smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)s1 ZINC000120501719 442084541 /nfs/dbraw/zinc/08/45/41/442084541.db2.gz NNLANSLOXPQSMT-UHFFFAOYSA-N 1 2 325.401 1.380 10 30 EDEELO COCC[N@@H+]1CCN(S(=O)(=O)c2ccc(F)cc2C#N)C[C@@H]1C ZINC000152027824 442155824 /nfs/dbraw/zinc/15/58/24/442155824.db2.gz SEJBAOPHUQCWOE-LBPRGKRZSA-N 1 2 341.408 1.039 10 30 EDEELO COCC[N@H+]1CCN(S(=O)(=O)c2ccc(F)cc2C#N)C[C@@H]1C ZINC000152027824 442155830 /nfs/dbraw/zinc/15/58/30/442155830.db2.gz SEJBAOPHUQCWOE-LBPRGKRZSA-N 1 2 341.408 1.039 10 30 EDEELO Cn1cc([C@H]2CC[N@@H+]([C@@H]3CCN(c4sccc4C#N)C3=O)C2)cn1 ZINC000177081603 442294532 /nfs/dbraw/zinc/29/45/32/442294532.db2.gz PEHATMHPHAEFNU-DZGCQCFKSA-N 1 2 341.440 1.948 10 30 EDEELO Cn1cc([C@H]2CC[N@H+]([C@@H]3CCN(c4sccc4C#N)C3=O)C2)cn1 ZINC000177081603 442294535 /nfs/dbraw/zinc/29/45/35/442294535.db2.gz PEHATMHPHAEFNU-DZGCQCFKSA-N 1 2 341.440 1.948 10 30 EDEELO N#CC1(C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)CCOCC1 ZINC000171764520 442379044 /nfs/dbraw/zinc/37/90/44/442379044.db2.gz ZOVBTZOHXGTZJI-QGZVFWFLSA-N 1 2 343.427 1.185 10 30 EDEELO N#Cc1ccc(OCCC[N@H+]2CCC[C@H]2c2nc(C(N)=O)no2)cc1 ZINC000328651890 444414885 /nfs/dbraw/zinc/41/48/85/444414885.db2.gz WDRNELUDUPGJHM-AWEZNQCLSA-N 1 2 341.371 1.646 10 30 EDEELO N#Cc1ccc(OCCC[N@@H+]2CCC[C@H]2c2nc(C(N)=O)no2)cc1 ZINC000328651890 444414887 /nfs/dbraw/zinc/41/48/87/444414887.db2.gz WDRNELUDUPGJHM-AWEZNQCLSA-N 1 2 341.371 1.646 10 30 EDEELO C=CCN(CC=C)C(=O)[C@@H](C)[NH+]1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000105864414 527627717 /nfs/dbraw/zinc/62/77/17/527627717.db2.gz UNMOZTBTHVZUAM-LSDHHAIUSA-N 1 2 347.463 1.646 10 30 EDEELO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000105279842 441246474 /nfs/dbraw/zinc/24/64/74/441246474.db2.gz LUTXEWKOJQBBLZ-MRXNPFEDSA-N 1 2 348.403 1.623 10 30 EDEELO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000105279842 441246476 /nfs/dbraw/zinc/24/64/76/441246476.db2.gz LUTXEWKOJQBBLZ-MRXNPFEDSA-N 1 2 348.403 1.623 10 30 EDEELO C=CCNc1ncc(C(=O)N2CC[N@@H+](CCOCC)[C@@H](C)C2)s1 ZINC000129048631 442299679 /nfs/dbraw/zinc/29/96/79/442299679.db2.gz ODSNLKAJMBLYJB-ZDUSSCGKSA-N 1 2 338.477 1.924 10 30 EDEELO C=CCNc1ncc(C(=O)N2CC[N@H+](CCOCC)[C@@H](C)C2)s1 ZINC000129048631 442299680 /nfs/dbraw/zinc/29/96/80/442299680.db2.gz ODSNLKAJMBLYJB-ZDUSSCGKSA-N 1 2 338.477 1.924 10 30 EDEELO C=CCNC(=O)CNC(=O)N[C@@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000180723833 442652119 /nfs/dbraw/zinc/65/21/19/442652119.db2.gz GMKWSZWZPYGMMG-ZDUSSCGKSA-N 1 2 327.388 1.535 10 30 EDEELO C=CCNC(=O)CNC(=O)N[C@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000180723847 442652151 /nfs/dbraw/zinc/65/21/51/442652151.db2.gz GMKWSZWZPYGMMG-CYBMUJFWSA-N 1 2 327.388 1.535 10 30 EDEELO C=CCN(CCOC)C(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000189361165 442929108 /nfs/dbraw/zinc/92/91/08/442929108.db2.gz VJFWWIDCLHASGS-AWEZNQCLSA-N 1 2 348.451 1.331 10 30 EDEELO C=CCN(CCOC)C(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000189361165 442929112 /nfs/dbraw/zinc/92/91/12/442929112.db2.gz VJFWWIDCLHASGS-AWEZNQCLSA-N 1 2 348.451 1.331 10 30 EDEELO [NH3+]CCc1ccc(S(=O)(=O)N=C(O)NC2CCCCC2)cc1 ZINC000039291968 527196519 /nfs/dbraw/zinc/19/65/19/527196519.db2.gz NYLHFSLGOJDWNQ-UHFFFAOYSA-N 1 2 325.434 1.713 10 30 in-vitro EDEELO CNc1cc(N2CCC[C@H]2CNC(=O)c2cc(C#N)cn2C)nc[nH+]1 ZINC000176198315 442189377 /nfs/dbraw/zinc/18/93/77/442189377.db2.gz ITHVETVIMZHABE-ZDUSSCGKSA-N 1 2 339.403 1.127 10 30 EDEELO CNc1cc(N2CCC[C@H]2CNC(=O)c2cc(C#N)cn2C)[nH+]cn1 ZINC000176198315 442189383 /nfs/dbraw/zinc/18/93/83/442189383.db2.gz ITHVETVIMZHABE-ZDUSSCGKSA-N 1 2 339.403 1.127 10 30 EDEELO C=CCc1ccc(OCC(=O)NC[C@H]2C[N@H+](C)CCO2)c(OC)c1 ZINC000194636458 442928847 /nfs/dbraw/zinc/92/88/47/442928847.db2.gz SQZWRMJWCRPUNT-HNNXBMFYSA-N 1 2 334.416 1.249 10 30 EDEELO C=CCc1ccc(OCC(=O)NC[C@H]2C[N@@H+](C)CCO2)c(OC)c1 ZINC000194636458 442928852 /nfs/dbraw/zinc/92/88/52/442928852.db2.gz SQZWRMJWCRPUNT-HNNXBMFYSA-N 1 2 334.416 1.249 10 30 EDEELO N#CCCn1cc(C(=O)C[N@H+]2C[C@H](O)C[C@@H]2CO)c2ccccc21 ZINC000184721464 443066520 /nfs/dbraw/zinc/06/65/20/443066520.db2.gz LJEBBLHCNLXSGY-ZIAGYGMSSA-N 1 2 327.384 1.165 10 30 EDEELO N#CCCn1cc(C(=O)C[N@@H+]2C[C@H](O)C[C@@H]2CO)c2ccccc21 ZINC000184721464 443066523 /nfs/dbraw/zinc/06/65/23/443066523.db2.gz LJEBBLHCNLXSGY-ZIAGYGMSSA-N 1 2 327.384 1.165 10 30 EDEELO C=CCOc1ccccc1CNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000173862026 526940603 /nfs/dbraw/zinc/94/06/03/526940603.db2.gz GBPPFWDVUAVRBH-KRWDZBQOSA-N 1 2 345.443 1.868 10 30 EDEELO CO[C@@H]1C[C@H](c2[nH]cc[nH+]2)N(S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000888077613 590934003 /nfs/dbraw/zinc/93/40/03/590934003.db2.gz LOVQMIJCDKBDDT-TZMCWYRMSA-N 1 2 332.385 1.432 10 30 EDEELO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000246370560 139105946 /nfs/dbraw/zinc/10/59/46/139105946.db2.gz HHUFCDKTWSXKJB-NVXWUHKLSA-N 1 2 339.399 1.776 10 30 EDEELO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000246370560 139105947 /nfs/dbraw/zinc/10/59/47/139105947.db2.gz HHUFCDKTWSXKJB-NVXWUHKLSA-N 1 2 339.399 1.776 10 30 EDEELO C=CCOCCCC(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000173448533 441753297 /nfs/dbraw/zinc/75/32/97/441753297.db2.gz OXMDRPREMYJSEY-AWEZNQCLSA-N 1 2 333.436 1.586 10 30 EDEELO C=CCOCCCC(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000173448533 441753305 /nfs/dbraw/zinc/75/33/05/441753305.db2.gz OXMDRPREMYJSEY-AWEZNQCLSA-N 1 2 333.436 1.586 10 30 EDEELO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2cc(C#N)cn2C)CC1 ZINC000176086026 442174014 /nfs/dbraw/zinc/17/40/14/442174014.db2.gz HNWKFXZBFCTAFH-UHFFFAOYSA-N 1 2 340.431 1.205 10 30 EDEELO CCCC(=O)N[C@H]1CCC[N@H+](CC(=O)Nc2ccc(C#N)cc2)C1 ZINC000170652148 442242685 /nfs/dbraw/zinc/24/26/85/442242685.db2.gz UEFNIYIZCQTXRB-INIZCTEOSA-N 1 2 328.416 1.877 10 30 EDEELO CCCC(=O)N[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(C#N)cc2)C1 ZINC000170652148 442242687 /nfs/dbraw/zinc/24/26/87/442242687.db2.gz UEFNIYIZCQTXRB-INIZCTEOSA-N 1 2 328.416 1.877 10 30 EDEELO C=C(C)COCCNC(=O)NC[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000131285876 526641234 /nfs/dbraw/zinc/64/12/34/526641234.db2.gz RYAVHTKMPGFGLF-CQSZACIVSA-N 1 2 348.451 1.379 10 30 EDEELO C=C(C)COCCNC(=O)NC[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000131285876 526641242 /nfs/dbraw/zinc/64/12/42/526641242.db2.gz RYAVHTKMPGFGLF-CQSZACIVSA-N 1 2 348.451 1.379 10 30 EDEELO CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000194604977 442921829 /nfs/dbraw/zinc/92/18/29/442921829.db2.gz VMTQLBPWTLLOLX-DOTOQJQBSA-N 1 2 331.416 1.408 10 30 EDEELO CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000194604977 442921833 /nfs/dbraw/zinc/92/18/33/442921833.db2.gz VMTQLBPWTLLOLX-DOTOQJQBSA-N 1 2 331.416 1.408 10 30 EDEELO CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)OC ZINC000249710153 443000534 /nfs/dbraw/zinc/00/05/34/443000534.db2.gz DCMKVIMUSYKOEH-FPCVCCKLSA-N 1 2 335.448 1.801 10 30 EDEELO CCN(C[C@H](C)C#N)C(=O)C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)OC ZINC000249710153 443000537 /nfs/dbraw/zinc/00/05/37/443000537.db2.gz DCMKVIMUSYKOEH-FPCVCCKLSA-N 1 2 335.448 1.801 10 30 EDEELO Cc1ccc([C@@H]2C(=O)C3=C(O[C@H](NCC[NH+](C)C)C=N3)C2=O)cc1F ZINC000584654737 448589978 /nfs/dbraw/zinc/58/99/78/448589978.db2.gz AZBNSLJCQYXAPI-UONOGXRCSA-N 1 2 345.374 1.159 10 30 EDEELO Cc1ccc([C@@H]2C(=O)C3=C(O[C@H]([NH2+]CCN(C)C)C=N3)C2=O)cc1F ZINC000584654737 448589985 /nfs/dbraw/zinc/58/99/85/448589985.db2.gz AZBNSLJCQYXAPI-UONOGXRCSA-N 1 2 345.374 1.159 10 30 EDEELO N#Cc1ccc([C@@H]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)cc1 ZINC000616603871 450455654 /nfs/dbraw/zinc/45/56/54/450455654.db2.gz RODOTGMFAXTYOT-KRWDZBQOSA-N 1 2 327.409 1.893 10 30 EDEELO Cn1cc([C@H]2CC[N@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)cn1 ZINC000156760554 205121970 /nfs/dbraw/zinc/12/19/70/205121970.db2.gz SGVWSWGGFHATSS-HNNXBMFYSA-N 1 2 344.440 1.555 10 30 EDEELO Cn1cc([C@H]2CC[N@@H+](CCS(=O)(=O)c3cccc(C#N)c3)C2)cn1 ZINC000156760554 205121974 /nfs/dbraw/zinc/12/19/74/205121974.db2.gz SGVWSWGGFHATSS-HNNXBMFYSA-N 1 2 344.440 1.555 10 30 EDEELO C=C(C)CN(CC)C(=O)C[N@@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893414 441311176 /nfs/dbraw/zinc/31/11/76/441311176.db2.gz UXFAQNRTXGXRPC-KRWDZBQOSA-N 1 2 334.464 1.625 10 30 EDEELO C=C(C)CN(CC)C(=O)C[N@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893414 441311178 /nfs/dbraw/zinc/31/11/78/441311178.db2.gz UXFAQNRTXGXRPC-KRWDZBQOSA-N 1 2 334.464 1.625 10 30 EDEELO CC(C)N1CCO[C@H](C[NH+]2CCN(C[C@H](C#N)CCC#N)CC2)C1 ZINC000105903223 441313184 /nfs/dbraw/zinc/31/31/84/441313184.db2.gz TWKBTHDIQNYVTG-ZWKOTPCHSA-N 1 2 333.480 1.157 10 30 EDEELO C=CCc1ccc(OCC(=O)NC[C@@H]2C[N@H+](C)CCO2)c(OC)c1 ZINC000194636442 442929286 /nfs/dbraw/zinc/92/92/86/442929286.db2.gz SQZWRMJWCRPUNT-OAHLLOKOSA-N 1 2 334.416 1.249 10 30 EDEELO C=CCc1ccc(OCC(=O)NC[C@@H]2C[N@@H+](C)CCO2)c(OC)c1 ZINC000194636442 442929288 /nfs/dbraw/zinc/92/92/88/442929288.db2.gz SQZWRMJWCRPUNT-OAHLLOKOSA-N 1 2 334.416 1.249 10 30 EDEELO CN(C[C@H]1C[N@H+](C)CCO1)c1ncc(Br)cc1C#N ZINC000590689225 449247825 /nfs/dbraw/zinc/24/78/25/449247825.db2.gz MWMGKLNNWWABRW-GFCCVEGCSA-N 1 2 325.210 1.483 10 30 EDEELO CN(C[C@H]1C[N@@H+](C)CCO1)c1ncc(Br)cc1C#N ZINC000590689225 449247830 /nfs/dbraw/zinc/24/78/30/449247830.db2.gz MWMGKLNNWWABRW-GFCCVEGCSA-N 1 2 325.210 1.483 10 30 EDEELO C=C(C)CN(CC)C(=O)C[NH+]1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000105864165 526522223 /nfs/dbraw/zinc/52/22/23/526522223.db2.gz DAINXMRQEAOGCK-AWEZNQCLSA-N 1 2 335.452 1.481 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@H](C)[NH+]1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000105864423 526541837 /nfs/dbraw/zinc/54/18/37/526541837.db2.gz LPTTWFGPBWPXNU-GJZGRUSLSA-N 1 2 349.479 1.870 10 30 EDEELO CC[C@@H](O)CN1CC[NH+](CCC(=O)Nc2cccc(C#N)c2)CC1 ZINC000173460483 529228993 /nfs/dbraw/zinc/22/89/93/529228993.db2.gz IPVUJMIHJUBTDV-QGZVFWFLSA-N 1 2 330.432 1.275 10 30 EDEELO C=CCCCC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000175703075 442108673 /nfs/dbraw/zinc/10/86/73/442108673.db2.gz UFLBNJIWEQNMJN-QGZVFWFLSA-N 1 2 332.444 1.927 10 30 EDEELO C#CCSCCNC(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000175218229 697704020 /nfs/dbraw/zinc/70/40/20/697704020.db2.gz MRSPWBMWOSMNNZ-ZDUSSCGKSA-N 1 2 348.476 1.153 10 30 EDEELO C#CCSCCNC(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000175218229 697704023 /nfs/dbraw/zinc/70/40/23/697704023.db2.gz MRSPWBMWOSMNNZ-ZDUSSCGKSA-N 1 2 348.476 1.153 10 30 EDEELO CCOCC[N@@H+]1CCN(C(=O)c2ccc(C#N)c(O)c2)C[C@H]1CC ZINC000188513901 266277481 /nfs/dbraw/zinc/27/74/81/266277481.db2.gz KGOLLOFMCOKXFE-MRXNPFEDSA-N 1 2 331.416 1.837 10 30 EDEELO CCOCC[N@H+]1CCN(C(=O)c2ccc(C#N)c(O)c2)C[C@H]1CC ZINC000188513901 266277495 /nfs/dbraw/zinc/27/74/95/266277495.db2.gz KGOLLOFMCOKXFE-MRXNPFEDSA-N 1 2 331.416 1.837 10 30 EDEELO C=CCN(CC[N@@H+](C)Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000160541988 441894943 /nfs/dbraw/zinc/89/49/43/441894943.db2.gz 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C#CCSCCNC(=O)N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000154784084 442356588 /nfs/dbraw/zinc/35/65/88/442356588.db2.gz CMGWRUSZDMIRJO-UHFFFAOYSA-N 1 2 349.504 1.231 10 30 EDEELO COC[C@@H](c1ccc(/C=N/NO)cc1)[N@H+](C)CC(=O)OC(C)(C)C ZINC000584642236 448588635 /nfs/dbraw/zinc/58/86/35/448588635.db2.gz DWGQIFIZYITNPT-ZNBBLSJYSA-N 1 2 337.420 1.960 10 30 EDEELO COC[C@@H](c1ccc(/C=N/NO)cc1)[N@@H+](C)CC(=O)OC(C)(C)C ZINC000584642236 448588640 /nfs/dbraw/zinc/58/86/40/448588640.db2.gz DWGQIFIZYITNPT-ZNBBLSJYSA-N 1 2 337.420 1.960 10 30 EDEELO CN(C)c1[nH+]cccc1O[C@@H]1CCN(C(=O)c2ccc(C#N)nc2)C1 ZINC000372534609 282327580 /nfs/dbraw/zinc/32/75/80/282327580.db2.gz WXJDXDDKYALNOR-OAHLLOKOSA-N 1 2 337.383 1.708 10 30 EDEELO CC[C@H](O)CN1CC[NH+](CCC(=O)Nc2ccccc2C#N)CC1 ZINC000118856914 138312951 /nfs/dbraw/zinc/31/29/51/138312951.db2.gz RIDJLXVBBAMNAU-INIZCTEOSA-N 1 2 330.432 1.275 10 30 EDEELO Cc1cc(C)n(C[C@H]2C[N@H+](C[C@H](O)c3ccc(C#N)cc3)CCO2)n1 ZINC000127475088 205102002 /nfs/dbraw/zinc/10/20/02/205102002.db2.gz ZTRROJNILHLIIN-MOPGFXCFSA-N 1 2 340.427 1.806 10 30 EDEELO Cc1cc(C)n(C[C@H]2C[N@@H+](C[C@H](O)c3ccc(C#N)cc3)CCO2)n1 ZINC000127475088 205102007 /nfs/dbraw/zinc/10/20/07/205102007.db2.gz ZTRROJNILHLIIN-MOPGFXCFSA-N 1 2 340.427 1.806 10 30 EDEELO N#CCNC(=O)C[N@@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161140128 206331632 /nfs/dbraw/zinc/33/16/32/206331632.db2.gz VHCYXUHEVREYGD-CHWSQXEVSA-N 1 2 327.306 1.453 10 30 EDEELO N#CCNC(=O)C[N@H+]1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161140128 206331634 /nfs/dbraw/zinc/33/16/34/206331634.db2.gz VHCYXUHEVREYGD-CHWSQXEVSA-N 1 2 327.306 1.453 10 30 EDEELO COc1cc(C#N)ccc1OCC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000177745926 207389090 /nfs/dbraw/zinc/38/90/90/207389090.db2.gz FKMBOYQUYGRVLJ-OAHLLOKOSA-N 1 2 340.383 1.833 10 30 EDEELO C=CCN(CC=C)C(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000173428559 441747685 /nfs/dbraw/zinc/74/76/85/441747685.db2.gz DHXQXXGQBUILBX-AWEZNQCLSA-N 1 2 330.436 1.871 10 30 EDEELO C=CCN(CC=C)C(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000173428559 441747688 /nfs/dbraw/zinc/74/76/88/441747688.db2.gz DHXQXXGQBUILBX-AWEZNQCLSA-N 1 2 330.436 1.871 10 30 EDEELO C#CCOc1ccc(C(=O)N2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)cc1 ZINC000173810960 527097375 /nfs/dbraw/zinc/09/73/75/527097375.db2.gz ODGPEDXQGCQZNA-YJBOKZPZSA-N 1 2 328.412 1.491 10 30 EDEELO Cc1noc([C@H](C)N2CC[NH+](C[C@@H](O)c3ccc(C#N)cc3)CC2)n1 ZINC000127443098 597779157 /nfs/dbraw/zinc/77/91/57/597779157.db2.gz NMGDTKMCSNAOIM-SUMWQHHRSA-N 1 2 341.415 1.662 10 30 EDEELO COCCN(Cc1ccc(C#N)cc1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000104797346 441210398 /nfs/dbraw/zinc/21/03/98/441210398.db2.gz LGPAGAXIBMGQNA-KRWDZBQOSA-N 1 2 346.431 1.047 10 30 EDEELO COCCN(Cc1ccc(C#N)cc1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000104797346 441210404 /nfs/dbraw/zinc/21/04/04/441210404.db2.gz LGPAGAXIBMGQNA-KRWDZBQOSA-N 1 2 346.431 1.047 10 30 EDEELO C[C@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)C[C@@H]1[NH+]1CCOCC1 ZINC000121364786 442208896 /nfs/dbraw/zinc/20/88/96/442208896.db2.gz IPTDXIUNWYXXFV-NHYWBVRUSA-N 1 2 335.354 1.629 10 30 EDEELO CN(C)c1[nH+]cccc1O[C@H]1CCN(C(=O)c2ccc(C#N)nc2)C1 ZINC000372534608 447117754 /nfs/dbraw/zinc/11/77/54/447117754.db2.gz WXJDXDDKYALNOR-HNNXBMFYSA-N 1 2 337.383 1.708 10 30 EDEELO C=CCN(CC=C)C(=O)[C@@H](C)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000105869685 527626908 /nfs/dbraw/zinc/62/69/08/527626908.db2.gz UQEHRMFOMPVKID-QGZVFWFLSA-N 1 2 345.491 1.517 10 30 EDEELO C=CCN(CC=C)C(=O)[C@@H](C)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000105869685 527626911 /nfs/dbraw/zinc/62/69/11/527626911.db2.gz UQEHRMFOMPVKID-QGZVFWFLSA-N 1 2 345.491 1.517 10 30 EDEELO N#Cc1ccc(C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)nc1 ZINC000107596167 595377513 /nfs/dbraw/zinc/37/75/13/595377513.db2.gz XMEFBGWXUNXCOE-GOSISDBHSA-N 1 2 336.395 1.445 10 30 EDEELO COc1cc(C#N)ccc1C[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000120859383 442142440 /nfs/dbraw/zinc/14/24/40/442142440.db2.gz QJAYPJIGRAJJKC-UHFFFAOYSA-N 1 2 349.398 1.327 10 30 EDEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2CCC[C@@H](n3cncn3)C2)c1 ZINC000128644228 442279491 /nfs/dbraw/zinc/27/94/91/442279491.db2.gz UFPHFDYFAQYFNY-OAHLLOKOSA-N 1 2 345.428 1.261 10 30 EDEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2CCC[C@@H](n3cncn3)C2)c1 ZINC000128644228 442279493 /nfs/dbraw/zinc/27/94/93/442279493.db2.gz UFPHFDYFAQYFNY-OAHLLOKOSA-N 1 2 345.428 1.261 10 30 EDEELO CCN(CCC#N)C(=O)C[NH+]1CCN(c2nc3ccccc3o2)CC1 ZINC000171559774 442357461 /nfs/dbraw/zinc/35/74/61/442357461.db2.gz GCELPZQDLILLBY-UHFFFAOYSA-N 1 2 341.415 1.712 10 30 EDEELO CC(C)c1[nH+]c2c(n1C)CCN(CC(=O)N(CCC#N)CCC#N)C2 ZINC000106371963 528326716 /nfs/dbraw/zinc/32/67/16/528326716.db2.gz ODZDYDGUXLONTQ-UHFFFAOYSA-N 1 2 342.447 1.558 10 30 EDEELO N#Cc1ccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c(F)c1 ZINC000105816998 204164759 /nfs/dbraw/zinc/16/47/59/204164759.db2.gz LALPXGVAZGFODK-UHFFFAOYSA-N 1 2 337.362 1.457 10 30 EDEELO CC(C)[C@H](Oc1ccccc1C#N)C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000080337811 441162673 /nfs/dbraw/zinc/16/26/73/441162673.db2.gz MBDVJZOUHYZFDR-YJBOKZPZSA-N 1 2 345.443 1.799 10 30 EDEELO C[N@@H+]1CCO[C@H](CNC(=O)N(Cc2ccc(C#N)cc2)C2CC2)C1 ZINC000171707004 442372110 /nfs/dbraw/zinc/37/21/10/442372110.db2.gz QEGMPUWCUCPXMI-QGZVFWFLSA-N 1 2 328.416 1.563 10 30 EDEELO C[N@H+]1CCO[C@H](CNC(=O)N(Cc2ccc(C#N)cc2)C2CC2)C1 ZINC000171707004 442372112 /nfs/dbraw/zinc/37/21/12/442372112.db2.gz QEGMPUWCUCPXMI-QGZVFWFLSA-N 1 2 328.416 1.563 10 30 EDEELO N#CC1(C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)CCOCC1 ZINC000171764524 442378914 /nfs/dbraw/zinc/37/89/14/442378914.db2.gz ZOVBTZOHXGTZJI-KRWDZBQOSA-N 1 2 343.427 1.185 10 30 EDEELO N#Cc1ccc(S(=O)(=O)CCN2CC[N@@H+]3CCCC[C@H]3C2)cc1 ZINC000248334712 139160317 /nfs/dbraw/zinc/16/03/17/139160317.db2.gz GFRKVAIMCBZITF-INIZCTEOSA-N 1 2 333.457 1.502 10 30 EDEELO N#Cc1ccc(S(=O)(=O)CCN2CC[N@H+]3CCCC[C@H]3C2)cc1 ZINC000248334712 139160318 /nfs/dbraw/zinc/16/03/18/139160318.db2.gz GFRKVAIMCBZITF-INIZCTEOSA-N 1 2 333.457 1.502 10 30 EDEELO Cc1nnc([C@@H]2C[N@H+](CCC(=O)Nc3cccc(C#N)c3)CCO2)[nH]1 ZINC000173656003 441816037 /nfs/dbraw/zinc/81/60/37/441816037.db2.gz LZDCNGGJXGHPQH-HNNXBMFYSA-N 1 2 340.387 1.387 10 30 EDEELO Cc1nnc([C@@H]2C[N@@H+](CCC(=O)Nc3cccc(C#N)c3)CCO2)[nH]1 ZINC000173656003 441816040 /nfs/dbraw/zinc/81/60/40/441816040.db2.gz LZDCNGGJXGHPQH-HNNXBMFYSA-N 1 2 340.387 1.387 10 30 EDEELO CC(C)(Oc1ccc(C#N)cc1)C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000162033775 442057885 /nfs/dbraw/zinc/05/78/85/442057885.db2.gz WGHONTKGTQXNHY-INIZCTEOSA-N 1 2 343.427 1.649 10 30 EDEELO COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1CC(=O)N(CCC#N)CCC#N ZINC000193970857 442821384 /nfs/dbraw/zinc/82/13/84/442821384.db2.gz CZFIFNMEMXZXNM-JYJNAYRXSA-N 1 2 346.431 1.448 10 30 EDEELO COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1CC(=O)N(CCC#N)CCC#N ZINC000193970857 442821389 /nfs/dbraw/zinc/82/13/89/442821389.db2.gz CZFIFNMEMXZXNM-JYJNAYRXSA-N 1 2 346.431 1.448 10 30 EDEELO CCCCCCCS(=O)(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC000249512597 442980312 /nfs/dbraw/zinc/98/03/12/442980312.db2.gz IMRXMAZUUAWVAT-CVEARBPZSA-N 1 2 332.510 1.939 10 30 EDEELO Cc1oc(NC(=O)CN2C[C@H]([NH+]3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246391457 139106736 /nfs/dbraw/zinc/10/67/36/139106736.db2.gz IWZLBBCHZCBLNG-LRDDRELGSA-N 1 2 346.431 1.359 10 30 EDEELO Cc1oc(NC(=O)C[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246391457 139106737 /nfs/dbraw/zinc/10/67/37/139106737.db2.gz IWZLBBCHZCBLNG-LRDDRELGSA-N 1 2 346.431 1.359 10 30 EDEELO Cc1oc(NC(=O)C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c(C#N)c1C ZINC000246391457 139106738 /nfs/dbraw/zinc/10/67/38/139106738.db2.gz IWZLBBCHZCBLNG-LRDDRELGSA-N 1 2 346.431 1.359 10 30 EDEELO C[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@H]1[NH+]1CCOCC1 ZINC000246447267 139108782 /nfs/dbraw/zinc/10/87/82/139108782.db2.gz IHOGWKJRIWOPOJ-RHSMWYFYSA-N 1 2 349.456 1.041 10 30 EDEELO CCOCC[N@@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2)C[C@H]1C ZINC000117521450 221073158 /nfs/dbraw/zinc/07/31/58/221073158.db2.gz PODDXFZXSIGADD-CQSZACIVSA-N 1 2 344.415 1.066 10 30 EDEELO CCOCC[N@H+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2)C[C@H]1C ZINC000117521450 221073160 /nfs/dbraw/zinc/07/31/60/221073160.db2.gz PODDXFZXSIGADD-CQSZACIVSA-N 1 2 344.415 1.066 10 30 EDEELO C=CCN(CC=C)C(=O)C[N@@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893106 441310079 /nfs/dbraw/zinc/31/00/79/441310079.db2.gz CMTTTZAFUGPROE-KRWDZBQOSA-N 1 2 332.448 1.401 10 30 EDEELO C=CCN(CC=C)C(=O)C[N@H+]1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893106 441310082 /nfs/dbraw/zinc/31/00/82/441310082.db2.gz CMTTTZAFUGPROE-KRWDZBQOSA-N 1 2 332.448 1.401 10 30 EDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)c2ccc(C#N)cc2)nc[nH+]1 ZINC000173407939 441737851 /nfs/dbraw/zinc/73/78/51/441737851.db2.gz UJDKTMOTMWDRFQ-OAHLLOKOSA-N 1 2 336.399 1.789 10 30 EDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)c2ccc(C#N)cc2)[nH+]cn1 ZINC000173407939 441737857 /nfs/dbraw/zinc/73/78/57/441737857.db2.gz UJDKTMOTMWDRFQ-OAHLLOKOSA-N 1 2 336.399 1.789 10 30 EDEELO N#Cc1ccc2c(c1)[C@@H](c1ccc(C[NH+]3CCOCC3)cn1)C(=O)N2 ZINC000136032345 442647435 /nfs/dbraw/zinc/64/74/35/442647435.db2.gz RDXUCTYBYOIJGA-SFHVURJKSA-N 1 2 334.379 1.869 10 30 EDEELO N#Cc1cc(C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)ccn1 ZINC000193173452 442719872 /nfs/dbraw/zinc/71/98/72/442719872.db2.gz VFPCEFQEUOYENV-GOSISDBHSA-N 1 2 336.395 1.445 10 30 EDEELO C[C@@H](C#N)Oc1ccccc1NC(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000184361177 443015469 /nfs/dbraw/zinc/01/54/69/443015469.db2.gz JQXYWYLHGDCWJI-KBPBESRZSA-N 1 2 332.404 1.820 10 30 EDEELO N#Cc1cccc(OCCC[N@H+]2CCC[C@@H]2c2nc(C(N)=O)no2)c1 ZINC000328645662 444411837 /nfs/dbraw/zinc/41/18/37/444411837.db2.gz SGAGFPIAZHHBKD-CQSZACIVSA-N 1 2 341.371 1.646 10 30 EDEELO N#Cc1cccc(OCCC[N@@H+]2CCC[C@@H]2c2nc(C(N)=O)no2)c1 ZINC000328645662 444411841 /nfs/dbraw/zinc/41/18/41/444411841.db2.gz SGAGFPIAZHHBKD-CQSZACIVSA-N 1 2 341.371 1.646 10 30 EDEELO CO[C@@H]1C[C@H](c2[nH]cc[nH+]2)N(CC(=O)N(C)C2(C#N)CCCCC2)C1 ZINC000888077683 590933953 /nfs/dbraw/zinc/93/39/53/590933953.db2.gz PBGBTQSFOSGELW-HUUCEWRRSA-N 1 2 345.447 1.856 10 30 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10 30 EDEELO CC[C@H]1CN(S(=O)(=O)c2ccccc2C#N)CC[N@@H+]1CCOC ZINC000117372535 221058565 /nfs/dbraw/zinc/05/85/65/221058565.db2.gz DAQAAOPLPGMOBY-HNNXBMFYSA-N 1 2 337.445 1.290 10 30 EDEELO CC[C@H]1CN(S(=O)(=O)c2ccccc2C#N)CC[N@H+]1CCOC ZINC000117372535 221058568 /nfs/dbraw/zinc/05/85/68/221058568.db2.gz DAQAAOPLPGMOBY-HNNXBMFYSA-N 1 2 337.445 1.290 10 30 EDEELO CC(=O)N[C@H]1CCC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C1 ZINC000173540168 441784433 /nfs/dbraw/zinc/78/44/33/441784433.db2.gz DZPQGODMPQZZPV-HNNXBMFYSA-N 1 2 325.372 1.709 10 30 EDEELO CC(=O)N[C@H]1CCC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C1 ZINC000173540168 441784440 /nfs/dbraw/zinc/78/44/40/441784440.db2.gz DZPQGODMPQZZPV-HNNXBMFYSA-N 1 2 325.372 1.709 10 30 EDEELO CCn1cc([C@H]2CN(Cc3c[nH+]c4ccc(C#N)cn34)CCO2)cn1 ZINC000191696557 442492115 /nfs/dbraw/zinc/49/21/15/442492115.db2.gz BBXHZHYLEOXENW-QGZVFWFLSA-N 1 2 336.399 1.996 10 30 EDEELO COc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000185689164 443239342 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N#CC1(NC(=O)C[N@H+]2CC[C@H](Oc3cccnc3)C2)CCCCC1 ZINC000152554011 442225292 /nfs/dbraw/zinc/22/52/92/442225292.db2.gz AUMCWCFDRRTBHC-INIZCTEOSA-N 1 2 328.416 1.877 10 30 EDEELO Cc1nc(C[N@@H+]2CCCN(C(=O)C3(C#N)CCOCC3)CC2)cs1 ZINC000171764536 442379036 /nfs/dbraw/zinc/37/90/36/442379036.db2.gz VNLYPKXGVWXQLL-UHFFFAOYSA-N 1 2 348.472 1.806 10 30 EDEELO Cc1nc(C[N@H+]2CCCN(C(=O)C3(C#N)CCOCC3)CC2)cs1 ZINC000171764536 442379039 /nfs/dbraw/zinc/37/90/39/442379039.db2.gz VNLYPKXGVWXQLL-UHFFFAOYSA-N 1 2 348.472 1.806 10 30 EDEELO Cc1ccc([C@H]2C(=O)C3=C(OCC(=NCC[NH+](C)C)N3)C2=O)cc1F ZINC000584654781 448590389 /nfs/dbraw/zinc/59/03/89/448590389.db2.gz LOOONIQHLZPWKO-AWEZNQCLSA-N 1 2 345.374 1.161 10 30 EDEELO Cc1nc2c(cnn2C)c(N2CC[NH+](Cc3ccc(C#N)o3)CC2)n1 ZINC000093273275 218210504 /nfs/dbraw/zinc/21/05/04/218210504.db2.gz HEENOJHXPZQLBE-UHFFFAOYSA-N 1 2 337.387 1.459 10 30 EDEELO COCC[N@@H+]1CCN(C(=O)CSc2ccc(C#N)cc2)C[C@H]1C ZINC000117292317 221045471 /nfs/dbraw/zinc/04/54/71/221045471.db2.gz UGTDMKJPEVWPGF-CQSZACIVSA-N 1 2 333.457 1.829 10 30 EDEELO COCC[N@H+]1CCN(C(=O)CSc2ccc(C#N)cc2)C[C@H]1C ZINC000117292317 221045473 /nfs/dbraw/zinc/04/54/73/221045473.db2.gz UGTDMKJPEVWPGF-CQSZACIVSA-N 1 2 333.457 1.829 10 30 EDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)c2cccc(C#N)c2)nc[nH+]1 ZINC000173434768 441749592 /nfs/dbraw/zinc/74/95/92/441749592.db2.gz UJTTUUZKZUANFE-OAHLLOKOSA-N 1 2 336.399 1.789 10 30 EDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)c2cccc(C#N)c2)[nH+]cn1 ZINC000173434768 441749593 /nfs/dbraw/zinc/74/95/93/441749593.db2.gz UJTTUUZKZUANFE-OAHLLOKOSA-N 1 2 336.399 1.789 10 30 EDEELO CC(C)(C#N)C(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000117311795 441869089 /nfs/dbraw/zinc/86/90/89/441869089.db2.gz VJLLXMBQALEDQL-HNNXBMFYSA-N 1 2 331.416 1.120 10 30 EDEELO Cn1cc([C@H]2CC[N@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000176247626 442200133 /nfs/dbraw/zinc/20/01/33/442200133.db2.gz GGYQSESLGAHJFL-HNNXBMFYSA-N 1 2 344.440 1.555 10 30 EDEELO Cn1cc([C@H]2CC[N@@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000176247626 442200136 /nfs/dbraw/zinc/20/01/36/442200136.db2.gz GGYQSESLGAHJFL-HNNXBMFYSA-N 1 2 344.440 1.555 10 30 EDEELO N#Cc1ccc(C2(C(=O)N3CC[C@H]([NH+]4CCOCC4)C3)CC2)cc1 ZINC000187444686 442677454 /nfs/dbraw/zinc/67/74/54/442677454.db2.gz SQAZQINDNFMTBV-KRWDZBQOSA-N 1 2 325.412 1.523 10 30 EDEELO C[C@H](C#N)CNC(=O)NC[C@@H](c1cccs1)[N@@H+]1CCO[C@@H](C)C1 ZINC000248437043 442891397 /nfs/dbraw/zinc/89/13/97/442891397.db2.gz GRJOBEMIQSIVNI-RDBSUJKOSA-N 1 2 336.461 1.969 10 30 EDEELO C[C@H](C#N)CNC(=O)NC[C@@H](c1cccs1)[N@H+]1CCO[C@@H](C)C1 ZINC000248437043 442891401 /nfs/dbraw/zinc/89/14/01/442891401.db2.gz GRJOBEMIQSIVNI-RDBSUJKOSA-N 1 2 336.461 1.969 10 30 EDEELO CNC(=O)c1ccn([C@@H]2CCCN(c3cc(C)[nH+]c(C)c3C#N)C2)n1 ZINC000328617381 444395651 /nfs/dbraw/zinc/39/56/51/444395651.db2.gz CQDZQQMTBZVWDA-CQSZACIVSA-N 1 2 338.415 1.968 10 30 EDEELO CC(C)n1cc([C@]2(O)CC[N@H+](Cc3ccc(F)cc3C#N)C2)nn1 ZINC000583618145 448447021 /nfs/dbraw/zinc/44/70/21/448447021.db2.gz GATXWHXQMNOCMR-KRWDZBQOSA-N 1 2 329.379 1.963 10 30 EDEELO CC(C)n1cc([C@]2(O)CC[N@@H+](Cc3ccc(F)cc3C#N)C2)nn1 ZINC000583618145 448447026 /nfs/dbraw/zinc/44/70/26/448447026.db2.gz GATXWHXQMNOCMR-KRWDZBQOSA-N 1 2 329.379 1.963 10 30 EDEELO C=C(C)COCCNC(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000131285669 526640701 /nfs/dbraw/zinc/64/07/01/526640701.db2.gz RYAVHTKMPGFGLF-AWEZNQCLSA-N 1 2 348.451 1.379 10 30 EDEELO C=C(C)COCCNC(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000131285669 526640706 /nfs/dbraw/zinc/64/07/06/526640706.db2.gz RYAVHTKMPGFGLF-AWEZNQCLSA-N 1 2 348.451 1.379 10 30 EDEELO C#Cc1cccc(NC(=O)C(=O)N2CC[N@@H+](CCOCC)[C@H](C)C2)c1 ZINC000117521483 595703011 /nfs/dbraw/zinc/70/30/11/595703011.db2.gz SEWBVFNFCGLXEP-OAHLLOKOSA-N 1 2 343.427 1.176 10 30 EDEELO C#Cc1cccc(NC(=O)C(=O)N2CC[N@H+](CCOCC)[C@H](C)C2)c1 ZINC000117521483 595703018 /nfs/dbraw/zinc/70/30/18/595703018.db2.gz SEWBVFNFCGLXEP-OAHLLOKOSA-N 1 2 343.427 1.176 10 30 EDEELO COc1ccc(C#N)cc1C[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000159903604 533270148 /nfs/dbraw/zinc/27/01/48/533270148.db2.gz DGSDZNTUIHGPTB-UHFFFAOYSA-N 1 2 349.398 1.327 10 30 EDEELO CC(C)(Oc1ccc(C#N)cc1)C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000162033915 442057594 /nfs/dbraw/zinc/05/75/94/442057594.db2.gz WGHONTKGTQXNHY-MRXNPFEDSA-N 1 2 343.427 1.649 10 30 EDEELO C[N@@H+]1CCO[C@H](CNC(=O)NCCSCc2ccccc2C#N)C1 ZINC000170921025 442289705 /nfs/dbraw/zinc/28/97/05/442289705.db2.gz YUJSQAFVOSVTDY-MRXNPFEDSA-N 1 2 348.472 1.421 10 30 EDEELO C[N@H+]1CCO[C@H](CNC(=O)NCCSCc2ccccc2C#N)C1 ZINC000170921025 442289707 /nfs/dbraw/zinc/28/97/07/442289707.db2.gz YUJSQAFVOSVTDY-MRXNPFEDSA-N 1 2 348.472 1.421 10 30 EDEELO Cc1oc(NC(=O)CN2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)c(C#N)c1C ZINC000177220844 442315025 /nfs/dbraw/zinc/31/50/25/442315025.db2.gz IWZLBBCHZCBLNG-BLLLJJGKSA-N 1 2 346.431 1.359 10 30 EDEELO Cc1oc(NC(=O)C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c(C#N)c1C ZINC000177220844 442315027 /nfs/dbraw/zinc/31/50/27/442315027.db2.gz IWZLBBCHZCBLNG-BLLLJJGKSA-N 1 2 346.431 1.359 10 30 EDEELO Cc1oc(NC(=O)C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)c(C#N)c1C ZINC000177220844 442315031 /nfs/dbraw/zinc/31/50/31/442315031.db2.gz IWZLBBCHZCBLNG-BLLLJJGKSA-N 1 2 346.431 1.359 10 30 EDEELO C=CCC[C@@H](C(=O)NC[C@H](O)C[NH+]1CCOCC1)c1ccccc1 ZINC000188174862 442720762 /nfs/dbraw/zinc/72/07/62/442720762.db2.gz SCDPNYSLNPSSJN-ZWKOTPCHSA-N 1 2 332.444 1.546 10 30 EDEELO Cc1cc(N[C@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c(C)[nH+]1 ZINC000328636916 444406574 /nfs/dbraw/zinc/40/65/74/444406574.db2.gz VUGJUCZISCDEFP-AWEZNQCLSA-N 1 2 338.415 1.167 10 30 EDEELO N#CC1(C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)CCCC1 ZINC000105817153 237068603 /nfs/dbraw/zinc/06/86/03/237068603.db2.gz BHSADISNYRCZFD-KRWDZBQOSA-N 1 2 327.428 1.948 10 30 EDEELO N#Cc1cccc(NC(=O)C[N@@H+]2CCCN(c3cccnn3)CC2)c1 ZINC000105798497 441273858 /nfs/dbraw/zinc/27/38/58/441273858.db2.gz ZKQLANDPAUWMNS-UHFFFAOYSA-N 1 2 336.399 1.499 10 30 EDEELO N#Cc1cccc(NC(=O)C[N@H+]2CCCN(c3cccnn3)CC2)c1 ZINC000105798497 441273859 /nfs/dbraw/zinc/27/38/59/441273859.db2.gz ZKQLANDPAUWMNS-UHFFFAOYSA-N 1 2 336.399 1.499 10 30 EDEELO C#CCSCCNC(=O)N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000121495993 441718431 /nfs/dbraw/zinc/71/84/31/441718431.db2.gz FQOQZZUDCDBWLU-UHFFFAOYSA-N 1 2 338.502 1.645 10 30 EDEELO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2CCC[C@@H](n3cncn3)C2)cc1 ZINC000176231113 442196390 /nfs/dbraw/zinc/19/63/90/442196390.db2.gz WRFOVXACXNZFRI-OAHLLOKOSA-N 1 2 345.428 1.261 10 30 EDEELO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CCC[C@@H](n3cncn3)C2)cc1 ZINC000176231113 442196394 /nfs/dbraw/zinc/19/63/94/442196394.db2.gz WRFOVXACXNZFRI-OAHLLOKOSA-N 1 2 345.428 1.261 10 30 EDEELO C[C@H](C#N)Oc1ccccc1NC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000180090527 442540618 /nfs/dbraw/zinc/54/06/18/442540618.db2.gz ICKWWTRHINHQBP-HUUCEWRRSA-N 1 2 344.415 1.916 10 30 EDEELO CO[C@H]1C[C@H](c2nc(C)no2)[N@H+](C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000189340918 442925290 /nfs/dbraw/zinc/92/52/90/442925290.db2.gz XTDPIUICWUNPTO-ARFHVFGLSA-N 1 2 328.372 1.745 10 30 EDEELO CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](C[C@@H](O)c2ccc(C#N)cc2)C1 ZINC000189340918 442925294 /nfs/dbraw/zinc/92/52/94/442925294.db2.gz XTDPIUICWUNPTO-ARFHVFGLSA-N 1 2 328.372 1.745 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CCN(CCOC)[C@H](CC)C1 ZINC000105836766 526542095 /nfs/dbraw/zinc/54/20/95/526542095.db2.gz SWIACTLBLFMGQF-DLBZAZTESA-N 1 2 325.497 1.842 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@H](C)[N@@H+]1CCN(CCOC)[C@H](CC)C1 ZINC000105836766 526542098 /nfs/dbraw/zinc/54/20/98/526542098.db2.gz SWIACTLBLFMGQF-DLBZAZTESA-N 1 2 325.497 1.842 10 30 EDEELO C#CCOc1ccccc1C[N@@H+]1CCO[C@@H](c2nnc(CC)[nH]2)C1 ZINC000129171537 527126997 /nfs/dbraw/zinc/12/69/97/527126997.db2.gz UZPNMTMLBQPYHF-MRXNPFEDSA-N 1 2 326.400 1.953 10 30 EDEELO C#CCOc1ccccc1C[N@H+]1CCO[C@@H](c2nnc(CC)[nH]2)C1 ZINC000129171537 527127002 /nfs/dbraw/zinc/12/70/02/527127002.db2.gz UZPNMTMLBQPYHF-MRXNPFEDSA-N 1 2 326.400 1.953 10 30 EDEELO C=CCCO[C@@H](C)C(=O)N1CCC[N@@H+](Cc2cnn(CC)c2)CC1 ZINC000105830772 527373099 /nfs/dbraw/zinc/37/30/99/527373099.db2.gz PCBMLPRSLYMTEU-INIZCTEOSA-N 1 2 334.464 1.919 10 30 EDEELO C=CCCO[C@@H](C)C(=O)N1CCC[N@H+](Cc2cnn(CC)c2)CC1 ZINC000105830772 527373105 /nfs/dbraw/zinc/37/31/05/527373105.db2.gz PCBMLPRSLYMTEU-INIZCTEOSA-N 1 2 334.464 1.919 10 30 EDEELO COc1cc2c(cc1O)C[C@H]1C3=CC(=O)C(OC)=C[C@@]23CC[N@@H+]1C ZINC000015216580 560229453 /nfs/dbraw/zinc/22/94/53/560229453.db2.gz FBCNBECEGOCMPI-LIRRHRJNSA-N 1 2 327.380 1.938 10 30 biogenic,in-vitro EDEELO COc1cc2c(cc1O)C[C@H]1C3=CC(=O)C(OC)=C[C@@]23CC[N@H+]1C ZINC000015216580 560229455 /nfs/dbraw/zinc/22/94/55/560229455.db2.gz FBCNBECEGOCMPI-LIRRHRJNSA-N 1 2 327.380 1.938 10 30 biogenic,in-vitro EDEELO Cc1nnc([C@@H]2C[N@H+](CCC(=O)Nc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000173683899 231004271 /nfs/dbraw/zinc/00/42/71/231004271.db2.gz BHDYNPBRIINOCJ-HNNXBMFYSA-N 1 2 340.387 1.387 10 30 EDEELO Cc1nnc([C@@H]2C[N@@H+](CCC(=O)Nc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000173683899 231004274 /nfs/dbraw/zinc/00/42/74/231004274.db2.gz BHDYNPBRIINOCJ-HNNXBMFYSA-N 1 2 340.387 1.387 10 30 EDEELO N#Cc1cc(Br)ccc1NC[C@H](O)C[NH+]1CCOCC1 ZINC000132411112 223328448 /nfs/dbraw/zinc/32/84/48/223328448.db2.gz JKEKONRHOZOQCI-ZDUSSCGKSA-N 1 2 340.221 1.426 10 30 EDEELO N#CCOc1cccc(CC(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)c1 ZINC000120651058 442111478 /nfs/dbraw/zinc/11/14/78/442111478.db2.gz PISNRJCXMDDJPG-MRXNPFEDSA-N 1 2 329.400 1.065 10 30 EDEELO N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000176186330 442186937 /nfs/dbraw/zinc/18/69/37/442186937.db2.gz AZTUIOIENILOAI-MRXNPFEDSA-N 1 2 337.383 1.176 10 30 EDEELO CCN(C[C@@H](C)C#N)C(=O)CN1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000105814695 528622021 /nfs/dbraw/zinc/62/20/21/528622021.db2.gz OXBZEPDEMRKSBE-AWEZNQCLSA-N 1 2 349.504 1.577 10 30 EDEELO CO[C@@H]1C[C@H](c2[nH]cc[nH+]2)N(C(=O)Cc2ccc(OCC#N)cc2)C1 ZINC000888077777 590934041 /nfs/dbraw/zinc/93/40/41/590934041.db2.gz UMYSELYYNZHJMD-HZPDHXFCSA-N 1 2 340.383 1.843 10 30 EDEELO C=CCN(CC=C)C(=O)C[N@@H+]1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000105893109 441310313 /nfs/dbraw/zinc/31/03/13/441310313.db2.gz CMTTTZAFUGPROE-QGZVFWFLSA-N 1 2 332.448 1.401 10 30 EDEELO C=CCN(CC=C)C(=O)C[N@H+]1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000105893109 441310315 /nfs/dbraw/zinc/31/03/15/441310315.db2.gz CMTTTZAFUGPROE-QGZVFWFLSA-N 1 2 332.448 1.401 10 30 EDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)c2cc(C#N)cs2)nc[nH+]1 ZINC000175919375 442145895 /nfs/dbraw/zinc/14/58/95/442145895.db2.gz ARQYNICPEZDXPW-GFCCVEGCSA-N 1 2 342.428 1.850 10 30 EDEELO CNc1cc(N2CCC[C@@H]2CNC(=O)c2cc(C#N)cs2)[nH+]cn1 ZINC000175919375 442145896 /nfs/dbraw/zinc/14/58/96/442145896.db2.gz ARQYNICPEZDXPW-GFCCVEGCSA-N 1 2 342.428 1.850 10 30 EDEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c1 ZINC000156861136 442528010 /nfs/dbraw/zinc/52/80/10/442528010.db2.gz ZWYDPSSIOSPBMR-SJLPKXTDSA-N 1 2 348.468 1.959 10 30 EDEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)c1 ZINC000156861136 442528011 /nfs/dbraw/zinc/52/80/11/442528011.db2.gz ZWYDPSSIOSPBMR-SJLPKXTDSA-N 1 2 348.468 1.959 10 30 EDEELO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)N(CCC#N)CCC#N ZINC000249734278 443002419 /nfs/dbraw/zinc/00/24/19/443002419.db2.gz CZFIFNMEMXZXNM-OAGGEKHMSA-N 1 2 346.431 1.448 10 30 EDEELO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CC(=O)N(CCC#N)CCC#N ZINC000249734278 443002422 /nfs/dbraw/zinc/00/24/22/443002422.db2.gz CZFIFNMEMXZXNM-OAGGEKHMSA-N 1 2 346.431 1.448 10 30 EDEELO N#Cc1ccccc1[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccccc1 ZINC000616638871 450456635 /nfs/dbraw/zinc/45/66/35/450456635.db2.gz JRXCCDRGNLPOEM-QGZVFWFLSA-N 1 2 327.409 1.893 10 30 EDEELO CCN(C[C@H](C)C#N)C(=O)CN1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000105814697 528693866 /nfs/dbraw/zinc/69/38/66/528693866.db2.gz OXBZEPDEMRKSBE-CQSZACIVSA-N 1 2 349.504 1.577 10 30 EDEELO Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H]1Cn1cc[nH+]c1 ZINC000173729128 231016893 /nfs/dbraw/zinc/01/68/93/231016893.db2.gz GIKYCUIKPLNGDP-HNNXBMFYSA-N 1 2 330.413 1.917 10 30 EDEELO CCc1noc([C@H](C)N2CC[NH+]([C@@H](C)C(=O)N(C)CCC#N)CC2)n1 ZINC000105865203 237070049 /nfs/dbraw/zinc/07/00/49/237070049.db2.gz JUZNCZSYRLPYMP-KBPBESRZSA-N 1 2 348.451 1.071 10 30 EDEELO CNc1cc(N2CCC[C@H]2CNC(=O)c2cccc(C#N)c2)nc[nH+]1 ZINC000173434785 441750840 /nfs/dbraw/zinc/75/08/40/441750840.db2.gz UJTTUUZKZUANFE-HNNXBMFYSA-N 1 2 336.399 1.789 10 30 EDEELO CNc1cc(N2CCC[C@H]2CNC(=O)c2cccc(C#N)c2)[nH+]cn1 ZINC000173434785 441750844 /nfs/dbraw/zinc/75/08/44/441750844.db2.gz UJTTUUZKZUANFE-HNNXBMFYSA-N 1 2 336.399 1.789 10 30 EDEELO Cc1nnc([C@@H]2C[N@H+](CCC(=O)Nc3sccc3C#N)CCO2)[nH]1 ZINC000173663376 441819398 /nfs/dbraw/zinc/81/93/98/441819398.db2.gz LAPZSMZBISSWBE-LBPRGKRZSA-N 1 2 346.416 1.448 10 30 EDEELO Cc1nnc([C@@H]2C[N@@H+](CCC(=O)Nc3sccc3C#N)CCO2)[nH]1 ZINC000173663376 441819401 /nfs/dbraw/zinc/81/94/01/441819401.db2.gz LAPZSMZBISSWBE-LBPRGKRZSA-N 1 2 346.416 1.448 10 30 EDEELO C=CCOc1cc(OC)ccc1C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000128294799 442258310 /nfs/dbraw/zinc/25/83/10/442258310.db2.gz OZAFAJMRFCVRRQ-HNNXBMFYSA-N 1 2 346.427 1.807 10 30 EDEELO N#Cc1ccc(CSCC(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)cc1 ZINC000172756472 442534925 /nfs/dbraw/zinc/53/49/25/442534925.db2.gz LZEGYCKOXBAQHG-QGZVFWFLSA-N 1 2 345.468 1.725 10 30 EDEELO C[C@@H](C#N)Oc1ccccc1NC(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000180090478 442540025 /nfs/dbraw/zinc/54/00/25/442540025.db2.gz ICKWWTRHINHQBP-GJZGRUSLSA-N 1 2 344.415 1.916 10 30 EDEELO C=CCN(CC=C)C(=O)[C@H](C)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000105869683 527633503 /nfs/dbraw/zinc/63/35/03/527633503.db2.gz UQEHRMFOMPVKID-KRWDZBQOSA-N 1 2 345.491 1.517 10 30 EDEELO C=CCN(CC=C)C(=O)[C@H](C)N1CCC[N@@H+](Cc2cnn(C)c2)CC1 ZINC000105869683 527633510 /nfs/dbraw/zinc/63/35/10/527633510.db2.gz UQEHRMFOMPVKID-KRWDZBQOSA-N 1 2 345.491 1.517 10 30 EDEELO Cn1cnnc1C[C@]1(O)CCC[N@H+](Cc2ccc(Cl)cc2C#N)C1 ZINC000888077803 590933156 /nfs/dbraw/zinc/93/31/56/590933156.db2.gz VPHPEIOXUWQGEQ-QGZVFWFLSA-N 1 2 345.834 1.910 10 30 EDEELO Cn1cnnc1C[C@]1(O)CCC[N@@H+](Cc2ccc(Cl)cc2C#N)C1 ZINC000888077803 590933157 /nfs/dbraw/zinc/93/31/57/590933157.db2.gz VPHPEIOXUWQGEQ-QGZVFWFLSA-N 1 2 345.834 1.910 10 30 EDEELO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000183664406 442950585 /nfs/dbraw/zinc/95/05/85/442950585.db2.gz BBYFLFSMYSEGPR-SJORKVTESA-N 1 2 347.503 1.733 10 30 EDEELO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000183664406 442950590 /nfs/dbraw/zinc/95/05/90/442950590.db2.gz BBYFLFSMYSEGPR-SJORKVTESA-N 1 2 347.503 1.733 10 30 EDEELO CCN1CCO[C@@H](CNc2ccc(C#N)c(C)n2)[C@@H]1c1c[nH+]cn1C ZINC000888103006 591031470 /nfs/dbraw/zinc/03/14/70/591031470.db2.gz ZEDLEFDCLWEJBV-WMZOPIPTSA-N 1 2 340.431 1.869 10 30 EDEELO CNc1cc(N2CCC[C@H]2CNC(=O)c2c[nH]c(C#N)c2)nc[nH+]1 ZINC000181319080 533053749 /nfs/dbraw/zinc/05/37/49/533053749.db2.gz QCSXMCCISPDUGS-ZDUSSCGKSA-N 1 2 325.376 1.117 10 30 EDEELO CNc1cc(N2CCC[C@H]2CNC(=O)c2c[nH]c(C#N)c2)[nH+]cn1 ZINC000181319080 533053753 /nfs/dbraw/zinc/05/37/53/533053753.db2.gz QCSXMCCISPDUGS-ZDUSSCGKSA-N 1 2 325.376 1.117 10 30 EDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1C ZINC000117369161 221057815 /nfs/dbraw/zinc/05/78/15/221057815.db2.gz XDAZHEXPHPACFV-AWEZNQCLSA-N 1 2 337.445 1.290 10 30 EDEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1C ZINC000117369161 221057816 /nfs/dbraw/zinc/05/78/16/221057816.db2.gz XDAZHEXPHPACFV-AWEZNQCLSA-N 1 2 337.445 1.290 10 30 EDEELO Cn1cc([C@@H]2CC[N@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000176247610 442200000 /nfs/dbraw/zinc/20/00/00/442200000.db2.gz GGYQSESLGAHJFL-OAHLLOKOSA-N 1 2 344.440 1.555 10 30 EDEELO Cn1cc([C@@H]2CC[N@@H+](CCS(=O)(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000176247610 442200003 /nfs/dbraw/zinc/20/00/03/442200003.db2.gz GGYQSESLGAHJFL-OAHLLOKOSA-N 1 2 344.440 1.555 10 30 EDEELO N#CC[N@@H+](C[C@H](O)CN1C(=O)c2ccccc2C1=O)C1CCCC1 ZINC000172570990 442493676 /nfs/dbraw/zinc/49/36/76/442493676.db2.gz QAHHTNLDCWXSIM-AWEZNQCLSA-N 1 2 327.384 1.412 10 30 EDEELO N#CC[N@H+](C[C@H](O)CN1C(=O)c2ccccc2C1=O)C1CCCC1 ZINC000172570990 442493680 /nfs/dbraw/zinc/49/36/80/442493680.db2.gz QAHHTNLDCWXSIM-AWEZNQCLSA-N 1 2 327.384 1.412 10 30 EDEELO N#Cc1cc(F)c(S(=O)(=O)N2CC[N@@H+]3CCCC[C@H]3C2)c(F)c1 ZINC000246520669 442789221 /nfs/dbraw/zinc/78/92/21/442789221.db2.gz KMAYGTTVKJVTLO-LBPRGKRZSA-N 1 2 341.383 1.695 10 30 EDEELO N#Cc1cc(F)c(S(=O)(=O)N2CC[N@H+]3CCCC[C@H]3C2)c(F)c1 ZINC000246520669 442789225 /nfs/dbraw/zinc/78/92/25/442789225.db2.gz KMAYGTTVKJVTLO-LBPRGKRZSA-N 1 2 341.383 1.695 10 30 EDEELO N#Cc1cc(NC(=O)C(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)ccc1F ZINC000190764270 443179618 /nfs/dbraw/zinc/17/96/18/443179618.db2.gz QENVIXUCLZESDX-CQSZACIVSA-N 1 2 341.346 1.524 10 30 EDEELO Cc1nnc([C@@H]2C[N@H+](Cc3ccc(O[C@H](C)C#N)cc3)CCO2)[nH]1 ZINC000245684822 443244151 /nfs/dbraw/zinc/24/41/51/443244151.db2.gz AKFWEBQDPQYKKJ-WBMJQRKESA-N 1 2 327.388 1.978 10 30 EDEELO Cc1nnc([C@@H]2C[N@@H+](Cc3ccc(O[C@H](C)C#N)cc3)CCO2)[nH]1 ZINC000245684822 443244154 /nfs/dbraw/zinc/24/41/54/443244154.db2.gz AKFWEBQDPQYKKJ-WBMJQRKESA-N 1 2 327.388 1.978 10 30 EDEELO Cc1nnc(C[N@@H+](C)[C@@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1 ZINC000328654792 444415968 /nfs/dbraw/zinc/41/59/68/444415968.db2.gz XVKVTIKUUBODIY-HUUCEWRRSA-N 1 2 331.351 1.070 10 30 EDEELO Cc1nnc(C[N@H+](C)[C@@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1 ZINC000328654792 444415970 /nfs/dbraw/zinc/41/59/70/444415970.db2.gz XVKVTIKUUBODIY-HUUCEWRRSA-N 1 2 331.351 1.070 10 30 EDEELO C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000247102951 249314170 /nfs/dbraw/zinc/31/41/70/249314170.db2.gz IKRBETRFJWSVPZ-IAGOWNOFSA-N 1 2 332.448 1.481 10 30 EDEELO C=CCN(CC=C)C(=O)[C@@H](C)[N@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000247102951 249314172 /nfs/dbraw/zinc/31/41/72/249314172.db2.gz IKRBETRFJWSVPZ-IAGOWNOFSA-N 1 2 332.448 1.481 10 30 EDEELO C=C(C)COCCNC(=O)N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000151511981 442075666 /nfs/dbraw/zinc/07/56/66/442075666.db2.gz AQFYKIBRMCFQRC-UHFFFAOYSA-N 1 2 338.477 1.871 10 30 EDEELO Cc1nnc([C@H]2C[N@H+](Cc3ccc(O[C@@H](C)C#N)cc3)CCO2)[nH]1 ZINC000180109072 442542298 /nfs/dbraw/zinc/54/22/98/442542298.db2.gz AKFWEBQDPQYKKJ-BLLLJJGKSA-N 1 2 327.388 1.978 10 30 EDEELO Cc1nnc([C@H]2C[N@@H+](Cc3ccc(O[C@@H](C)C#N)cc3)CCO2)[nH]1 ZINC000180109072 442542302 /nfs/dbraw/zinc/54/23/02/442542302.db2.gz AKFWEBQDPQYKKJ-BLLLJJGKSA-N 1 2 327.388 1.978 10 30 EDEELO C[N@@H+]1CCO[C@H](CNC(=O)Nc2cc(C#N)ccc2OC(F)F)C1 ZINC000150856059 529789423 /nfs/dbraw/zinc/78/94/23/529789423.db2.gz JCRVJZGOSVZHPI-LLVKDONJSA-N 1 2 340.330 1.612 10 30 EDEELO C[N@H+]1CCO[C@H](CNC(=O)Nc2cc(C#N)ccc2OC(F)F)C1 ZINC000150856059 529789424 /nfs/dbraw/zinc/78/94/24/529789424.db2.gz JCRVJZGOSVZHPI-LLVKDONJSA-N 1 2 340.330 1.612 10 30 EDEELO COc1ccc(C#N)cc1C[N@@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000159990725 533270363 /nfs/dbraw/zinc/27/03/63/533270363.db2.gz MKPHJPVJQCKJKT-QGZVFWFLSA-N 1 2 326.400 1.973 10 30 EDEELO COc1ccc(C#N)cc1C[N@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000159990725 533270369 /nfs/dbraw/zinc/27/03/69/533270369.db2.gz MKPHJPVJQCKJKT-QGZVFWFLSA-N 1 2 326.400 1.973 10 30 EDEELO CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000080337815 441162522 /nfs/dbraw/zinc/16/25/22/441162522.db2.gz MBDVJZOUHYZFDR-MAUKXSAKSA-N 1 2 345.443 1.799 10 30 EDEELO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)c2ccc(C#N)cn2)CC1 ZINC000115389804 441735718 /nfs/dbraw/zinc/73/57/18/441735718.db2.gz LPOVHTVOICGNML-UHFFFAOYSA-N 1 2 338.415 1.262 10 30 EDEELO CC(C)[C@H](Oc1ccccc1C#N)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000194604965 442921779 /nfs/dbraw/zinc/92/17/79/442921779.db2.gz VMTQLBPWTLLOLX-RDJZCZTQSA-N 1 2 331.416 1.408 10 30 EDEELO CC(C)[C@H](Oc1ccccc1C#N)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000194604965 442921783 /nfs/dbraw/zinc/92/17/83/442921783.db2.gz VMTQLBPWTLLOLX-RDJZCZTQSA-N 1 2 331.416 1.408 10 30 EDEELO Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000173729192 534257202 /nfs/dbraw/zinc/25/72/02/534257202.db2.gz KMDBZUAFKAGHMK-OAHLLOKOSA-N 1 2 330.413 1.917 10 30 EDEELO C[C@@H]1CN(C(=O)CSc2ccc(C#N)cc2)C[C@@H]1[NH+]1CCOCC1 ZINC000173878750 534306554 /nfs/dbraw/zinc/30/65/54/534306554.db2.gz RYTVXVGRMXELST-PBHICJAKSA-N 1 2 345.468 1.829 10 30 EDEELO N#Cc1cc(F)c(S(=O)(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)c(F)c1 ZINC000124249431 283098160 /nfs/dbraw/zinc/09/81/60/283098160.db2.gz KMAYGTTVKJVTLO-GFCCVEGCSA-N 1 2 341.383 1.695 10 30 EDEELO N#Cc1cc(F)c(S(=O)(=O)N2CC[N@H+]3CCCC[C@@H]3C2)c(F)c1 ZINC000124249431 283098168 /nfs/dbraw/zinc/09/81/68/283098168.db2.gz KMAYGTTVKJVTLO-GFCCVEGCSA-N 1 2 341.383 1.695 10 30 EDEELO COc1cc2c(c(F)c1)C(=O)N(CCC[NH+]1CCOCC1)[C@@H]2C#N ZINC000071679520 203101901 /nfs/dbraw/zinc/10/19/01/203101901.db2.gz LOVRCDNWBJIGBU-OAHLLOKOSA-N 1 2 333.363 1.577 10 30 EDEELO C[C@@H]1CN(CC(=O)Nc2ccc(C#N)cc2)C[C@H]1[NH+]1CCOCC1 ZINC000246413164 139107581 /nfs/dbraw/zinc/10/75/81/139107581.db2.gz KEPXURYGNAAEKD-RHSMWYFYSA-N 1 2 328.416 1.149 10 30 EDEELO N#Cc1ccc(S(=O)(=O)CC[N@@H+]2CCC[C@H](n3cncn3)C2)cc1 ZINC000176231090 207203130 /nfs/dbraw/zinc/20/31/30/207203130.db2.gz WRFOVXACXNZFRI-HNNXBMFYSA-N 1 2 345.428 1.261 10 30 EDEELO N#Cc1ccc(S(=O)(=O)CC[N@H+]2CCC[C@H](n3cncn3)C2)cc1 ZINC000176231090 207203134 /nfs/dbraw/zinc/20/31/34/207203134.db2.gz WRFOVXACXNZFRI-HNNXBMFYSA-N 1 2 345.428 1.261 10 30 EDEELO N#Cc1ccc(SCC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cc1 ZINC000172759457 442536400 /nfs/dbraw/zinc/53/64/00/442536400.db2.gz JKCLENGTEVNLOH-HNNXBMFYSA-N 1 2 331.441 1.583 10 30 EDEELO N#Cc1cccc(OCCC[N@H+]2CCC[C@H]2c2nc(C(N)=O)no2)c1 ZINC000328645661 444411923 /nfs/dbraw/zinc/41/19/23/444411923.db2.gz SGAGFPIAZHHBKD-AWEZNQCLSA-N 1 2 341.371 1.646 10 30 EDEELO N#Cc1cccc(OCCC[N@@H+]2CCC[C@H]2c2nc(C(N)=O)no2)c1 ZINC000328645661 444411924 /nfs/dbraw/zinc/41/19/24/444411924.db2.gz SGAGFPIAZHHBKD-AWEZNQCLSA-N 1 2 341.371 1.646 10 30 EDEELO C=CCN(Cc1ccc(OC)cc1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000105278983 441247072 /nfs/dbraw/zinc/24/70/72/441247072.db2.gz RZJYLCLJOODKHZ-KRWDZBQOSA-N 1 2 333.432 1.723 10 30 EDEELO C=CCN(Cc1ccc(OC)cc1)C(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000105278983 441247077 /nfs/dbraw/zinc/24/70/77/441247077.db2.gz RZJYLCLJOODKHZ-KRWDZBQOSA-N 1 2 333.432 1.723 10 30 EDEELO C[C@@H](CNC(=O)NCc1ccc(OCC#N)cc1)[NH+]1CCOCC1 ZINC000069767901 442034059 /nfs/dbraw/zinc/03/40/59/442034059.db2.gz SCINFTRRYLHTDY-AWEZNQCLSA-N 1 2 332.404 1.109 10 30 EDEELO Cc1nnc([C@H]2C[N@H+](CCCOc3cccc(C#N)c3)CCO2)[nH]1 ZINC000156556358 442493831 /nfs/dbraw/zinc/49/38/31/442493831.db2.gz RCBVVMWZKKAUQF-MRXNPFEDSA-N 1 2 327.388 1.827 10 30 EDEELO Cc1nnc([C@H]2C[N@@H+](CCCOc3cccc(C#N)c3)CCO2)[nH]1 ZINC000156556358 442493834 /nfs/dbraw/zinc/49/38/34/442493834.db2.gz RCBVVMWZKKAUQF-MRXNPFEDSA-N 1 2 327.388 1.827 10 30 EDEELO C[C@H](C#N)Oc1ccccc1NC(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000184361233 443014912 /nfs/dbraw/zinc/01/49/12/443014912.db2.gz JQXYWYLHGDCWJI-ZIAGYGMSSA-N 1 2 332.404 1.820 10 30 EDEELO Cc1nnc(C[N@@H+](C)[C@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1 ZINC000328654916 444416324 /nfs/dbraw/zinc/41/63/24/444416324.db2.gz XVKVTIKUUBODIY-LSDHHAIUSA-N 1 2 331.351 1.070 10 30 EDEELO Cc1nnc(C[N@H+](C)[C@H]2CN(c3cccc(F)c3C#N)C[C@H]2O)o1 ZINC000328654916 444416326 /nfs/dbraw/zinc/41/63/26/444416326.db2.gz XVKVTIKUUBODIY-LSDHHAIUSA-N 1 2 331.351 1.070 10 30 EDEELO Cn1cc(C[N@@H+]2CCCN(CCOc3ccc(C#N)cc3)CC2)cn1 ZINC000105868956 204171844 /nfs/dbraw/zinc/17/18/44/204171844.db2.gz DQNVNOGFPVVQBZ-UHFFFAOYSA-N 1 2 339.443 1.878 10 30 EDEELO Cn1cc(C[N@H+]2CCCN(CCOc3ccc(C#N)cc3)CC2)cn1 ZINC000105868956 204171847 /nfs/dbraw/zinc/17/18/47/204171847.db2.gz DQNVNOGFPVVQBZ-UHFFFAOYSA-N 1 2 339.443 1.878 10 30 EDEELO C[C@@H](CNC(=O)C(C)(C)Oc1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000129389966 205194016 /nfs/dbraw/zinc/19/40/16/205194016.db2.gz KSQBEDPGIVZHQE-AWEZNQCLSA-N 1 2 331.416 1.553 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCN(CCOCC)[C@@H](C)C1 ZINC000247440368 249316670 /nfs/dbraw/zinc/31/66/70/249316670.db2.gz ZUOIBALNOGEMBH-DLBZAZTESA-N 1 2 325.497 1.842 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCN(CCOCC)[C@@H](C)C1 ZINC000247440368 249316674 /nfs/dbraw/zinc/31/66/74/249316674.db2.gz ZUOIBALNOGEMBH-DLBZAZTESA-N 1 2 325.497 1.842 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000247117265 249314061 /nfs/dbraw/zinc/31/40/61/249314061.db2.gz JJDOOYQIDZBADC-IAGOWNOFSA-N 1 2 334.464 1.705 10 30 EDEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000247117265 249314064 /nfs/dbraw/zinc/31/40/64/249314064.db2.gz JJDOOYQIDZBADC-IAGOWNOFSA-N 1 2 334.464 1.705 10 30 EDEELO Cc1nnc([C@H]2C[N@H+](CCC(=O)Nc3cccc(C#N)c3)CCO2)[nH]1 ZINC000173656019 441815717 /nfs/dbraw/zinc/81/57/17/441815717.db2.gz LZDCNGGJXGHPQH-OAHLLOKOSA-N 1 2 340.387 1.387 10 30 EDEELO Cc1nnc([C@H]2C[N@@H+](CCC(=O)Nc3cccc(C#N)c3)CCO2)[nH]1 ZINC000173656019 441815723 /nfs/dbraw/zinc/81/57/23/441815723.db2.gz LZDCNGGJXGHPQH-OAHLLOKOSA-N 1 2 340.387 1.387 10 30 EDEELO C=C[C@](C)(CCOC)C(=O)NC[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000188204617 442723794 /nfs/dbraw/zinc/72/37/94/442723794.db2.gz QXPHFYVPQLEKCM-RDTXWAMCSA-N 1 2 347.463 1.832 10 30 EDEELO C=C[C@](C)(CCOC)C(=O)NC[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000188204617 442723797 /nfs/dbraw/zinc/72/37/97/442723797.db2.gz QXPHFYVPQLEKCM-RDTXWAMCSA-N 1 2 347.463 1.832 10 30 EDEELO Cc1nnc([C@H]2C[N@H+](Cc3ccc(O[C@H](C)C#N)cc3)CCO2)[nH]1 ZINC000245684820 443243722 /nfs/dbraw/zinc/24/37/22/443243722.db2.gz AKFWEBQDPQYKKJ-MLGOLLRUSA-N 1 2 327.388 1.978 10 30 EDEELO Cc1nnc([C@H]2C[N@@H+](Cc3ccc(O[C@H](C)C#N)cc3)CCO2)[nH]1 ZINC000245684820 443243726 /nfs/dbraw/zinc/24/37/26/443243726.db2.gz AKFWEBQDPQYKKJ-MLGOLLRUSA-N 1 2 327.388 1.978 10 30 EDEELO N#Cc1cccc(NC(=O)C[NH+]2CCC(Nc3cccnn3)CC2)c1 ZINC000105804697 204161965 /nfs/dbraw/zinc/16/19/65/204161965.db2.gz DTZXROXMWZCIEF-UHFFFAOYSA-N 1 2 336.399 1.863 10 30 EDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2ccccc2C#N)C[C@@H]1C ZINC000117369165 221057368 /nfs/dbraw/zinc/05/73/68/221057368.db2.gz XBTCHJCHJJLJNY-AWEZNQCLSA-N 1 2 337.445 1.290 10 30 EDEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2ccccc2C#N)C[C@@H]1C ZINC000117369165 221057370 /nfs/dbraw/zinc/05/73/70/221057370.db2.gz XBTCHJCHJJLJNY-AWEZNQCLSA-N 1 2 337.445 1.290 10 30 EDEELO Cc1cccc(S(=O)(=O)N2C[C@H](C)[C@H]([NH+]3CCOCC3)C2)c1C#N ZINC000125858011 302014636 /nfs/dbraw/zinc/01/46/36/302014636.db2.gz VJQTUEOSMLFRDS-GOEBONIOSA-N 1 2 349.456 1.208 10 30 EDEELO CS(=O)(=O)OC[C@H]1COc2ccc[nH+]c2N1Cc1ccccc1 ZINC000584904579 448673534 /nfs/dbraw/zinc/67/35/34/448673534.db2.gz FNXYJOHHLZTWJV-CQSZACIVSA-N 1 2 334.397 1.825 10 30 EDEELO CCOCC[N@@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1C ZINC000247274305 535605829 /nfs/dbraw/zinc/60/58/29/535605829.db2.gz ZRZUJKIJGLFYRC-CQSZACIVSA-N 1 2 337.445 1.290 10 30 EDEELO CCOCC[N@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1C ZINC000247274305 535605831 /nfs/dbraw/zinc/60/58/31/535605831.db2.gz ZRZUJKIJGLFYRC-CQSZACIVSA-N 1 2 337.445 1.290 10 30 EDEELO N#Cc1ccc(NC[C@H](O)C[NH+]2CCOCC2)c(Br)c1 ZINC000134550969 201128226 /nfs/dbraw/zinc/12/82/26/201128226.db2.gz WGFAJGJFODRECK-LBPRGKRZSA-N 1 2 340.221 1.426 10 30 EDEELO C=CCCO[C@@H](C)C(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000173411396 441738734 /nfs/dbraw/zinc/73/87/34/441738734.db2.gz LANJFAXBNAJYQD-KBPBESRZSA-N 1 2 333.436 1.585 10 30 EDEELO C=CCCO[C@@H](C)C(=O)NC[C@@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000173411396 441738739 /nfs/dbraw/zinc/73/87/39/441738739.db2.gz LANJFAXBNAJYQD-KBPBESRZSA-N 1 2 333.436 1.585 10 30 EDEELO CCCn1cc(C[N@@H+]2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)cn1 ZINC000175585679 442089682 /nfs/dbraw/zinc/08/96/82/442089682.db2.gz DTKFLEXFGAPEPT-UHFFFAOYSA-N 1 2 340.431 1.841 10 30 EDEELO CCCn1cc(C[N@H+]2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)cn1 ZINC000175585679 442089685 /nfs/dbraw/zinc/08/96/85/442089685.db2.gz DTKFLEXFGAPEPT-UHFFFAOYSA-N 1 2 340.431 1.841 10 30 EDEELO N#Cc1cccc(S(=O)(=O)CC[N@@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)c1 ZINC000156861270 442527675 /nfs/dbraw/zinc/52/76/75/442527675.db2.gz ZWYDPSSIOSPBMR-AEFFLSMTSA-N 1 2 348.468 1.959 10 30 EDEELO N#Cc1cccc(S(=O)(=O)CC[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)c1 ZINC000156861270 442527681 /nfs/dbraw/zinc/52/76/81/442527681.db2.gz ZWYDPSSIOSPBMR-AEFFLSMTSA-N 1 2 348.468 1.959 10 30 EDEELO CS(=O)(=O)OC[C@@H]1COc2ccc[nH+]c2N1Cc1ccccc1 ZINC000584904578 448673164 /nfs/dbraw/zinc/67/31/64/448673164.db2.gz FNXYJOHHLZTWJV-AWEZNQCLSA-N 1 2 334.397 1.825 10 30 EDEELO N#Cc1ccc(NC(=O)C[N@@H+]2CCCN(c3cccnn3)CC2)cc1 ZINC000105798600 138301782 /nfs/dbraw/zinc/30/17/82/138301782.db2.gz OVMGBCMWLJOXJB-UHFFFAOYSA-N 1 2 336.399 1.499 10 30 EDEELO N#Cc1ccc(NC(=O)C[N@H+]2CCCN(c3cccnn3)CC2)cc1 ZINC000105798600 138301783 /nfs/dbraw/zinc/30/17/83/138301783.db2.gz OVMGBCMWLJOXJB-UHFFFAOYSA-N 1 2 336.399 1.499 10 30 EDEELO COc1cc2c(c(F)c1)C(=O)N(C[C@H](C)C[NH+]1CCOCC1)[C@@H]2C#N ZINC000071679539 203102161 /nfs/dbraw/zinc/10/21/61/203102161.db2.gz GFJWJLAXHXBGBJ-MLGOLLRUSA-N 1 2 347.390 1.823 10 30 EDEELO COc1cc2c(c(F)c1)C(=O)N(C[C@H](C)C[NH+]1CCOCC1)C2C#N ZINC000071679539 203102165 /nfs/dbraw/zinc/10/21/65/203102165.db2.gz GFJWJLAXHXBGBJ-MLGOLLRUSA-N 1 2 347.390 1.823 10 30 EDEELO C[C@@H]1CN(CC(=O)Nc2cccc(C#N)c2)C[C@H]1[NH+]1CCOCC1 ZINC000246421811 139107658 /nfs/dbraw/zinc/10/76/58/139107658.db2.gz KQSWKAPGCMRUAT-RHSMWYFYSA-N 1 2 328.416 1.149 10 30 EDEELO Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000176990539 442281186 /nfs/dbraw/zinc/28/11/86/442281186.db2.gz FBEJHDQBKIBKPC-GDBMZVCRSA-N 1 2 349.456 1.208 10 30 EDEELO Cn1cc(C[N@@H+]2CCCN(C(=O)c3cc(C#N)cs3)CC2)cn1 ZINC000177476210 442347011 /nfs/dbraw/zinc/34/70/11/442347011.db2.gz HTCUIZYPRSIPQL-UHFFFAOYSA-N 1 2 329.429 1.701 10 30 EDEELO Cn1cc(C[N@H+]2CCCN(C(=O)c3cc(C#N)cs3)CC2)cn1 ZINC000177476210 442347013 /nfs/dbraw/zinc/34/70/13/442347013.db2.gz HTCUIZYPRSIPQL-UHFFFAOYSA-N 1 2 329.429 1.701 10 30 EDEELO Cc1oc(NC(=O)CN2CC[C@H]([NH+]3CCOCC3)C2)c(C#N)c1C ZINC000173990117 534547034 /nfs/dbraw/zinc/54/70/34/534547034.db2.gz QRXHHUIJVMXWFG-AWEZNQCLSA-N 1 2 332.404 1.113 10 30 EDEELO Cc1noc([C@H](C)N2CC[NH+](C[C@H](O)c3ccc(C#N)cc3)CC2)n1 ZINC000127442601 597778622 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