQIEISA-N 1 2 267.333 -0.522 10 0 CBAELO CO[C@@H]1CC(=O)N(C[N@@H+]2CCC[C@H](NC(C)=O)C2)C1 ZINC000189074422 656097723 /nfs/dbraw/zinc/09/77/23/656097723.db2.gz BUVWZAKPBOFZRC-NWDGAFQWSA-N 1 2 269.345 -0.208 10 0 CBAELO CO[C@@H]1CC(=O)N(C[N@H+]2CCC[C@H](NC(C)=O)C2)C1 ZINC000189074422 656097729 /nfs/dbraw/zinc/09/77/29/656097729.db2.gz BUVWZAKPBOFZRC-NWDGAFQWSA-N 1 2 269.345 -0.208 10 0 CBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)OCC1CC1 ZINC000192901387 656101280 /nfs/dbraw/zinc/10/12/80/656101280.db2.gz BPHCXUVKTCJEMC-LLVKDONJSA-N 1 2 258.318 -0.184 10 0 CBAELO COCC[N@@H+]1CCN(C(=O)c2n[nH]nc2C)C[C@@H]1C ZINC000194145817 656102778 /nfs/dbraw/zinc/10/27/78/656102778.db2.gz WTNCTLCYJBANGX-VIFPVBQESA-N 1 2 267.333 -0.094 10 0 CBAELO COCC[N@H+]1CCN(C(=O)c2n[nH]nc2C)C[C@@H]1C ZINC000194145817 656102779 /nfs/dbraw/zinc/10/27/79/656102779.db2.gz WTNCTLCYJBANGX-VIFPVBQESA-N 1 2 267.333 -0.094 10 0 CBAELO COCC[NH+](C)C[C@H](O)C[N@@H+]1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000312686850 656147135 /nfs/dbraw/zinc/14/71/35/656147135.db2.gz DQKZLYLJEDVOSF-AGIUHOORSA-N 1 2 288.388 -0.334 10 0 CBAELO C[C@@H](C(=O)N1CCOC[C@H]1C)N1CC[NH2+]CC1=O ZINC000705735075 656186959 /nfs/dbraw/zinc/18/69/59/656186959.db2.gz BHSSDHYNQWDDPI-ZJUUUORDSA-N 1 2 255.318 -0.946 10 0 CBAELO C[N@@H+]1CCN(C(=O)[C@H]2CCc3n[nH]nc3C2)[C@@H](CO)C1 ZINC000912739119 657327878 /nfs/dbraw/zinc/32/78/78/657327878.db2.gz QMOKNWHOOXRKFZ-VHSXEESVSA-N 1 2 279.344 -0.956 10 0 CBAELO C[N@H+]1CCN(C(=O)[C@H]2CCc3n[nH]nc3C2)[C@@H](CO)C1 ZINC000912739119 657327881 /nfs/dbraw/zinc/32/78/81/657327881.db2.gz QMOKNWHOOXRKFZ-VHSXEESVSA-N 1 2 279.344 -0.956 10 0 CBAELO COC(=O)C1(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)CC1 ZINC000128294543 187362128 /nfs/dbraw/zinc/36/21/28/187362128.db2.gz KXZZSBPUVJXPDG-LLVKDONJSA-N 1 2 282.340 -0.127 10 0 CBAELO CC(=O)NCCCNC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000049130979 282665949 /nfs/dbraw/zinc/66/59/49/282665949.db2.gz KPHHLMQWVLTWGN-NSHDSACASA-N 1 2 286.376 -0.468 10 0 CBAELO COCCCN(C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000104798610 186024023 /nfs/dbraw/zinc/02/40/23/186024023.db2.gz DACJFHFNSWTHRI-LLVKDONJSA-N 1 2 259.350 -0.005 10 0 CBAELO COCCCN(C)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000104798610 186024024 /nfs/dbraw/zinc/02/40/24/186024024.db2.gz DACJFHFNSWTHRI-LLVKDONJSA-N 1 2 259.350 -0.005 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)N(CCO)C2CC2)C1 ZINC000105281562 186049889 /nfs/dbraw/zinc/04/98/89/186049889.db2.gz UGGNXAMFIHXBHD-NSHDSACASA-N 1 2 257.334 -0.517 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)N(CCO)C2CC2)C1 ZINC000105281562 186049890 /nfs/dbraw/zinc/04/98/90/186049890.db2.gz UGGNXAMFIHXBHD-NSHDSACASA-N 1 2 257.334 -0.517 10 0 CBAELO C[N@@H+]1CCO[C@H](CNc2ncc(S(N)(=O)=O)s2)C1 ZINC000108945764 186236384 /nfs/dbraw/zinc/23/63/84/186236384.db2.gz XIMWZZZPDAAONX-SSDOTTSWSA-N 1 2 292.386 -0.467 10 0 CBAELO C[N@H+]1CCO[C@H](CNc2ncc(S(N)(=O)=O)s2)C1 ZINC000108945764 186236386 /nfs/dbraw/zinc/23/63/86/186236386.db2.gz XIMWZZZPDAAONX-SSDOTTSWSA-N 1 2 292.386 -0.467 10 0 CBAELO CCCNC(=O)CCC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000109364355 186250225 /nfs/dbraw/zinc/25/02/25/186250225.db2.gz QJUMTRORSZBMEJ-LLVKDONJSA-N 1 2 271.361 -0.260 10 0 CBAELO CCCNC(=O)CCC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000109364355 186250227 /nfs/dbraw/zinc/25/02/27/186250227.db2.gz QJUMTRORSZBMEJ-LLVKDONJSA-N 1 2 271.361 -0.260 10 0 CBAELO C[C@@H](CNC(=O)NCCNC(=O)C1CC1)[NH+]1CCOCC1 ZINC000047995262 351466339 /nfs/dbraw/zinc/46/63/39/351466339.db2.gz DWLIGHBCUJYJTE-NSHDSACASA-N 1 2 298.387 -0.468 10 0 CBAELO COCC(=O)N1CC[NH+](C[C@@H](O)COC(C)(C)C)CC1 ZINC000047997285 351467546 /nfs/dbraw/zinc/46/75/46/351467546.db2.gz WWPXLAJAJOUSRP-GFCCVEGCSA-N 1 2 288.388 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/nfs/dbraw/zinc/83/75/43/351837543.db2.gz ZYIKWQNOWPAFBV-JTQLQIEISA-N 1 2 265.379 -0.507 10 0 CBAELO CCCN(C)S(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000120074856 351837547 /nfs/dbraw/zinc/83/75/47/351837547.db2.gz ZYIKWQNOWPAFBV-JTQLQIEISA-N 1 2 265.379 -0.507 10 0 CBAELO O=C(C[C@@H]1COC(=O)C1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000123122923 187072765 /nfs/dbraw/zinc/07/27/65/187072765.db2.gz CWRXDHHMQMFOHS-RYUDHWBXSA-N 1 2 282.340 -0.127 10 0 CBAELO CC(=O)NCCNC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000126545160 351861119 /nfs/dbraw/zinc/86/11/19/351861119.db2.gz VXFFAIJKBRMJFK-JTQLQIEISA-N 1 2 272.349 -0.858 10 0 CBAELO Cc1cnn(CCC(=O)NC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000129397330 351870777 /nfs/dbraw/zinc/87/07/77/351870777.db2.gz ZYKBIYZFDPTBRW-CYBMUJFWSA-N 1 2 296.371 -0.609 10 0 CBAELO COCCCCS(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000136118960 351919043 /nfs/dbraw/zinc/91/90/43/351919043.db2.gz BZHFSPGLDSRDAI-LLVKDONJSA-N 1 2 280.390 -0.337 10 0 CBAELO COCCCCS(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000136118960 351919046 /nfs/dbraw/zinc/91/90/46/351919046.db2.gz BZHFSPGLDSRDAI-LLVKDONJSA-N 1 2 280.390 -0.337 10 0 CBAELO NC(=O)c1cnc(-n2ncc3c2nc[nH+]c3N)s1 ZINC000144799681 351927280 /nfs/dbraw/zinc/92/72/80/351927280.db2.gz JGWAZPHVYSEKEI-UHFFFAOYSA-N 1 2 261.270 -0.047 10 0 CBAELO Cn1ccc(NC(=O)NC[C@H]2C[N@H+](C)CCO2)n1 ZINC000150804543 351932413 /nfs/dbraw/zinc/93/24/13/351932413.db2.gz MRPZFUIMZWSRQC-VIFPVBQESA-N 1 2 253.306 -0.128 10 0 CBAELO Cn1ccc(NC(=O)NC[C@H]2C[N@@H+](C)CCO2)n1 ZINC000150804543 351932414 /nfs/dbraw/zinc/93/24/14/351932414.db2.gz MRPZFUIMZWSRQC-VIFPVBQESA-N 1 2 253.306 -0.128 10 0 CBAELO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1cccc(F)n1 ZINC000135573287 351916818 /nfs/dbraw/zinc/91/68/18/351916818.db2.gz KBLSXGQLYJCOTC-JTQLQIEISA-N 1 2 283.303 -0.356 10 0 CBAELO CCN1C[C@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1=O ZINC000171287968 352010599 /nfs/dbraw/zinc/01/05/99/352010599.db2.gz FQDMORLVHKREFM-GHMZBOCLSA-N 1 2 269.345 -0.698 10 0 CBAELO CCN1C[C@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1=O ZINC000171287968 352010602 /nfs/dbraw/zinc/01/06/02/352010602.db2.gz FQDMORLVHKREFM-GHMZBOCLSA-N 1 2 269.345 -0.698 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(N)cn2)C1 ZINC000156906774 351953229 /nfs/dbraw/zinc/95/32/29/351953229.db2.gz NWBNPCHFFKHWAD-JTQLQIEISA-N 1 2 250.302 -0.276 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(N)cn2)C1 ZINC000156906774 351953233 /nfs/dbraw/zinc/95/32/33/351953233.db2.gz NWBNPCHFFKHWAD-JTQLQIEISA-N 1 2 250.302 -0.276 10 0 CBAELO CCS(=O)(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000176990125 352070301 /nfs/dbraw/zinc/07/03/01/352070301.db2.gz SNYYJQPYOSDPHO-WDEREUQCSA-N 1 2 262.375 -0.011 10 0 CBAELO CCNS(=O)(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000176996904 352070565 /nfs/dbraw/zinc/07/05/65/352070565.db2.gz XHPZJHWZCQRZRB-GHMZBOCLSA-N 1 2 277.390 -0.507 10 0 CBAELO C[C@H]1C[N@H+](Cc2ncnn2C)C[C@@H]1N1CCOCC1 ZINC000177234270 352071447 /nfs/dbraw/zinc/07/14/47/352071447.db2.gz NPMFOWHSNQENKR-RYUDHWBXSA-N 1 2 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294.351 -0.125 10 0 CBAELO C[C@H](NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1)C(=O)N(C)C ZINC000341311325 353209123 /nfs/dbraw/zinc/20/91/23/353209123.db2.gz YCSQSMYKTGKNLW-TUAOUCFPSA-N 1 2 298.387 -0.422 10 0 CBAELO C[C@H](NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1)C(=O)N(C)C ZINC000341311325 353209126 /nfs/dbraw/zinc/20/91/26/353209126.db2.gz YCSQSMYKTGKNLW-TUAOUCFPSA-N 1 2 298.387 -0.422 10 0 CBAELO CN1CCO[C@@H]2CN(C(=O)[C@@H]3CC(F)(F)C[NH2+]3)C[C@H]21 ZINC000262984873 283006211 /nfs/dbraw/zinc/00/62/11/283006211.db2.gz NBYIEXYIRFBHRR-IVZWLZJFSA-N 1 2 275.299 -0.475 10 0 CBAELO C[N@@H+]1CCO[C@@H]2CN(C(=O)c3coc(C(N)=O)c3)C[C@@H]21 ZINC000356898709 283012748 /nfs/dbraw/zinc/01/27/48/283012748.db2.gz WHLXJBGEAHTCKF-GXSJLCMTSA-N 1 2 279.296 -0.467 10 0 CBAELO C[N@H+]1CCO[C@@H]2CN(C(=O)c3coc(C(N)=O)c3)C[C@@H]21 ZINC000356898709 283012752 /nfs/dbraw/zinc/01/27/52/283012752.db2.gz WHLXJBGEAHTCKF-GXSJLCMTSA-N 1 2 279.296 -0.467 10 0 CBAELO NS(=O)(=O)N1CCCO[C@@H](Nc2cccc[nH+]2)C1 ZINC000616659661 356107668 /nfs/dbraw/zinc/10/76/68/356107668.db2.gz PYJIKVSRRJDYTE-SNVBAGLBSA-N 1 2 272.330 -0.255 10 0 CBAELO CC(C)(C)n1nnc(C[NH2+][C@H]2CCOC[C@H]2O)n1 ZINC000623766127 356374946 /nfs/dbraw/zinc/37/49/46/356374946.db2.gz AMJMEJLEMIKHLL-DTWKUNHWSA-N 1 2 255.322 -0.333 10 0 CBAELO C[C@H](C(=O)N1CCN2C(=O)CC[C@@H]2C1)[NH+]1CCOCC1 ZINC000329060978 202171315 /nfs/dbraw/zinc/17/13/15/202171315.db2.gz USNRZSABBUOJKJ-VXGBXAGGSA-N 1 2 281.356 -0.460 10 0 CBAELO CC[C@H]1CN(C(=O)Cc2ncn[nH]2)C[C@H]1[NH+]1CCOCC1 ZINC000631553507 356894538 /nfs/dbraw/zinc/89/45/38/356894538.db2.gz UMVPOPUINYCONX-NWDGAFQWSA-N 1 2 293.371 -0.084 10 0 CBAELO CNc1cnc(C(=O)N(C)C[C@H]2C[N@H+](C)CCO2)cn1 ZINC000633918681 357093960 /nfs/dbraw/zinc/09/39/60/357093960.db2.gz RBACEVASLLSSBI-SNVBAGLBSA-N 1 2 279.344 -0.079 10 0 CBAELO CNc1cnc(C(=O)N(C)C[C@H]2C[N@@H+](C)CCO2)cn1 ZINC000633918681 357093962 /nfs/dbraw/zinc/09/39/62/357093962.db2.gz RBACEVASLLSSBI-SNVBAGLBSA-N 1 2 279.344 -0.079 10 0 CBAELO 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CC[NH2+][C@](C)(CSc1n[nH]c(=O)n1C)C(=O)OC ZINC000061593533 520233513 /nfs/dbraw/zinc/23/35/13/520233513.db2.gz SCTCRQIRINCZKZ-SNVBAGLBSA-N 1 2 274.346 -0.258 10 0 CBAELO Cc1[nH]nc(N)c1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000049503145 526525674 /nfs/dbraw/zinc/52/56/74/526525674.db2.gz LVQSQAZKSCSKCX-QMMMGPOBSA-N 1 2 267.333 -0.249 10 0 CBAELO NC(=O)CNc1nc(Cl)nc(-n2cc[nH+]c2)n1 ZINC000061536144 526889015 /nfs/dbraw/zinc/88/90/15/526889015.db2.gz WLFUKRMQBLYYBY-UHFFFAOYSA-N 1 2 253.653 -0.392 10 0 CBAELO O=S(=O)(CCN1CC[NH2+]CC1)Nc1ncccn1 ZINC000049641373 527174761 /nfs/dbraw/zinc/17/47/61/527174761.db2.gz VWGGLEVOMYNKDJ-UHFFFAOYSA-N 1 2 271.346 -0.877 10 0 CBAELO CSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027730 571769127 /nfs/dbraw/zinc/76/91/27/571769127.db2.gz MWAYJIAKVUBKKP-RKDXNWHRSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO CSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000050027730 571769128 /nfs/dbraw/zinc/76/91/28/571769128.db2.gz 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0 CBAELO C[C@H]1CN(C(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)CCO1 ZINC000054117979 656027198 /nfs/dbraw/zinc/02/71/98/656027198.db2.gz UWTXLGGISLHHGO-NWDGAFQWSA-N 1 2 283.372 -0.214 10 0 CBAELO COC(=O)[C@H]1C[N@H+](Cc2nc(N)nc(N(C)C)n2)C[C@H]1C ZINC000094996297 656061502 /nfs/dbraw/zinc/06/15/02/656061502.db2.gz PZHGWISJFZRVGU-BDAKNGLRSA-N 1 2 294.359 -0.239 10 0 CBAELO COC(=O)[C@H]1C[N@@H+](Cc2nc(N)nc(N(C)C)n2)C[C@H]1C ZINC000094996297 656061504 /nfs/dbraw/zinc/06/15/04/656061504.db2.gz PZHGWISJFZRVGU-BDAKNGLRSA-N 1 2 294.359 -0.239 10 0 CBAELO O=c1cc(N2CC[C@H]([NH+]3CCOCC3)C2)nc[nH]1 ZINC000162853165 656079678 /nfs/dbraw/zinc/07/96/78/656079678.db2.gz DTVBKRANBSOWMK-JTQLQIEISA-N 1 2 250.302 -0.319 10 0 CBAELO CC(=O)N[C@H]1CCC[N@@H+](CN2CC(=O)N(C)C2=O)C1 ZINC000182269591 656092592 /nfs/dbraw/zinc/09/25/92/656092592.db2.gz ZWSUVGSUQLMFGI-JTQLQIEISA-N 1 2 268.317 -0.562 10 0 CBAELO CC(=O)N[C@H]1CCC[N@H+](CN2CC(=O)N(C)C2=O)C1 ZINC000182269591 656092593 /nfs/dbraw/zinc/09/25/93/656092593.db2.gz ZWSUVGSUQLMFGI-JTQLQIEISA-N 1 2 268.317 -0.562 10 0 CBAELO O=C1CCCN1C[C@H](O)C[N@@H+]1CCC[C@@]12CCOC2=O ZINC000186660982 656095499 /nfs/dbraw/zinc/09/54/99/656095499.db2.gz FWKZHFPVXUJLPH-FZMZJTMJSA-N 1 2 282.340 -0.249 10 0 CBAELO O=C1CCCN1C[C@H](O)C[N@H+]1CCC[C@@]12CCOC2=O ZINC000186660982 656095501 /nfs/dbraw/zinc/09/55/01/656095501.db2.gz FWKZHFPVXUJLPH-FZMZJTMJSA-N 1 2 282.340 -0.249 10 0 CBAELO OCc1cnc(N2CC[C@@H]([NH+]3CCOCC3)C2)cn1 ZINC000230081797 656111586 /nfs/dbraw/zinc/11/15/86/656111586.db2.gz XLHSVUQKUZRYAK-GFCCVEGCSA-N 1 2 264.329 -0.120 10 0 CBAELO COCC[NH+](C)C[C@H](O)C[N@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000312686851 656146870 /nfs/dbraw/zinc/14/68/70/656146870.db2.gz DQKZLYLJEDVOSF-AVGNSLFASA-N 1 2 288.388 -0.334 10 0 CBAELO COCC1CC(NC(=O)[C@H](C)N2CC[NH2+]CC2=O)C1 ZINC000713996241 656214610 /nfs/dbraw/zinc/21/46/10/656214610.db2.gz RMOXHUWIUDPPGH-WHXUTIOJSA-N 1 2 269.345 -0.652 10 0 CBAELO CCC[N@@H+]1CCc2[nH]nc(C(=O)N3CCNC(=O)C3)c2C1 ZINC000096066633 185083804 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CC(C)CNC(=O)NC(=O)C[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000352081776 219314793 /nfs/dbraw/zinc/31/47/93/219314793.db2.gz HDHIOGLDGSMHHQ-RYUDHWBXSA-N 1 2 298.387 -0.517 10 0 CBAELO CC(C)CNC(=O)NC(=O)C[N@H+]1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000352081776 219314794 /nfs/dbraw/zinc/31/47/94/219314794.db2.gz HDHIOGLDGSMHHQ-RYUDHWBXSA-N 1 2 298.387 -0.517 10 0 CBAELO CC(C)CNC(=O)NC(=O)CN1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000352081776 219314795 /nfs/dbraw/zinc/31/47/95/219314795.db2.gz HDHIOGLDGSMHHQ-RYUDHWBXSA-N 1 2 298.387 -0.517 10 0 CBAELO CC(C)CNC(=O)NC(=O)CN1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000352081776 219314797 /nfs/dbraw/zinc/31/47/97/219314797.db2.gz HDHIOGLDGSMHHQ-RYUDHWBXSA-N 1 2 298.387 -0.517 10 0 CBAELO CN(C)c1nc(N)nc(C[N@H+](C)CC2CC(O)C2)n1 ZINC000091498950 180173674 /nfs/dbraw/zinc/17/36/74/180173674.db2.gz MQXSEFFYULYBBP-UHFFFAOYSA-N 1 2 266.349 -0.278 10 0 CBAELO CN(C)c1nc(N)nc(C[N@@H+](C)CC2CC(O)C2)n1 ZINC000091498950 180173676 /nfs/dbraw/zinc/17/36/76/180173676.db2.gz MQXSEFFYULYBBP-UHFFFAOYSA-N 1 2 266.349 -0.278 10 0 CBAELO C[C@@H](CNC(=O)N1CCNC(=O)CC1)[NH+]1CCOCC1 ZINC000105124471 186043198 /nfs/dbraw/zinc/04/31/98/186043198.db2.gz XIKBINCSTPLXIF-NSHDSACASA-N 1 2 284.360 -0.761 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)NCC(C)(C)C(N)=O)C1 ZINC000105157618 186045274 /nfs/dbraw/zinc/04/52/74/186045274.db2.gz GRYFUXRDEWBMFF-VIFPVBQESA-N 1 2 272.349 -0.872 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)NCC(C)(C)C(N)=O)C1 ZINC000105157618 186045276 /nfs/dbraw/zinc/04/52/76/186045276.db2.gz GRYFUXRDEWBMFF-VIFPVBQESA-N 1 2 272.349 -0.872 10 0 CBAELO CCOC(=O)CCCC[N@@H+]1CCOC[C@H]1C(N)=O ZINC000092228533 180346685 /nfs/dbraw/zinc/34/66/85/180346685.db2.gz NIVOSRSCDJDVSK-JTQLQIEISA-N 1 2 258.318 -0.094 10 0 CBAELO CCOC(=O)CCCC[N@H+]1CCOC[C@H]1C(N)=O ZINC000092228533 180346687 /nfs/dbraw/zinc/34/66/87/180346687.db2.gz NIVOSRSCDJDVSK-JTQLQIEISA-N 1 2 258.318 -0.094 10 0 CBAELO CCOC(=O)CCCC[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000092228532 180346990 /nfs/dbraw/zinc/34/69/90/180346990.db2.gz NIVOSRSCDJDVSK-SNVBAGLBSA-N 1 2 258.318 -0.094 10 0 CBAELO CCOC(=O)CCCC[N@H+]1CCOC[C@@H]1C(N)=O ZINC000092228532 180346992 /nfs/dbraw/zinc/34/69/92/180346992.db2.gz NIVOSRSCDJDVSK-SNVBAGLBSA-N 1 2 258.318 -0.094 10 0 CBAELO C[NH+](C)Cc1cn([C@H]2CO[C@@H]3[C@H](O)CO[C@@H]32)nn1 ZINC000004260832 351317903 /nfs/dbraw/zinc/31/79/03/351317903.db2.gz UBQUJXUZZVQJMI-LNFKQOIKSA-N 1 2 254.290 -0.961 10 0 biogenic,in-vitro CBAELO O=c1cccccc1N1CC[NH+](C[C@@H](O)CO)CC1 ZINC000027993012 351369574 /nfs/dbraw/zinc/36/95/74/351369574.db2.gz CYIKHSVQHDFERB-GFCCVEGCSA-N 1 2 264.325 -0.478 10 0 CBAELO C[C@H]1C[C@H]([N@@H+]2CCc3nn(C)c(=O)cc3C2)C(=O)O1 ZINC000072302356 351647172 /nfs/dbraw/zinc/64/71/72/351647172.db2.gz CJEINSZUHXDAGN-KWQFWETISA-N 1 2 263.297 -0.158 10 0 CBAELO C[C@H]1C[C@H]([N@H+]2CCc3nn(C)c(=O)cc3C2)C(=O)O1 ZINC000072302356 351647175 /nfs/dbraw/zinc/64/71/75/351647175.db2.gz CJEINSZUHXDAGN-KWQFWETISA-N 1 2 263.297 -0.158 10 0 CBAELO CN(C)C=C1C(=[NH2+])NC(N2CCOCC2)=NC1=O ZINC000072416239 351647305 /nfs/dbraw/zinc/64/73/05/351647305.db2.gz KLXUCSVBLVTXPV-BQYQJAHWSA-N 1 2 251.290 -0.983 10 0 CBAELO CCOC(=O)CC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000082290415 351712836 /nfs/dbraw/zinc/71/28/36/351712836.db2.gz PBTJZVQIMVNDDU-NSHDSACASA-N 1 2 270.329 -0.127 10 0 CBAELO O=C([C@H]1CNC(=O)C1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000110359250 351799194 /nfs/dbraw/zinc/79/91/94/351799194.db2.gz LQJRUYOMTIODLY-CYBMUJFWSA-N 1 2 288.351 -0.138 10 0 CBAELO C[C@@H](OCC1CC1)C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000120441273 351840255 /nfs/dbraw/zinc/84/02/55/351840255.db2.gz LDWSGZYYRYMPQA-DGCLKSJQSA-N 1 2 286.372 -0.389 10 0 CBAELO CCn1cc(C(=O)C(=O)NC[C@H]2C[N@H+](C)CCO2)cn1 ZINC000121747043 351850653 /nfs/dbraw/zinc/85/06/53/351850653.db2.gz OUJIZMGCAUAQDJ-NSHDSACASA-N 1 2 280.328 -0.468 10 0 CBAELO CCn1cc(C(=O)C(=O)NC[C@H]2C[N@@H+](C)CCO2)cn1 ZINC000121747043 351850657 /nfs/dbraw/zinc/85/06/57/351850657.db2.gz OUJIZMGCAUAQDJ-NSHDSACASA-N 1 2 280.328 -0.468 10 0 CBAELO C[N@@H+]1CCO[C@H](CNC(=O)Nc2cccnn2)C1 ZINC000151885386 351936266 /nfs/dbraw/zinc/93/62/66/351936266.db2.gz QECFTYKIZRMLIV-SECBINFHSA-N 1 2 251.290 -0.071 10 0 CBAELO C[N@H+]1CCO[C@H](CNC(=O)Nc2cccnn2)C1 ZINC000151885386 351936268 /nfs/dbraw/zinc/93/62/68/351936268.db2.gz QECFTYKIZRMLIV-SECBINFHSA-N 1 2 251.290 -0.071 10 0 CBAELO C[C@@H](O)C(=O)N1CC[NH+](C[C@@H](O)COC(C)(C)C)CC1 ZINC000153169212 351943440 /nfs/dbraw/zinc/94/34/40/351943440.db2.gz LYEFVCPIXAXJCN-VXGBXAGGSA-N 1 2 288.388 -0.313 10 0 CBAELO CC[N@@H+]1CCO[C@H](CNS(=O)(=O)c2c[nH]cn2)C1 ZINC000134880705 351909636 /nfs/dbraw/zinc/90/96/36/351909636.db2.gz SZGDZJHRCLKVDO-SECBINFHSA-N 1 2 274.346 -0.591 10 0 CBAELO CC[N@H+]1CCO[C@H](CNS(=O)(=O)c2c[nH]cn2)C1 ZINC000134880705 351909639 /nfs/dbraw/zinc/90/96/39/351909639.db2.gz SZGDZJHRCLKVDO-SECBINFHSA-N 1 2 274.346 -0.591 10 0 CBAELO Cn1cc(NC(=O)NC[C@@H]2C[N@H+](C)CCO2)ccc1=O ZINC000170708284 351999853 /nfs/dbraw/zinc/99/98/53/351999853.db2.gz AWNOBBIRYCHNRN-LLVKDONJSA-N 1 2 280.328 -0.163 10 0 CBAELO Cn1cc(NC(=O)NC[C@@H]2C[N@@H+](C)CCO2)ccc1=O ZINC000170708284 351999856 /nfs/dbraw/zinc/99/98/56/351999856.db2.gz AWNOBBIRYCHNRN-LLVKDONJSA-N 1 2 280.328 -0.163 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)NCCCC(=O)NC2CC2)C1 ZINC000170922621 352005365 /nfs/dbraw/zinc/00/53/65/352005365.db2.gz PRBQEZPCEUHILT-LBPRGKRZSA-N 1 2 298.387 -0.325 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)NCCCC(=O)NC2CC2)C1 ZINC000170922621 352005369 /nfs/dbraw/zinc/00/53/69/352005369.db2.gz PRBQEZPCEUHILT-LBPRGKRZSA-N 1 2 298.387 -0.325 10 0 CBAELO CC(=O)N1CC[C@H](C(=O)NC[C@H](C)[NH+]2CCOCC2)C1 ZINC000175948065 352060707 /nfs/dbraw/zinc/06/07/07/352060707.db2.gz UKUITDLDWNWOSZ-AAEUAGOBSA-N 1 2 283.372 -0.308 10 0 CBAELO CCCC(=O)NCC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172767841 352031389 /nfs/dbraw/zinc/03/13/89/352031389.db2.gz XAEAVUXJWZZGMW-LBPRGKRZSA-N 1 2 283.372 -0.164 10 0 CBAELO C[C@@H]1CN(C(=O)[C@@H]2C[N@H+](C)CCO2)C[C@@H]1[NH+]1CCOCC1 ZINC000173416541 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ZINC000074884933 544424602 /nfs/dbraw/zinc/42/46/02/544424602.db2.gz IMMOZJMCWUHZPY-UWVGGRQHSA-N 1 2 255.318 -0.946 10 0 CBAELO CN(CC(=O)NC(C)(C)C)C(=O)[C@@H]1COCC[NH2+]1 ZINC000088370454 544433054 /nfs/dbraw/zinc/43/30/54/544433054.db2.gz WVCOOQIZMAGYGV-VIFPVBQESA-N 1 2 257.334 -0.652 10 0 CBAELO CS(=O)(=O)Nc1cccc(NC(=O)[C@@H]2COCC[NH2+]2)c1 ZINC000088371726 544433071 /nfs/dbraw/zinc/43/30/71/544433071.db2.gz GACFPZFFAVULHP-NSHDSACASA-N 1 2 299.352 -0.015 10 0 CBAELO NS(=O)(=O)c1ccc(NC(=O)[C@@H]2COCC[NH2+]2)cc1 ZINC000088357687 544434130 /nfs/dbraw/zinc/43/41/30/544434130.db2.gz ZLGRNCGFIVNHIU-JTQLQIEISA-N 1 2 285.325 -0.739 10 0 CBAELO C[C@H](CNC(=O)Cc1ccn(C)n1)[NH+]1CCOCC1 ZINC000183079639 544482793 /nfs/dbraw/zinc/48/27/93/544482793.db2.gz DFKXTQJTMYYCAA-LLVKDONJSA-N 1 2 266.345 -0.201 10 0 CBAELO C[C@@H](NC(=O)CN1CC[NH2+]CC1=O)[C@H]1CCCO1 ZINC000237596277 544509661 /nfs/dbraw/zinc/50/96/61/544509661.db2.gz BCMYHFQSDDYQRQ-NXEZZACHSA-N 1 2 255.318 -0.898 10 0 CBAELO Cn1ccc(C(=O)N2C[C@H]3OCC[N@H+](C)[C@H]3C2)n1 ZINC000248028109 544511704 /nfs/dbraw/zinc/51/17/04/544511704.db2.gz KMDRVKBWTSCCGS-WDEREUQCSA-N 1 2 250.302 -0.425 10 0 CBAELO Cn1ccc(C(=O)N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)n1 ZINC000248028109 544511708 /nfs/dbraw/zinc/51/17/08/544511708.db2.gz KMDRVKBWTSCCGS-WDEREUQCSA-N 1 2 250.302 -0.425 10 0 CBAELO CCCc1cc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)[nH]n1 ZINC000129007010 419494594 /nfs/dbraw/zinc/49/45/94/419494594.db2.gz RJBJLOYMURXMRR-GFCCVEGCSA-N 1 2 296.371 -0.215 10 0 CBAELO CCCc1cc(C(=O)NC[C@H](O)C[NH+]2CCOCC2)[nH]n1 ZINC000129006778 419493930 /nfs/dbraw/zinc/49/39/30/419493930.db2.gz RJBJLOYMURXMRR-LBPRGKRZSA-N 1 2 296.371 -0.215 10 0 CBAELO C[C@@H]1C(=O)N(C)CCN1C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000186566096 419521979 /nfs/dbraw/zinc/52/19/79/419521979.db2.gz FMJJBTXIHJQNJO-MNOVXSKESA-N 1 2 284.360 -0.811 10 0 CBAELO C[C@@H]1C(=O)N(C)CCN1C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000186566096 419521987 /nfs/dbraw/zinc/52/19/87/419521987.db2.gz FMJJBTXIHJQNJO-MNOVXSKESA-N 1 2 284.360 -0.811 10 0 CBAELO O=C(C[C@H]1CCCO1)NC[C@H](O)C[NH+]1CCOCC1 ZINC000192648793 419538633 /nfs/dbraw/zinc/53/86/33/419538633.db2.gz RRKFYDRVFLRWLX-NWDGAFQWSA-N 1 2 272.345 -0.635 10 0 CBAELO CSCCC(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000192711193 419540380 /nfs/dbraw/zinc/54/03/80/419540380.db2.gz DUSJHOPUTDTBKF-JTQLQIEISA-N 1 2 262.375 -0.451 10 0 CBAELO Cc1nccc(C(=O)NC[C@@H](O)C[NH+]2CCOCC2)n1 ZINC000193553159 419543705 /nfs/dbraw/zinc/54/37/05/419543705.db2.gz UELBZLNOLPUKNZ-LLVKDONJSA-N 1 2 280.328 -0.792 10 0 CBAELO CN1CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)CCC1=O ZINC000662695118 419689414 /nfs/dbraw/zinc/68/94/14/419689414.db2.gz GPMUGDFRCRONCL-MRVPVSSYSA-N 1 2 261.272 -0.326 10 0 CBAELO C[C@H]1CCCN(C(=O)C(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000364189818 420032255 /nfs/dbraw/zinc/03/22/55/420032255.db2.gz ONRQJXNEMGDBJO-RYUDHWBXSA-N 1 2 283.372 -0.308 10 0 CBAELO C[C@H]1CCCN(C(=O)C(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000364189818 420032259 /nfs/dbraw/zinc/03/22/59/420032259.db2.gz ONRQJXNEMGDBJO-RYUDHWBXSA-N 1 2 283.372 -0.308 10 0 CBAELO O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H]([NH+]2CCOCC2)C1 ZINC000382546490 420200159 /nfs/dbraw/zinc/20/01/59/420200159.db2.gz IZLUVOLJYMJMIX-NWDGAFQWSA-N 1 2 281.356 -0.554 10 0 CBAELO OCc1ccnc(N2CC[C@@H]([NH+]3CCOCC3)C2)n1 ZINC000681008422 545042588 /nfs/dbraw/zinc/04/25/88/545042588.db2.gz FXOOSANUEPSADQ-GFCCVEGCSA-N 1 2 264.329 -0.120 10 0 CBAELO C[C@H]1CCCN(S(=O)(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000376715100 230258539 /nfs/dbraw/zinc/25/85/39/230258539.db2.gz JDSANJVBKVGAID-RYUDHWBXSA-N 1 2 291.417 -0.117 10 0 CBAELO C[C@H]1CCCN(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000376715100 230258544 /nfs/dbraw/zinc/25/85/44/230258544.db2.gz JDSANJVBKVGAID-RYUDHWBXSA-N 1 2 291.417 -0.117 10 0 CBAELO C[C@@H]1CCCN(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000376715103 230258914 /nfs/dbraw/zinc/25/89/14/230258914.db2.gz JDSANJVBKVGAID-VXGBXAGGSA-N 1 2 291.417 -0.117 10 0 CBAELO C[C@@H]1CCCN(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000376715103 230258918 /nfs/dbraw/zinc/25/89/18/230258918.db2.gz JDSANJVBKVGAID-VXGBXAGGSA-N 1 2 291.417 -0.117 10 0 CBAELO CO[C@@H]1CS(=O)(=O)C[C@@H]1[N@@H+]1CCN2CCCC[C@@H]2C1 ZINC000660078181 420482340 /nfs/dbraw/zinc/48/23/40/420482340.db2.gz RQTVSNAAAOQWEG-FRRDWIJNSA-N 1 2 288.413 -0.032 10 0 CBAELO CO[C@@H]1CS(=O)(=O)C[C@@H]1[N@H+]1CCN2CCCC[C@@H]2C1 ZINC000660078181 420482344 /nfs/dbraw/zinc/48/23/44/420482344.db2.gz RQTVSNAAAOQWEG-FRRDWIJNSA-N 1 2 288.413 -0.032 10 0 CBAELO CS(=O)(=O)N1CCOC[C@@H]1c1cc[nH+]c(N)c1 ZINC000616641500 420497411 /nfs/dbraw/zinc/49/74/11/420497411.db2.gz LCHARJJGCDKMOD-SECBINFHSA-N 1 2 257.315 -0.003 10 0 CBAELO Nc1cc([C@@H]2COCCCN2S(N)(=O)=O)cc[nH+]1 ZINC000616652921 420497431 /nfs/dbraw/zinc/49/74/31/420497431.db2.gz RMRZJQKZWDDXQC-VIFPVBQESA-N 1 2 272.330 -0.369 10 0 CBAELO CC(C)(C)OC(=O)c1n[nH]nc1[C@@H]1C[NH2+]CCN1 ZINC000725266583 545083680 /nfs/dbraw/zinc/08/36/80/545083680.db2.gz 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ZINC000174081373 335147613 /nfs/dbraw/zinc/14/76/13/335147613.db2.gz LRCQGAGGRBJXSA-ZDUSSCGKSA-N 1 2 257.378 -0.099 10 0 CBAELO CN(C)C(=O)NCCNC(=O)[C@H]1CC(F)(F)C[NH2+]1 ZINC000576157678 335162052 /nfs/dbraw/zinc/16/20/52/335162052.db2.gz ISRCVXFRJDQYTB-SSDOTTSWSA-N 1 2 264.276 -0.629 10 0 CBAELO CN(CCC(N)=S)C(=O)CC[NH+]1CCS(=O)CC1 ZINC000049691794 517925029 /nfs/dbraw/zinc/92/50/29/517925029.db2.gz MEYHQXGMWPEPJJ-UHFFFAOYSA-N 1 2 291.442 -0.425 10 0 CBAELO CCOC(=O)[C@H](CCN1CCS(=O)CC1)[NH2+]C ZINC000062460643 521245022 /nfs/dbraw/zinc/24/50/22/521245022.db2.gz ZJCAJYVDXUDMJT-JTQLQIEISA-N 1 2 262.375 -0.408 10 0 CBAELO CC[NH+]1CCN(S(=O)(=O)c2ccc(N)nc2)CC1 ZINC000050635507 521690608 /nfs/dbraw/zinc/69/06/08/521690608.db2.gz NLSOFJFEOYLALS-UHFFFAOYSA-N 1 2 270.358 -0.010 10 0 CBAELO Nc1ccnc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000050699493 527532537 /nfs/dbraw/zinc/53/25/37/527532537.db2.gz QOAQBJFDOMTBLK-UHFFFAOYSA-N 1 2 250.302 -0.274 10 0 CBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)C1=COCCC1 ZINC000133078112 582124417 /nfs/dbraw/zinc/12/44/17/582124417.db2.gz MYZCZLMSBXINOB-GFCCVEGCSA-N 1 2 270.329 -0.510 10 0 CBAELO COCCOCCOCC[N@H+]1CCOC[C@H]1CO ZINC000168889813 656082627 /nfs/dbraw/zinc/08/26/27/656082627.db2.gz VCQYCLHWMYSQEV-GFCCVEGCSA-N 1 2 263.334 -0.641 10 0 CBAELO COCCOCCOCC[N@@H+]1CCOC[C@H]1CO ZINC000168889813 656082626 /nfs/dbraw/zinc/08/26/26/656082626.db2.gz VCQYCLHWMYSQEV-GFCCVEGCSA-N 1 2 263.334 -0.641 10 0 CBAELO C[C@H](C[NH+]1CCOCC1)OC(=O)[C@H]1CNC(=O)C1 ZINC000181621287 656091871 /nfs/dbraw/zinc/09/18/71/656091871.db2.gz UUYNHUXAGOSZRM-NXEZZACHSA-N 1 2 256.302 -0.614 10 0 CBAELO NC(=O)N[C@H]1CCN(C(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000263017013 656134160 /nfs/dbraw/zinc/13/41/60/656134160.db2.gz QKLAOTJWOFAEIE-NKWVEPMBSA-N 1 2 262.260 -0.747 10 0 CBAELO C[N@@H+]1CCN(C(=O)[C@H]2CCc3n[nH]nc3C2)[C@H](CO)C1 ZINC000912739118 657329043 /nfs/dbraw/zinc/32/90/43/657329043.db2.gz QMOKNWHOOXRKFZ-UWVGGRQHSA-N 1 2 279.344 -0.956 10 0 CBAELO C[N@H+]1CCN(C(=O)[C@H]2CCc3n[nH]nc3C2)[C@H](CO)C1 ZINC000912739118 657329048 /nfs/dbraw/zinc/32/90/48/657329048.db2.gz QMOKNWHOOXRKFZ-UWVGGRQHSA-N 1 2 279.344 -0.956 10 0 CBAELO Cn1nccc1NC(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000124892044 187159556 /nfs/dbraw/zinc/15/95/56/187159556.db2.gz STDRGESWBYHPFE-VIFPVBQESA-N 1 2 253.306 -0.128 10 0 CBAELO Cn1nccc1NC(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000124892044 187159557 /nfs/dbraw/zinc/15/95/57/187159557.db2.gz STDRGESWBYHPFE-VIFPVBQESA-N 1 2 253.306 -0.128 10 0 CBAELO O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000050027126 571766114 /nfs/dbraw/zinc/76/61/14/571766114.db2.gz BEPSGCXDIVACBU-DTWKUNHWSA-N 1 2 252.274 -0.726 10 0 endogenous,in-man CBAELO O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000050027126 571766121 /nfs/dbraw/zinc/76/61/21/571766121.db2.gz BEPSGCXDIVACBU-DTWKUNHWSA-N 1 2 252.274 -0.726 10 0 endogenous,in-man CBAELO COC(=O)C[C@@H](C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000128260208 187359998 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/nfs/dbraw/zinc/52/30/38/419523038.db2.gz FMJJBTXIHJQNJO-GHMZBOCLSA-N 1 2 284.360 -0.811 10 0 CBAELO O=C(C[C@H]1CCCO1)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000192648816 419535993 /nfs/dbraw/zinc/53/59/93/419535993.db2.gz RRKFYDRVFLRWLX-VXGBXAGGSA-N 1 2 272.345 -0.635 10 0 CBAELO O=C(C[C@@H]1CCCO1)NC[C@H](O)C[NH+]1CCOCC1 ZINC000192648804 419536429 /nfs/dbraw/zinc/53/64/29/419536429.db2.gz RRKFYDRVFLRWLX-RYUDHWBXSA-N 1 2 272.345 -0.635 10 0 CBAELO CSCCC(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000192711208 419536974 /nfs/dbraw/zinc/53/69/74/419536974.db2.gz DUSJHOPUTDTBKF-SNVBAGLBSA-N 1 2 262.375 -0.451 10 0 CBAELO O=C(COCC1CC1)NC[C@H](O)C[NH+]1CCOCC1 ZINC000192648857 419539423 /nfs/dbraw/zinc/53/94/23/419539423.db2.gz JQSANRYTODWHAX-LBPRGKRZSA-N 1 2 272.345 -0.778 10 0 CBAELO C[C@H](CNC(=O)NCCCCO)[NH+]1CCOCC1 ZINC000194194152 419546879 /nfs/dbraw/zinc/54/68/79/419546879.db2.gz FFOXZXZSNKROIW-LLVKDONJSA-N 1 2 259.350 -0.221 10 0 CBAELO C[N@@H+]1CCO[C@@H](CNC(=O)c2ncccc2N)C1 ZINC000132781364 419501195 /nfs/dbraw/zinc/50/11/95/419501195.db2.gz XMUJAXPRHZPGGL-VIFPVBQESA-N 1 2 250.302 -0.276 10 0 CBAELO C[N@H+]1CCO[C@@H](CNC(=O)c2ncccc2N)C1 ZINC000132781364 419501204 /nfs/dbraw/zinc/50/12/04/419501204.db2.gz XMUJAXPRHZPGGL-VIFPVBQESA-N 1 2 250.302 -0.276 10 0 CBAELO CCCCn1nnnc1C[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000312358843 419623611 /nfs/dbraw/zinc/62/36/11/419623611.db2.gz YXCGRVOOFNOYNW-LBPRGKRZSA-N 1 2 282.348 -0.715 10 0 CBAELO CCCCn1nnnc1C[N@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000312358843 419623622 /nfs/dbraw/zinc/62/36/22/419623622.db2.gz YXCGRVOOFNOYNW-LBPRGKRZSA-N 1 2 282.348 -0.715 10 0 CBAELO CN1C[C@H](CNC(=O)[C@@H]2CC(F)(F)C[NH2+]2)CC1=O ZINC000662695957 419689447 /nfs/dbraw/zinc/68/94/47/419689447.db2.gz RBUQSVPRWNWYOG-YUMQZZPRSA-N 1 2 261.272 -0.422 10 0 CBAELO COC[C@@H](C)C(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000176571422 230179883 /nfs/dbraw/zinc/17/98/83/230179883.db2.gz RUNSIZUCFKZXJE-NEPJUHHUSA-N 1 2 274.361 -0.580 10 0 CBAELO CS(=O)(=O)N1CC[NH2+]C[C@H]1c1ccnc(N)c1 ZINC000616603034 420497442 /nfs/dbraw/zinc/49/74/42/420497442.db2.gz DEFARRGTDLLPNE-VIFPVBQESA-N 1 2 256.331 -0.430 10 0 CBAELO Nc1ccc([C@H]2CCN(S(N)(=O)=O)CCO2)c[nH+]1 ZINC000616665039 420497449 /nfs/dbraw/zinc/49/74/49/420497449.db2.gz IKRFJVVYSXBKKN-SECBINFHSA-N 1 2 272.330 -0.369 10 0 CBAELO CC[NH2+][C@H](CCn1cc(S(C)(=O)=O)cn1)C(=O)OC ZINC000725242049 545083110 /nfs/dbraw/zinc/08/31/10/545083110.db2.gz BXMJTRXSSXNNRO-SNVBAGLBSA-N 1 2 289.357 -0.172 10 0 CBAELO CS(=O)(=O)c1cnn(-c2cnc(C(=[NH2+])NO)cn2)c1 ZINC000725252086 545083305 /nfs/dbraw/zinc/08/33/05/545083305.db2.gz PLSKWBNCGOYGKL-UHFFFAOYSA-N 1 2 282.285 -0.630 10 0 CBAELO CC(C)c1n[nH]cc1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000189043879 278004130 /nfs/dbraw/zinc/00/41/30/278004130.db2.gz ORMNTSVEVLDDCQ-LLVKDONJSA-N 1 2 296.371 -0.044 10 0 CBAELO CC(=O)c1c(O)cc(C)n(N2CC[NH+](C)CC2)c1=O ZINC000226820100 278239739 /nfs/dbraw/zinc/23/97/39/278239739.db2.gz YWPZSWKHKWASGC-UHFFFAOYSA-N 1 2 265.313 -0.052 10 0 CBAELO C[N@@H+]1CCO[C@H]2CN(C(=O)c3coc(C(N)=O)c3)C[C@H]21 ZINC000356898710 290119761 /nfs/dbraw/zinc/11/97/61/290119761.db2.gz WHLXJBGEAHTCKF-KOLCDFICSA-N 1 2 279.296 -0.467 10 0 CBAELO C[N@H+]1CCO[C@H]2CN(C(=O)c3coc(C(N)=O)c3)C[C@H]21 ZINC000356898710 290119764 /nfs/dbraw/zinc/11/97/64/290119764.db2.gz WHLXJBGEAHTCKF-KOLCDFICSA-N 1 2 279.296 -0.467 10 0 CBAELO CCN(C)C(=O)[C@H](C)NC(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000566195325 327162877 /nfs/dbraw/zinc/16/28/77/327162877.db2.gz LCHCOAUOYMZBRO-YUMQZZPRSA-N 1 2 263.288 -0.033 10 0 CBAELO CS(=O)(=O)N1CC[C@@H](NC(=O)[C@H]2CC(F)(F)C[NH2+]2)C1 ZINC000570221787 327577279 /nfs/dbraw/zinc/57/72/79/327577279.db2.gz FFLVFINCJSUJIR-HTQZYQBOSA-N 1 2 297.327 -0.866 10 0 CBAELO COc1ccc[nH+]c1N1CCC[C@@](O)(C(N)=O)C1 ZINC000310993452 333892668 /nfs/dbraw/zinc/89/26/68/333892668.db2.gz IEDMUJLHHMODGQ-LBPRGKRZSA-N 1 2 251.286 -0.093 10 0 CBAELO CC[NH+]1CCN(S(=O)(=O)c2cccnc2N)CC1 ZINC000050635511 521690841 /nfs/dbraw/zinc/69/08/41/521690841.db2.gz UKKOCRKSRWWVQO-UHFFFAOYSA-N 1 2 270.358 -0.010 10 0 CBAELO CCN(CCO)c1[nH+]cnc(N2CCOCC2)c1N ZINC000040725033 535742136 /nfs/dbraw/zinc/74/21/36/535742136.db2.gz OLUYSTSCHSUMPU-UHFFFAOYSA-N 1 2 267.333 -0.286 10 0 CBAELO CCN(CCO)c1nc[nH+]c(N2CCOCC2)c1N ZINC000040725033 535742139 /nfs/dbraw/zinc/74/21/39/535742139.db2.gz OLUYSTSCHSUMPU-UHFFFAOYSA-N 1 2 267.333 -0.286 10 0 CBAELO CC[NH2+][C@@](C)(CSc1n[nH]c(=O)n1C)C(=O)OC ZINC000061593532 520136461 /nfs/dbraw/zinc/13/64/61/520136461.db2.gz SCTCRQIRINCZKZ-JTQLQIEISA-N 1 2 274.346 -0.258 10 0 CBAELO CCOC(=O)[C@@H](CSc1n[nH]c(=O)n1C)[NH2+]C ZINC000061593420 521066256 /nfs/dbraw/zinc/06/62/56/521066256.db2.gz RMQOHDFXRUTKDS-ZCFIWIBFSA-N 1 2 260.319 -0.648 10 0 CBAELO C[C@H]([NH2+]C1CC[NH+](CC(=O)N(C)C)CC1)C(=O)[O-] ZINC000049356889 525295296 /nfs/dbraw/zinc/29/52/96/525295296.db2.gz RURPPWBGTFVNSM-VIFPVBQESA-N 1 2 257.334 -0.398 10 0 CBAELO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000064219326 574415375 /nfs/dbraw/zinc/41/53/75/574415375.db2.gz QNBYCZTZNOVDMI-QNSHHTMESA-N 1 2 268.317 -0.105 10 0 endogenous,in-vitro CBAELO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000064219326 574415374 /nfs/dbraw/zinc/41/53/74/574415374.db2.gz QNBYCZTZNOVDMI-QNSHHTMESA-N 1 2 268.317 -0.105 10 0 endogenous,in-vitro CBAELO CC(C)NC(=O)NC(=O)[C@H](C)[N@@H+]1C[C@H]2OCCN(C)[C@H]2C1 ZINC000352094190 582131560 /nfs/dbraw/zinc/13/15/60/582131560.db2.gz XSMFOSXDTJHBFO-SDDRHHMPSA-N 1 2 298.387 -0.376 10 0 CBAELO CC(C)NC(=O)NC(=O)[C@H](C)[N@H+]1C[C@H]2OCCN(C)[C@H]2C1 ZINC000352094190 582131562 /nfs/dbraw/zinc/13/15/62/582131562.db2.gz XSMFOSXDTJHBFO-SDDRHHMPSA-N 1 2 298.387 -0.376 10 0 CBAELO Cn1cc[nH+]c1CN1CC[NH+]([C@@]2(C(=O)[O-])CCOC2)CC1 ZINC000886071787 584430467 /nfs/dbraw/zinc/43/04/67/584430467.db2.gz JBCLIJGBQYABQQ-AWEZNQCLSA-N 1 2 294.355 -0.219 10 0 CBAELO C[C@@H]1C[N@H+](C)C[C@H](C(=O)NC(C)(C)c2cn[nH]n2)O1 ZINC000898144657 584732280 /nfs/dbraw/zinc/73/22/80/584732280.db2.gz OXXSIYDSEGQGCO-RKDXNWHRSA-N 1 2 267.333 -0.125 10 0 CBAELO C[C@@H]1C[N@@H+](C)C[C@H](C(=O)NC(C)(C)c2cn[nH]n2)O1 ZINC000898144657 584732282 /nfs/dbraw/zinc/73/22/82/584732282.db2.gz OXXSIYDSEGQGCO-RKDXNWHRSA-N 1 2 267.333 -0.125 10 0 CBAELO C[C@@H]1C[N@H+](C)C[C@H](C(=O)NC(C)(C)c2c[nH]nn2)O1 ZINC000898144657 584732284 /nfs/dbraw/zinc/73/22/84/584732284.db2.gz OXXSIYDSEGQGCO-RKDXNWHRSA-N 1 2 267.333 -0.125 10 0 CBAELO C[C@@H]1C[N@@H+](C)C[C@H](C(=O)NC(C)(C)c2c[nH]nn2)O1 ZINC000898144657 584732286 /nfs/dbraw/zinc/73/22/86/584732286.db2.gz OXXSIYDSEGQGCO-RKDXNWHRSA-N 1 2 267.333 -0.125 10 0 CBAELO C[C@H](CNC(=O)C1=COCCO1)[NH+]1CCOCC1 ZINC000046269770 656012695 /nfs/dbraw/zinc/01/26/95/656012695.db2.gz MXNGMAAAAWIIHT-SNVBAGLBSA-N 1 2 256.302 -0.289 10 0 CBAELO COC(=O)[C@H]1C[N@H+](Cc2nc(N)nc(N)n2)C[C@H]1C ZINC000094997007 656062659 /nfs/dbraw/zinc/06/26/59/656062659.db2.gz JRNZRDBVVPHSHN-RQJHMYQMSA-N 1 2 266.305 -0.723 10 0 CBAELO COC(=O)[C@H]1C[N@@H+](Cc2nc(N)nc(N)n2)C[C@H]1C ZINC000094997007 656062663 /nfs/dbraw/zinc/06/26/63/656062663.db2.gz JRNZRDBVVPHSHN-RQJHMYQMSA-N 1 2 266.305 -0.723 10 0 CBAELO O=C(NC[C@H](O)C[NH+]1CCOCC1)OCC1CC1 ZINC000192901375 656101392 /nfs/dbraw/zinc/10/13/92/656101392.db2.gz BPHCXUVKTCJEMC-NSHDSACASA-N 1 2 258.318 -0.184 10 0 CBAELO COCC[N@@H+]1CCN(C(=O)c2n[nH]nc2C)C[C@H]1C ZINC000194145802 656103069 /nfs/dbraw/zinc/10/30/69/656103069.db2.gz WTNCTLCYJBANGX-SECBINFHSA-N 1 2 267.333 -0.094 10 0 CBAELO COCC[N@H+]1CCN(C(=O)c2n[nH]nc2C)C[C@H]1C ZINC000194145802 656103071 /nfs/dbraw/zinc/10/30/71/656103071.db2.gz WTNCTLCYJBANGX-SECBINFHSA-N 1 2 267.333 -0.094 10 0 CBAELO C[NH+]1CCN(C(=O)c2nn3c(c2F)OCC3)CC1 ZINC000223847044 656105675 /nfs/dbraw/zinc/10/56/75/656105675.db2.gz AFZYYURSPRNNON-UHFFFAOYSA-N 1 2 254.265 -0.198 10 0 CBAELO C[N@@H+]1CCN(C(=O)[C@@H]2CCc3n[nH]nc3C2)[C@H](CO)C1 ZINC000912739120 657328997 /nfs/dbraw/zinc/32/89/97/657328997.db2.gz QMOKNWHOOXRKFZ-ZJUUUORDSA-N 1 2 279.344 -0.956 10 0 CBAELO C[N@H+]1CCN(C(=O)[C@@H]2CCc3n[nH]nc3C2)[C@H](CO)C1 ZINC000912739120 657329003 /nfs/dbraw/zinc/32/90/03/657329003.db2.gz QMOKNWHOOXRKFZ-ZJUUUORDSA-N 1 2 279.344 -0.956 10 0 CBAELO C[C@@H]1CCCN(S(=O)(=O)NC[C@H]2C[N@H+](C)CCO2)C1 ZINC000376715090 230259013 /nfs/dbraw/zinc/25/90/13/230259013.db2.gz JDSANJVBKVGAID-NEPJUHHUSA-N 1 2 291.417 -0.117 10 0 CBAELO C[C@@H]1CCCN(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCO2)C1 ZINC000376715090 230259017 /nfs/dbraw/zinc/25/90/17/230259017.db2.gz JDSANJVBKVGAID-NEPJUHHUSA-N 1 2 291.417 -0.117 10 0 CBAELO CSCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027709 571769045 /nfs/dbraw/zinc/76/90/45/571769045.db2.gz MWAYJIAKVUBKKP-BDAKNGLRSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO CSCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000050027709 571769048 /nfs/dbraw/zinc/76/90/48/571769048.db2.gz MWAYJIAKVUBKKP-BDAKNGLRSA-N 1 2 286.357 -0.398 10 0 endogenous,in-man CBAELO CC(C)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000050027793 571769085 /nfs/dbraw/zinc/76/90/85/571769085.db2.gz BNQVUHQWZGTIBX-RKDXNWHRSA-N 1 2 254.290 -0.495 10 0 endogenous,in-man CBAELO CC(C)[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000050027793 571769088 /nfs/dbraw/zinc/76/90/88/571769088.db2.gz BNQVUHQWZGTIBX-RKDXNWHRSA-N 1 2 254.290 -0.495 10 0 endogenous,in-man CBAELO C[C@H](NC(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1)C(=O)N(C)C ZINC000341311319 299127343 /nfs/dbraw/zinc/12/73/43/299127343.db2.gz YCSQSMYKTGKNLW-SDDRHHMPSA-N 1 2 298.387 -0.422 10 0 CBAELO C[C@H](NC(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1)C(=O)N(C)C ZINC000341311319 299127345 /nfs/dbraw/zinc/12/73/45/299127345.db2.gz YCSQSMYKTGKNLW-SDDRHHMPSA-N 1 2 298.387 -0.422 10 0 CBAELO C[N@@H+]1CCO[C@H](CNC(=O)NCCCN2CCCC2=O)C1 ZINC000104799251 186024849 /nfs/dbraw/zinc/02/48/49/186024849.db2.gz VANOMONRAJGFSD-GFCCVEGCSA-N 1 2 298.387 -0.371 10 0 CBAELO C[N@H+]1CCO[C@H](CNC(=O)NCCCN2CCCC2=O)C1 ZINC000104799251 186024853 /nfs/dbraw/zinc/02/48/53/186024853.db2.gz VANOMONRAJGFSD-GFCCVEGCSA-N 1 2 298.387 -0.371 10 0 CBAELO CN1CCO[C@@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000105064908 186039590 /nfs/dbraw/zinc/03/95/90/186039590.db2.gz MLUVBTVZBQDXFW-NSHDSACASA-N 1 2 267.333 -0.487 10 0 CBAELO CN(C)C(=O)CCNC(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000105151470 186044076 /nfs/dbraw/zinc/04/40/76/186044076.db2.gz ZKLWIOJQMIWLGK-SNVBAGLBSA-N 1 2 272.349 -0.906 10 0 CBAELO CN(C)C(=O)CCNC(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000105151470 186044078 /nfs/dbraw/zinc/04/40/78/186044078.db2.gz ZKLWIOJQMIWLGK-SNVBAGLBSA-N 1 2 272.349 -0.906 10 0 CBAELO CC(C)(CNC(=O)[C@H]1CNC(=O)C1)[NH+]1CCOCC1 ZINC000110344731 282686896 /nfs/dbraw/zinc/68/68/96/282686896.db2.gz BIKFPTNGALSOQE-SNVBAGLBSA-N 1 2 269.345 -0.651 10 0 CBAELO NC(=S)c1nn(COCCO)c2nc[nH+]c(N)c12 ZINC000001888953 351306752 /nfs/dbraw/zinc/30/67/52/351306752.db2.gz PNMURGPVEPYPIO-UHFFFAOYSA-N 1 2 268.302 -0.991 10 0 CBAELO C[C@@H](NC(N)=O)C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000057291122 351552742 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ZINC000725270705 545083922 /nfs/dbraw/zinc/08/39/22/545083922.db2.gz QKXLJOXKPQXRFH-UHFFFAOYSA-N 1 2 259.287 -0.744 10 0 CBAELO CN1CCO[C@@H]2CN(C(=O)[C@H]3CC(F)(F)C[NH2+]3)C[C@@H]21 ZINC000262984876 290094171 /nfs/dbraw/zinc/09/41/71/290094171.db2.gz NBYIEXYIRFBHRR-KXUCPTDWSA-N 1 2 275.299 -0.475 10 0 CBAELO CN1CC[C@H](NC(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)C1=O ZINC000173893539 290205773 /nfs/dbraw/zinc/20/57/73/290205773.db2.gz WGXYUNMIADFHQB-NEPJUHHUSA-N 1 2 296.371 -0.667 10 0 CBAELO CC[NH2+][C@@H](CSc1n[nH]c(=O)n1CC)C(=O)OC ZINC000061607631 520104655 /nfs/dbraw/zinc/10/46/55/520104655.db2.gz LWKBMADBJAKJJN-ZETCQYMHSA-N 1 2 274.346 -0.166 10 0 CBAELO CC[N@H+](CC(=O)N1CC[NH+](C)CC1)C(C)(C)C(=O)[O-] ZINC000061177300 520312046 /nfs/dbraw/zinc/31/20/46/520312046.db2.gz LPERZGPFIRWVSG-UHFFFAOYSA-N 1 2 271.361 -0.055 10 0 CBAELO CC[N@@H+](CC(=O)N1CC[NH+](C)CC1)C(C)(C)C(=O)[O-] ZINC000061177300 520312050 /nfs/dbraw/zinc/31/20/50/520312050.db2.gz LPERZGPFIRWVSG-UHFFFAOYSA-N 1 2 271.361 -0.055 10 0 CBAELO COC(=O)[C@@H](C)[NH2+]C[C@H](O)COCCOC(C)C ZINC000049359434 523547469 /nfs/dbraw/zinc/54/74/69/523547469.db2.gz MLIFDESNGRJSCH-MNOVXSKESA-N 1 2 263.334 -0.060 10 0 CBAELO O=S(=O)(CCN1CC[NH2+]CC1)NCC(F)(F)F ZINC000049641340 527174174 /nfs/dbraw/zinc/17/41/74/527174174.db2.gz VUVASJACMDRLND-UHFFFAOYSA-N 1 2 275.296 -0.627 10 0 CBAELO CC(C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000014439793 571705782 /nfs/dbraw/zinc/70/57/82/571705782.db2.gz VLDVBZICYBVQHB-DTWKUNHWSA-N 1 2 254.290 -0.495 10 0 endogenous,in-man CBAELO CCN1C(=O)CN(C[N@@H+]2CCC[C@@H](NC(C)=O)C2)C1=O ZINC000122134945 582118550 /nfs/dbraw/zinc/11/85/50/582118550.db2.gz KXKHZKMFLZEHRE-LLVKDONJSA-N 1 2 282.344 -0.172 10 0 CBAELO CCN1C(=O)CN(C[N@H+]2CCC[C@@H](NC(C)=O)C2)C1=O ZINC000122134945 582118551 /nfs/dbraw/zinc/11/85/51/582118551.db2.gz KXKHZKMFLZEHRE-LLVKDONJSA-N 1 2 282.344 -0.172 10 0 CBAELO Cn1cc[nH+]c1CN1CC[NH+]([C@]2(C(=O)[O-])CCOC2)CC1 ZINC000886071788 584430408 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