smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1cc(CNCc2ccc3c(c2)CCO3)ccn1 ZINC000054174598 362516171 /nfs/dbraw/zinc/51/61/71/362516171.db2.gz DCNUBKBPJQRTOO-UHFFFAOYSA-N 0 3 283.375 2.372 50 10 CECAHN Cc1cc(O)c(CN2CCN(c3ncccn3)CC2)cc1C ZINC000023673134 361602207 /nfs/dbraw/zinc/60/22/07/361602207.db2.gz MFMHACJNPBMFTN-UHFFFAOYSA-N 0 3 298.390 2.121 50 10 CECAHN Cn1cncc1CNCc1ccc2c(c1)CCCN2C ZINC000237130654 370692736 /nfs/dbraw/zinc/69/27/36/370692736.db2.gz GYKUSAWKKCFFLV-UHFFFAOYSA-N 0 3 270.380 2.092 50 10 CECAHN C[C@@H](O)[C@H]1CCC[N@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614380 344546667 /nfs/dbraw/zinc/54/66/67/344546667.db2.gz LZBYHXMNTYBGNE-MNOVXSKESA-N 0 3 253.317 2.124 50 10 CECAHN C[C@@H](O)[C@H]1CCC[N@@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614380 344546671 /nfs/dbraw/zinc/54/66/71/344546671.db2.gz LZBYHXMNTYBGNE-MNOVXSKESA-N 0 3 253.317 2.124 50 10 CECAHN CC[N@H+](CCn1cccn1)Cc1cc(F)ccc1[O-] ZINC000067675723 362918314 /nfs/dbraw/zinc/91/83/14/362918314.db2.gz QYWCWBDHHQOZCM-UHFFFAOYSA-N 0 3 263.316 2.250 50 10 CECAHN CC[N@@H+](CCn1cccn1)Cc1cc(F)ccc1[O-] ZINC000067675723 362918318 /nfs/dbraw/zinc/91/83/18/362918318.db2.gz QYWCWBDHHQOZCM-UHFFFAOYSA-N 0 3 263.316 2.250 50 10 CECAHN CCN(CC)c1ccc(CN2CCC(O)CC2)cc1 ZINC000004980807 170048564 /nfs/dbraw/zinc/04/85/64/170048564.db2.gz ZYUZBACJPKFZJI-UHFFFAOYSA-N 0 3 262.397 2.490 50 10 CECAHN CC(C)OCCN(C)Cc1ccc(N2CCOCC2)cc1 ZINC000069460401 362971214 /nfs/dbraw/zinc/97/12/14/362971214.db2.gz MMSFSLKZHMBXJB-UHFFFAOYSA-N 0 3 292.423 2.380 50 10 CECAHN CC[C@@H]([NH2+]C[C@@]1(O)CCSC1)c1ccccc1[O-] ZINC000156203194 188248903 /nfs/dbraw/zinc/24/89/03/188248903.db2.gz YYGCFTIOPQMEHV-OCCSQVGLSA-N 0 3 267.394 2.301 50 10 CECAHN CC(C)CNC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004725476 628668331 /nfs/dbraw/zinc/66/83/31/628668331.db2.gz AYMZDIFTCINUMI-UHFFFAOYSA-N 0 3 290.407 2.376 50 10 CECAHN CC(C)NC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000006364684 343356559 /nfs/dbraw/zinc/35/65/59/343356559.db2.gz IRVKEDYCQCMVIJ-UHFFFAOYSA-N 0 3 276.380 2.129 50 10 CECAHN CCOC(=O)[C@H]1CCCN(Cc2cccc(OC)c2O)C1 ZINC000004575463 361322096 /nfs/dbraw/zinc/32/20/96/361322096.db2.gz MNYDLODUPHUFAU-ZDUSSCGKSA-N 0 3 293.363 2.176 50 10 CECAHN CCO[C@H]1C[C@](O)(C[NH2+]Cc2cc(F)ccc2[O-])C1(C)C ZINC000188053637 395309264 /nfs/dbraw/zinc/30/92/64/395309264.db2.gz LMKCZIOMDZTAGA-HOCLYGCPSA-N 0 3 297.370 2.187 50 10 CECAHN C[C@@H](O)[C@@H]1CCC[N@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614328 344546462 /nfs/dbraw/zinc/54/64/62/344546462.db2.gz LZBYHXMNTYBGNE-GHMZBOCLSA-N 0 3 253.317 2.124 50 10 CECAHN C[C@@H](O)[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614328 344546465 /nfs/dbraw/zinc/54/64/65/344546465.db2.gz LZBYHXMNTYBGNE-GHMZBOCLSA-N 0 3 253.317 2.124 50 10 CECAHN Cc1cnn(C[C@@H](C)NCc2ccc3c(c2)CCO3)c1 ZINC000069490111 362972269 /nfs/dbraw/zinc/97/22/69/362972269.db2.gz OUKZSPUELZTYBJ-CYBMUJFWSA-N 0 3 271.364 2.305 50 10 CECAHN CC[C@@H]([NH2+]C[C@@](C)(O)c1cnn(C)c1)c1ccccc1[O-] ZINC000155994162 529177361 /nfs/dbraw/zinc/17/73/61/529177361.db2.gz CZWSEWSOBLHEIY-GDBMZVCRSA-N 0 3 289.379 2.074 50 10 CECAHN COc1cccc(C[NH2+]CCc2ccccn2)c1[O-] ZINC000019916609 361567036 /nfs/dbraw/zinc/56/70/36/361567036.db2.gz QRMQSWRXUQGQRZ-UHFFFAOYSA-N 0 3 258.321 2.128 50 10 CECAHN [O-]c1ccc(F)cc1C[N@@H+]1CCC[C@H]1Cn1ccnc1 ZINC000188414583 369353225 /nfs/dbraw/zinc/35/32/25/369353225.db2.gz VEWVZSFUBQHSAY-AWEZNQCLSA-N 0 3 275.327 2.392 50 10 CECAHN [O-]c1ccc(F)cc1C[N@H+]1CCC[C@H]1Cn1ccnc1 ZINC000188414583 369353231 /nfs/dbraw/zinc/35/32/31/369353231.db2.gz VEWVZSFUBQHSAY-AWEZNQCLSA-N 0 3 275.327 2.392 50 10 CECAHN CC(=O)N[C@@H]1CCCN(Cc2cc(C)c(C)cc2O)C1 ZINC000048621600 400202502 /nfs/dbraw/zinc/20/25/02/400202502.db2.gz ZWNNKDPXWCYMES-OAHLLOKOSA-N 0 3 276.380 2.110 50 10 CECAHN [O-]c1cccc2c1C[N@@H+](Cc1ccccc1)C[C@H]2O ZINC000039270723 174167868 /nfs/dbraw/zinc/16/78/68/174167868.db2.gz ZBEQVCYVRVMPSY-MRXNPFEDSA-N 0 3 255.317 2.441 50 10 CECAHN [O-]c1cccc2c1C[N@H+](Cc1ccccc1)C[C@H]2O ZINC000039270723 174167869 /nfs/dbraw/zinc/16/78/69/174167869.db2.gz ZBEQVCYVRVMPSY-MRXNPFEDSA-N 0 3 255.317 2.441 50 10 CECAHN CC[C@@H]([NH2+]CC1(CO)CCOCC1)c1ccccc1[O-] ZINC000186294005 344509862 /nfs/dbraw/zinc/50/98/62/344509862.db2.gz OPCWXSJZFACPPP-CQSZACIVSA-N 0 3 279.380 2.222 50 10 CECAHN CC[N@@H+](Cc1cccc(OC)c1[O-])C[C@@H]1CCCO1 ZINC000065506296 362828775 /nfs/dbraw/zinc/82/87/75/362828775.db2.gz NAGKYDBJLHGZGC-ZDUSSCGKSA-N 0 3 265.353 2.402 50 10 CECAHN CC[N@H+](Cc1cccc(OC)c1[O-])C[C@@H]1CCCO1 ZINC000065506296 362828784 /nfs/dbraw/zinc/82/87/84/362828784.db2.gz NAGKYDBJLHGZGC-ZDUSSCGKSA-N 0 3 265.353 2.402 50 10 CECAHN CCN(CC)c1ccc(CN2CCC[C@H](O)C2)cc1 ZINC000000757165 361191437 /nfs/dbraw/zinc/19/14/37/361191437.db2.gz CYLAPGBHXFLGTO-INIZCTEOSA-N 0 3 262.397 2.490 50 10 CECAHN CC1=NN(c2ccccc2)C(=S)/C1=C\NCCN(C)C ZINC000109083494 400270077 /nfs/dbraw/zinc/27/00/77/400270077.db2.gz DAEZZIVKEAAEJZ-KAMYIIQDSA-N 0 3 288.420 2.245 50 10 CECAHN CC[C@H]([NH2+]C[C@@]1(O)CCSC1)c1ccccc1[O-] ZINC000156203071 188248344 /nfs/dbraw/zinc/24/83/44/188248344.db2.gz YYGCFTIOPQMEHV-JSGCOSHPSA-N 0 3 267.394 2.301 50 10 CECAHN Cc1ccc(/C=C2\SC(=S)N(CCN(C)C)C2=O)o1 ZINC000096935938 185133050 /nfs/dbraw/zinc/13/30/50/185133050.db2.gz CTUBLZSBKVZKCC-FLIBITNWSA-N 0 3 296.417 2.351 50 10 CECAHN CN1CCN(c2ccc(CNCc3ccco3)cc2)CC1 ZINC000095459022 364387040 /nfs/dbraw/zinc/38/70/40/364387040.db2.gz CBNRPOTUDNROEG-UHFFFAOYSA-N 0 3 285.391 2.321 50 10 CECAHN CC[C@H]([NH2+]C[C@H](C)[S@](C)=O)c1ccccc1[O-] ZINC000119149096 365224160 /nfs/dbraw/zinc/22/41/60/365224160.db2.gz DCNMRLJQSDQHED-QAGHZCBJSA-N 0 3 255.383 2.200 50 10 CECAHN COc1ccccc1[C@H](O)CNCc1ccc2c(c1)CCO2 ZINC000065489033 362826415 /nfs/dbraw/zinc/82/64/15/362826415.db2.gz WZYOWKWTWHHXCE-MRXNPFEDSA-N 0 3 299.370 2.453 50 10 CECAHN CCOC(=O)C1CCN(Cc2cccc(OC)c2O)CC1 ZINC000000819191 361193541 /nfs/dbraw/zinc/19/35/41/361193541.db2.gz KMGWVZBXVGLKKR-UHFFFAOYSA-N 0 3 293.363 2.176 50 10 CECAHN CCOC(=O)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000004590265 361322781 /nfs/dbraw/zinc/32/27/81/361322781.db2.gz QUFAWTYLYGFDOF-ZDUSSCGKSA-N 0 3 263.337 2.167 50 10 CECAHN CCOC(=O)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000004590265 361322786 /nfs/dbraw/zinc/32/27/86/361322786.db2.gz QUFAWTYLYGFDOF-ZDUSSCGKSA-N 0 3 263.337 2.167 50 10 CECAHN CCO[C@H]1C[C@@](O)(C[NH2+]Cc2cc(F)ccc2[O-])C1(C)C ZINC000188053682 395309368 /nfs/dbraw/zinc/30/93/68/395309368.db2.gz LMKCZIOMDZTAGA-GOEBONIOSA-N 0 3 297.370 2.187 50 10 CECAHN CC(=O)N[C@H]1CCCN(Cc2cc(C)c(C)cc2O)C1 ZINC000048621598 400202345 /nfs/dbraw/zinc/20/23/45/400202345.db2.gz ZWNNKDPXWCYMES-HNNXBMFYSA-N 0 3 276.380 2.110 50 10 CECAHN OCc1cccc(CNCc2ccc3c(c2)CCO3)c1 ZINC000222110383 370250736 /nfs/dbraw/zinc/25/07/36/370250736.db2.gz MDEOGHDKPJINTG-UHFFFAOYSA-N 0 3 269.344 2.404 50 10 CECAHN O=C1C(=O)[C@H]2CCC1c1c(F)c(F)c(F)c(F)c12 ZINC000101047620 631498408 /nfs/dbraw/zinc/49/84/08/631498408.db2.gz PVEQGUSNKDOATF-IMJSIDKUSA-N 0 3 258.170 2.356 50 10 CECAHN CC[C@@H]([NH2+]C[C@]1(O)CCSC1)c1ccccc1[O-] ZINC000156202958 188248358 /nfs/dbraw/zinc/24/83/58/188248358.db2.gz YYGCFTIOPQMEHV-TZMCWYRMSA-N 0 3 267.394 2.301 50 10 CECAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCCC1 ZINC000022241846 171382143 /nfs/dbraw/zinc/38/21/43/171382143.db2.gz TZIJVUIDWKCZBC-UHFFFAOYSA-N 0 3 288.391 2.227 50 10 CECAHN O=C1[C@@H]([NH2+]Cc2ccccc2[O-])CCN1Cc1ccccc1 ZINC000078394187 177337024 /nfs/dbraw/zinc/33/70/24/177337024.db2.gz HCTXLPGSPZILRM-INIZCTEOSA-N 0 3 296.370 2.283 50 10 CECAHN COc1cccc(CN(CCO)Cc2ccccc2)c1O ZINC000023017496 361591965 /nfs/dbraw/zinc/59/19/65/361591965.db2.gz DMTNLTIVQZVMPS-UHFFFAOYSA-N 0 3 287.359 2.395 50 10 CECAHN CCOC(=O)CCNCc1ccc(OC)c(C)c1 ZINC000045688376 362165202 /nfs/dbraw/zinc/16/52/02/362165202.db2.gz KCIBQXONKHMNQB-UHFFFAOYSA-N 0 3 251.326 2.046 50 10 CECAHN CCN1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1 ZINC000019633596 361545632 /nfs/dbraw/zinc/54/56/32/361545632.db2.gz ODMFTOZHMMQCGJ-AATRIKPKSA-N 0 3 273.424 2.403 50 10 CECAHN [O-]c1ccc(F)cc1C[N@@H+]1CCC[C@@H]1Cn1ccnc1 ZINC000188414553 369352647 /nfs/dbraw/zinc/35/26/47/369352647.db2.gz VEWVZSFUBQHSAY-CQSZACIVSA-N 0 3 275.327 2.392 50 10 CECAHN [O-]c1ccc(F)cc1C[N@H+]1CCC[C@@H]1Cn1ccnc1 ZINC000188414553 369352654 /nfs/dbraw/zinc/35/26/54/369352654.db2.gz VEWVZSFUBQHSAY-CQSZACIVSA-N 0 3 275.327 2.392 50 10 CECAHN [O-]c1ccc(F)cc1C[NH2+][C@@H](CO)Cc1ccccc1 ZINC000154779731 188161436 /nfs/dbraw/zinc/16/14/36/188161436.db2.gz WSQQFKVPCZVRKK-OAHLLOKOSA-N 0 3 275.323 2.225 50 10 CECAHN CN(C)c1ccc(/C=C/CN2CCC[C@@H](O)C2)cc1 ZINC000023281696 625621103 /nfs/dbraw/zinc/62/11/03/625621103.db2.gz PMTNCRHDKNOHNZ-LLCTXKFZSA-N 0 3 260.381 2.223 50 10 CECAHN CCN(CC)c1ccc([C@@H]2NCCc3nc[nH]c32)c(O)c1 ZINC000065376496 811099925 /nfs/dbraw/zinc/09/99/25/811099925.db2.gz LXSDNXQJRDQAFN-HNNXBMFYSA-N 0 3 286.379 2.197 50 10 CECAHN CCNC(=O)N1CC[C@H]([NH2+][C@H](CC)c2ccccc2[O-])C1 ZINC000156731894 188278923 /nfs/dbraw/zinc/27/89/23/188278923.db2.gz WIMAGYXLDZMBRB-GXTWGEPZSA-N 0 3 291.395 2.237 50 10 CECAHN CCN(CC)c1ccc([C@H]2NCCc3nc[nH]c32)c(O)c1 ZINC000065376495 811099902 /nfs/dbraw/zinc/09/99/02/811099902.db2.gz LXSDNXQJRDQAFN-OAHLLOKOSA-N 0 3 286.379 2.197 50 10 CECAHN CN(C)c1ccc(/C=C/CN2CCN(C)CC2)cc1 ZINC000019632842 361545134 /nfs/dbraw/zinc/54/51/34/361545134.db2.gz QBWFDYRGVGRWMZ-SNAWJCMRSA-N 0 3 259.397 2.013 50 10 CECAHN CC[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccccc1[O-] ZINC000119148902 365224206 /nfs/dbraw/zinc/22/42/06/365224206.db2.gz DCNMRLJQSDQHED-YOIRWDDOSA-N 0 3 255.383 2.200 50 10 CECAHN C[C@H](NC(=O)CN1CCCCCC1)c1ccccc1O ZINC000952968347 815091462 /nfs/dbraw/zinc/09/14/62/815091462.db2.gz GKOXRTBCLXDICI-ZDUSSCGKSA-N 0 3 276.380 2.445 50 10 CECAHN COc1cccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@@H]23)c1[O-] ZINC000022018152 343378528 /nfs/dbraw/zinc/37/85/28/343378528.db2.gz KQMPYPWFWHDARF-DUVNUKRYSA-N 0 3 277.364 2.357 50 10 CECAHN CC[N@@H+](Cc1cccc(OC)c1[O-])C[C@H]1CCCO1 ZINC000065506298 362829067 /nfs/dbraw/zinc/82/90/67/362829067.db2.gz NAGKYDBJLHGZGC-CYBMUJFWSA-N 0 3 265.353 2.402 50 10 CECAHN CC[N@H+](Cc1cccc(OC)c1[O-])C[C@H]1CCCO1 ZINC000065506298 362829075 /nfs/dbraw/zinc/82/90/75/362829075.db2.gz NAGKYDBJLHGZGC-CYBMUJFWSA-N 0 3 265.353 2.402 50 10 CECAHN Cc1cccc(C[NH2+][C@@H](CO)Cc2ccccc2)c1[O-] ZINC000154782976 188161761 /nfs/dbraw/zinc/16/17/61/188161761.db2.gz AXPNTWYDLSWJEE-MRXNPFEDSA-N 0 3 271.360 2.394 50 10 CECAHN O=C1c2ccccc2C(=O)N1[N-][N+](=O)c1ccccc1 ZINC000225293750 370289314 /nfs/dbraw/zinc/28/93/14/370289314.db2.gz SGNPCZBECWYRIE-UHFFFAOYSA-N 0 3 268.252 2.383 50 10 CECAHN Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000000896041 275060796 /nfs/dbraw/zinc/06/07/96/275060796.db2.gz WZRCQWQRFZITDX-CQSZACIVSA-N 0 3 271.316 2.233 50 10 endogenous,in-man CECAHN CCNC(=O)N1CC[C@H]([NH2+][C@@H](CC)c2ccccc2[O-])C1 ZINC000156731749 188278814 /nfs/dbraw/zinc/27/88/14/188278814.db2.gz WIMAGYXLDZMBRB-JSGCOSHPSA-N 0 3 291.395 2.237 50 10 CECAHN CCN(CC)c1ccc(CN2CCC(C(N)=O)CC2)cc1 ZINC000000757285 361190867 /nfs/dbraw/zinc/19/08/67/361190867.db2.gz JEIXXDFAPWIRFB-UHFFFAOYSA-N 0 3 289.423 2.230 50 10 CECAHN C[C@H](O)[C@@H]1CCC[N@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614295 344546542 /nfs/dbraw/zinc/54/65/42/344546542.db2.gz LZBYHXMNTYBGNE-WDEREUQCSA-N 0 3 253.317 2.124 50 10 CECAHN C[C@H](O)[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614295 344546545 /nfs/dbraw/zinc/54/65/45/344546545.db2.gz LZBYHXMNTYBGNE-WDEREUQCSA-N 0 3 253.317 2.124 50 10 CECAHN CCNC(=O)N1CC[C@@H]([NH2+][C@@H](CC)c2ccccc2[O-])C1 ZINC000156731477 188279324 /nfs/dbraw/zinc/27/93/24/188279324.db2.gz WIMAGYXLDZMBRB-OCCSQVGLSA-N 0 3 291.395 2.237 50 10 CECAHN CC[C@@H]([NH2+]C[C@](C)(O)c1cnn(C)c1)c1ccccc1[O-] ZINC000155993911 529180477 /nfs/dbraw/zinc/18/04/77/529180477.db2.gz CZWSEWSOBLHEIY-ZBFHGGJFSA-N 0 3 289.379 2.074 50 10 CECAHN CCN1CCN(Cc2cc(Cl)ccc2O)CC1 ZINC000019633975 361547016 /nfs/dbraw/zinc/54/70/16/361547016.db2.gz VWNZPMOSPPPLOJ-UHFFFAOYSA-N 0 3 254.761 2.183 50 10 CECAHN O=c1ccc2c([nH]1)CCC[C@H]2NCc1ccc2c(c1)CCO2 ZINC000071837212 527486740 /nfs/dbraw/zinc/48/67/40/527486740.db2.gz YGXNOQMXZLVLQD-OAHLLOKOSA-N 0 3 296.370 2.477 50 10 CECAHN C/C(C=C1C(=O)N(C)c2ccccc2N(C)C1=O)=C\N(C)C ZINC000055031853 639338192 /nfs/dbraw/zinc/33/81/92/639338192.db2.gz MFJLNEOWENXGOG-VAWYXSNFSA-N 0 3 299.374 2.018 50 10 CECAHN O[C@H]1Cc2ccccc2[C@@H]1NCc1ccc2c(c1)CCO2 ZINC000085334667 540130856 /nfs/dbraw/zinc/13/08/56/540130856.db2.gz ARYPKHFKGBTWBN-WMZOPIPTSA-N 0 3 281.355 2.369 50 10 CECAHN O=c1[nH]c2ccc(CNCc3ccc4c(c3)CCO4)cc2[nH]1 ZINC000784615419 647869596 /nfs/dbraw/zinc/86/95/96/647869596.db2.gz ABFPKCJAGZHFFI-UHFFFAOYSA-N 0 3 295.342 2.493 50 10 CECAHN CCOC(=O)[C@@H]1CCCN(Cc2cccc(OC)c2O)C1 ZINC000004575461 361321780 /nfs/dbraw/zinc/32/17/80/361321780.db2.gz MNYDLODUPHUFAU-CYBMUJFWSA-N 0 3 293.363 2.176 50 10 CECAHN CC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098042 170066080 /nfs/dbraw/zinc/06/60/80/170066080.db2.gz RNKOUNGYLIIMGQ-INIZCTEOSA-N 0 3 275.396 2.026 50 10 CECAHN CN(C)c1ccc(CNCCOc2ccccn2)cc1 ZINC000057353342 362579381 /nfs/dbraw/zinc/57/93/81/362579381.db2.gz RUQVYRNMYLYRGW-UHFFFAOYSA-N 0 3 271.364 2.316 50 10 CECAHN COc1ccccc1[C@@H](O)CNCc1ccc2c(c1)CCO2 ZINC000065489035 362827137 /nfs/dbraw/zinc/82/71/37/362827137.db2.gz WZYOWKWTWHHXCE-INIZCTEOSA-N 0 3 299.370 2.453 50 10 CECAHN N=C1Nc2nc3ccccc3n2[C@H](c2ccccc2O)N1 ZINC000000530932 283271193 /nfs/dbraw/zinc/27/11/93/283271193.db2.gz IOMOCKOZFKEAHD-CYBMUJFWSA-N 0 3 279.303 2.239 50 10 CECAHN Cc1cc(O)c(CN2CCN(c3cnccn3)CC2)cc1C ZINC000026662024 361644842 /nfs/dbraw/zinc/64/48/42/361644842.db2.gz IAOUVNKLKSAKKE-UHFFFAOYSA-N 0 3 298.390 2.121 50 10 CECAHN [O-]c1ccccc1C[NH2+]Cc1ccc2c(c1)OCO2 ZINC000020124353 171006644 /nfs/dbraw/zinc/00/66/44/171006644.db2.gz AMZWPLMOTQQXTN-UHFFFAOYSA-N 0 3 257.289 2.411 50 10 CECAHN CCN(CC)c1ccc(CN2CCN(C)CC2)cc1 ZINC000022586491 171392888 /nfs/dbraw/zinc/39/28/88/171392888.db2.gz XQXDNBIXVUTJBX-UHFFFAOYSA-N 0 3 261.413 2.280 50 10 CECAHN COc1ccc(N2CCC3(CC2)NCCc2nc[nH]c23)cc1 ZINC000065460321 274113231 /nfs/dbraw/zinc/11/32/31/274113231.db2.gz QUVHRBFCBVEEMQ-UHFFFAOYSA-N 0 3 298.390 2.060 50 10 CECAHN CN(C)c1ccc(CNCc2ccc3c(c2)CCO3)cn1 ZINC000054174618 362516150 /nfs/dbraw/zinc/51/61/50/362516150.db2.gz WEUABVOQHBUJEQ-UHFFFAOYSA-N 0 3 283.375 2.372 50 10 CECAHN COc1ccc2c(c1[O-])C[NH2+]C[C@H]2c1ccc(O)c(O)c1 ZINC000024717556 361612972 /nfs/dbraw/zinc/61/29/72/361612972.db2.gz HCSVOIBUMVAWST-NSHDSACASA-N 0 3 287.315 2.047 50 10 CECAHN CC1=NN(c2ccccc2)C(=S)/C1=C/NCCN(C)C ZINC000109083497 400270064 /nfs/dbraw/zinc/27/00/64/400270064.db2.gz DAEZZIVKEAAEJZ-SDNWHVSQSA-N 0 3 288.420 2.245 50 10 CECAHN CN(C)c1ccc([C@H](CN)NC(=O)OC(C)(C)C)cc1 ZINC000019415855 361533433 /nfs/dbraw/zinc/53/34/33/361533433.db2.gz MDPRFSHJWBTVGK-ZDUSSCGKSA-N 0 3 279.384 2.277 50 10 CECAHN O=c1ccc2c([nH]1)CCC[C@@H]2NCc1ccc2c(c1)CCO2 ZINC000071837213 527487399 /nfs/dbraw/zinc/48/73/99/527487399.db2.gz YGXNOQMXZLVLQD-HNNXBMFYSA-N 0 3 296.370 2.477 50 10 CECAHN CN1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000019865127 361562527 /nfs/dbraw/zinc/56/25/27/361562527.db2.gz KMTKDXVCTVEGRZ-UHFFFAOYSA-N 0 3 256.349 2.293 50 10 CECAHN CN(C)CCOc1cc2c3c(c1)CCCN3CCC2 ZINC000033898233 134776644 /nfs/dbraw/zinc/77/66/44/134776644.db2.gz ACJWFMRGLPVPPI-UHFFFAOYSA-N 0 3 260.381 2.326 50 10 CECAHN C[C@@H](NC(=O)CN1CCCCCC1)c1ccccc1O ZINC000952968343 815092000 /nfs/dbraw/zinc/09/20/00/815092000.db2.gz GKOXRTBCLXDICI-CYBMUJFWSA-N 0 3 276.380 2.445 50 10 CECAHN CCN(CC)c1ccc(CN2CCC[C@@H](O)C2)cc1 ZINC000000757163 361191299 /nfs/dbraw/zinc/19/12/99/361191299.db2.gz CYLAPGBHXFLGTO-MRXNPFEDSA-N 0 3 262.397 2.490 50 10 CECAHN [O-]c1cccc2c1C[N@@H+](Cc1ccccc1)C[C@@H]2O ZINC000039270724 174167838 /nfs/dbraw/zinc/16/78/38/174167838.db2.gz ZBEQVCYVRVMPSY-INIZCTEOSA-N 0 3 255.317 2.441 50 10 CECAHN [O-]c1cccc2c1C[N@H+](Cc1ccccc1)C[C@@H]2O ZINC000039270724 174167839 /nfs/dbraw/zinc/16/78/39/174167839.db2.gz ZBEQVCYVRVMPSY-INIZCTEOSA-N 0 3 255.317 2.441 50 10 CECAHN O[C@H]1Cc2ccccc2[C@H]1NCc1ccc2c(c1)CCO2 ZINC000051188040 643815135 /nfs/dbraw/zinc/81/51/35/643815135.db2.gz ARYPKHFKGBTWBN-FUHWJXTLSA-N 0 3 281.355 2.369 50 10 CECAHN CNCC(=O)N[C@H](C)c1ccc(N2CCCCC2)cc1 ZINC000071752509 363111566 /nfs/dbraw/zinc/11/15/66/363111566.db2.gz UMEJABIAYQRBSK-CYBMUJFWSA-N 0 3 275.396 2.074 50 10 CECAHN Cc1c(CNCc2ccc(N(C)C)cc2)cnn1C ZINC000012395344 361382294 /nfs/dbraw/zinc/38/22/94/361382294.db2.gz YPYOFUYRZQTDIY-UHFFFAOYSA-N 0 3 258.369 2.084 50 10 CECAHN CC[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccccc1[O-] ZINC000252584834 371456985 /nfs/dbraw/zinc/45/69/85/371456985.db2.gz DCNMRLJQSDQHED-MOCULFSLSA-N 0 3 255.383 2.200 50 10 CECAHN Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1 ZINC000000000857 275060814 /nfs/dbraw/zinc/06/08/14/275060814.db2.gz WZRCQWQRFZITDX-AWEZNQCLSA-N 0 3 271.316 2.233 50 10 endogenous,in-man CECAHN C[C@H](O)[C@H]1CCC[N@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614355 344546715 /nfs/dbraw/zinc/54/67/15/344546715.db2.gz LZBYHXMNTYBGNE-QWRGUYRKSA-N 0 3 253.317 2.124 50 10 CECAHN C[C@H](O)[C@H]1CCC[N@@H+](Cc2cc(F)ccc2[O-])C1 ZINC000225614355 344546716 /nfs/dbraw/zinc/54/67/16/344546716.db2.gz LZBYHXMNTYBGNE-QWRGUYRKSA-N 0 3 253.317 2.124 50 10 CECAHN c1csc(SCCCNCc2cc[nH]n2)n1 ZINC000084044554 539487907 /nfs/dbraw/zinc/48/79/07/539487907.db2.gz QQYUHDWHACWJEL-UHFFFAOYSA-N 0 3 254.384 2.138 50 10 CECAHN CC(C)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097794 170065763 /nfs/dbraw/zinc/06/57/63/170065763.db2.gz JQJDPZGJPZTABJ-HNNXBMFYSA-N 0 3 277.412 2.128 50 10 CECAHN CC(C)(C)OC(=O)N1CC[C@H](NCc2ccc(N)cc2)C1 ZINC000058573904 362633666 /nfs/dbraw/zinc/63/36/66/362633666.db2.gz FIPCMCBPZFZPLZ-AWEZNQCLSA-N 0 3 291.395 2.368 50 10 CECAHN C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1ccc(N(C)C)cc1 ZINC000095450956 364384799 /nfs/dbraw/zinc/38/47/99/364384799.db2.gz KDDUJILODJNLKR-KCQAQPDRSA-N 0 3 260.381 2.340 50 10 CECAHN CCNC(=O)CCNCc1ccc(N(CC)CC)cc1 ZINC000019737027 361550196 /nfs/dbraw/zinc/55/01/96/361550196.db2.gz QPIYEANJOIYTTO-UHFFFAOYSA-N 0 3 277.412 2.149 50 10 CECAHN CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098052 170065986 /nfs/dbraw/zinc/06/59/86/170065986.db2.gz ABFMIJKPWJHNBQ-MRXNPFEDSA-N 0 3 289.423 2.416 50 10 CECAHN CC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098043 170065774 /nfs/dbraw/zinc/06/57/74/170065774.db2.gz RNKOUNGYLIIMGQ-MRXNPFEDSA-N 0 3 275.396 2.026 50 10 CECAHN CCOC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000006439088 170201565 /nfs/dbraw/zinc/20/15/65/170201565.db2.gz JXFTZZJMKKNXQB-UHFFFAOYSA-N 0 3 263.337 2.167 50 10 CECAHN Cc1cnn(C[C@H](C)NCc2ccc3c(c2)CCO3)c1 ZINC000069490113 362972311 /nfs/dbraw/zinc/97/23/11/362972311.db2.gz OUKZSPUELZTYBJ-ZDUSSCGKSA-N 0 3 271.364 2.305 50 10 CECAHN CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005098051 170065948 /nfs/dbraw/zinc/06/59/48/170065948.db2.gz ABFMIJKPWJHNBQ-INIZCTEOSA-N 0 3 289.423 2.416 50 10 CECAHN CC[C@H]([NH2+]CC1(CO)CCOCC1)c1ccccc1[O-] ZINC000186293989 344509848 /nfs/dbraw/zinc/50/98/48/344509848.db2.gz OPCWXSJZFACPPP-AWEZNQCLSA-N 0 3 279.380 2.222 50 10 CECAHN CNCC(=O)N[C@@H](C)c1ccc(N2CCCCC2)cc1 ZINC000071752508 363112638 /nfs/dbraw/zinc/11/26/38/363112638.db2.gz UMEJABIAYQRBSK-ZDUSSCGKSA-N 0 3 275.396 2.074 50 10 CECAHN Cc1nn(C)c(C)c1CNCc1cc(C)ccc1O ZINC000078638580 260168344 /nfs/dbraw/zinc/16/83/44/260168344.db2.gz BDXYSBYMSQXVDV-UHFFFAOYSA-N 0 3 259.353 2.341 50 10 CECAHN CC[C@H]([NH2+]C[C@](C)(O)c1cnn(C)c1)c1ccccc1[O-] ZINC000155993815 529622146 /nfs/dbraw/zinc/62/21/46/529622146.db2.gz CZWSEWSOBLHEIY-HOCLYGCPSA-N 0 3 289.379 2.074 50 10 CECAHN Oc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1 ZINC000043151377 362137677 /nfs/dbraw/zinc/13/76/77/362137677.db2.gz QRNFTXLVWOXIBP-UHFFFAOYSA-N 0 3 298.386 2.416 50 10 CECAHN O[C@@H]1Cc2ccccc2[C@@H]1NCc1ccc2c(c1)CCO2 ZINC000085334669 540131047 /nfs/dbraw/zinc/13/10/47/540131047.db2.gz ARYPKHFKGBTWBN-AEFFLSMTSA-N 0 3 281.355 2.369 50 10 CECAHN CCN(CC)C(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000006493413 170206727 /nfs/dbraw/zinc/20/67/27/170206727.db2.gz GSNNJNVVSYRZIU-UHFFFAOYSA-N 0 3 290.407 2.473 50 10 CECAHN Nc1ccc(NC(=O)CN2CCCCCCC2)cc1 ZINC000020265053 171122140 /nfs/dbraw/zinc/12/21/40/171122140.db2.gz IANDZERBLXSPOG-UHFFFAOYSA-N 0 3 261.369 2.473 50 10 CECAHN CC(C)NC(=O)CNCc1ccc(N2CCCCC2)cc1 ZINC000057801332 362595714 /nfs/dbraw/zinc/59/57/14/362595714.db2.gz GSAKXKONLZPIQM-UHFFFAOYSA-N 0 3 289.423 2.291 50 10 CECAHN O[C@@H]1Cc2ccccc2[C@H]1NCc1ccc2c(c1)CCO2 ZINC000085334665 540130997 /nfs/dbraw/zinc/13/09/97/540130997.db2.gz ARYPKHFKGBTWBN-SJLPKXTDSA-N 0 3 281.355 2.369 50 10 CECAHN C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1ccc(N(C)C)cc1 ZINC000095450957 364384446 /nfs/dbraw/zinc/38/44/46/364384446.db2.gz KDDUJILODJNLKR-VNHYZAJKSA-N 0 3 260.381 2.340 50 10 CECAHN COc1cccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@@H]23)c1[O-] ZINC000022018146 171349648 /nfs/dbraw/zinc/34/96/48/171349648.db2.gz KQMPYPWFWHDARF-NOLJZWGESA-N 0 3 277.364 2.357 50 10 CECAHN COc1cccc([C@@H]2[NH2+]CC[C@]3(O)CCCC[C@H]23)c1[O-] ZINC000008553101 343362969 /nfs/dbraw/zinc/36/29/69/343362969.db2.gz KQMPYPWFWHDARF-IVMMDQJWSA-N 0 3 277.364 2.357 50 10 CECAHN CCOc1ccc(CN[C@@H]2CCOC2)cc1COC(C)=O ZINC000065526382 362831796 /nfs/dbraw/zinc/83/17/96/362831796.db2.gz SJDILJAXQJOBPK-OAHLLOKOSA-N 0 3 293.363 2.027 50 10 CECAHN CN(C)c1ccc(CN(C)Cc2ccc(C(N)=O)cc2)cc1 ZINC000012551230 361390711 /nfs/dbraw/zinc/39/07/11/361390711.db2.gz CTULGKFWYYPVEL-UHFFFAOYSA-N 0 3 297.402 2.484 50 10 CECAHN CCN(CC)c1ccc(CNCCC(=O)OC)cc1 ZINC000019736878 361550208 /nfs/dbraw/zinc/55/02/08/361550208.db2.gz MPWWEJJJWDRPDO-UHFFFAOYSA-N 0 3 264.369 2.186 50 10 CECAHN Cc1cc([O-])c(C[NH+]2CCC3(CC2)OCCO3)cc1C ZINC000026609476 361642925 /nfs/dbraw/zinc/64/29/25/361642925.db2.gz CMADTYKULPPEQW-UHFFFAOYSA-N 0 3 277.364 2.348 50 10 CECAHN Cc1cccc(C[NH+]2CCC(N3CCCC3=O)CC2)c1[O-] ZINC000071735465 176257617 /nfs/dbraw/zinc/25/76/17/176257617.db2.gz TXGXZANPVLYEGU-UHFFFAOYSA-N 0 3 288.391 2.287 50 10 CECAHN C[N@@H+]1CCCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000023281673 625621471 /nfs/dbraw/zinc/62/14/71/625621471.db2.gz ITYPSRCKXQNHNG-UHFFFAOYSA-N 0 3 299.212 2.292 50 10 CECAHN C[N@H+]1CCCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000023281673 625621476 /nfs/dbraw/zinc/62/14/76/625621476.db2.gz ITYPSRCKXQNHNG-UHFFFAOYSA-N 0 3 299.212 2.292 50 10 CECAHN CN(C)c1ccc(/C=C/CN2CCC[C@H](O)C2)cc1 ZINC000023281698 625620164 /nfs/dbraw/zinc/62/01/64/625620164.db2.gz PMTNCRHDKNOHNZ-WMHVBEDNSA-N 0 3 260.381 2.223 50 10 CECAHN CON1CCC([NH2+][C@@H](C)c2cc(F)ccc2[O-])CC1 ZINC000585087395 813669783 /nfs/dbraw/zinc/66/97/83/813669783.db2.gz RLMRIRQJBGIRKX-JTQLQIEISA-N 0 3 268.332 2.208 50 10 CECAHN CC[C@H]([NH2+]C[C@]1(O)CCSC1)c1ccccc1[O-] ZINC000156202853 188248510 /nfs/dbraw/zinc/24/85/10/188248510.db2.gz YYGCFTIOPQMEHV-GXTWGEPZSA-N 0 3 267.394 2.301 50 10 CECAHN CN(C)c1ccc([C@@H](CN)NC(=O)OC(C)(C)C)cc1 ZINC000019415853 361533786 /nfs/dbraw/zinc/53/37/86/361533786.db2.gz MDPRFSHJWBTVGK-CYBMUJFWSA-N 0 3 279.384 2.277 50 10 CECAHN CC[C@H]([NH2+]C[C@H](C)[S@](C)=O)c1ccccc1[O-] ZINC000252584835 371457199 /nfs/dbraw/zinc/45/71/99/371457199.db2.gz DCNMRLJQSDQHED-ZMNCSTGQSA-N 0 3 255.383 2.200 50 10 CECAHN CCO[C@@H]1C[C@](O)(C[NH2+]Cc2cc(F)ccc2[O-])C1(C)C ZINC000188053611 395309922 /nfs/dbraw/zinc/30/99/22/395309922.db2.gz LMKCZIOMDZTAGA-ZBFHGGJFSA-N 0 3 297.370 2.187 50 10 CECAHN CC[C@H]([NH2+]C[C@@](C)(O)c1cnn(C)c1)c1ccccc1[O-] ZINC000155994037 529616889 /nfs/dbraw/zinc/61/68/89/529616889.db2.gz CZWSEWSOBLHEIY-GOEBONIOSA-N 0 3 289.379 2.074 50 10 CECAHN COc1cccc([C@@H]2[NH2+]CC[C@@]3(O)CCCC[C@H]23)c1[O-] ZINC000043157570 362138847 /nfs/dbraw/zinc/13/88/47/362138847.db2.gz KQMPYPWFWHDARF-INWMFGNUSA-N 0 3 277.364 2.357 50 10 CECAHN COc1ccc2c(c1[O-])C[NH2+]C[C@@H]2c1ccc(O)c(O)c1 ZINC000024717553 277447767 /nfs/dbraw/zinc/44/77/67/277447767.db2.gz HCSVOIBUMVAWST-LLVKDONJSA-N 0 3 287.315 2.047 50 10 CECAHN CC(/C=C/N(C)C)=C1C(=O)N(C)c2ccccc2N(C)C1=O ZINC000051129949 277928086 /nfs/dbraw/zinc/92/80/86/277928086.db2.gz KYGYXVQGIAWPGC-ZHACJKMWSA-N 0 3 299.374 2.018 50 10 CECAHN Cc1n[nH]cc1CNCc1ccc2c(c1)CCCN2C ZINC000050266782 362412430 /nfs/dbraw/zinc/41/24/30/362412430.db2.gz LRAWHFJQPLUKKE-UHFFFAOYSA-N 0 3 270.380 2.390 50 10 CECAHN CCOC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000004590263 361322947 /nfs/dbraw/zinc/32/29/47/361322947.db2.gz QUFAWTYLYGFDOF-CYBMUJFWSA-N 0 3 263.337 2.167 50 10 CECAHN CCOC(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000004590263 361322950 /nfs/dbraw/zinc/32/29/50/361322950.db2.gz QUFAWTYLYGFDOF-CYBMUJFWSA-N 0 3 263.337 2.167 50 10 CECAHN CC(C)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097795 170065733 /nfs/dbraw/zinc/06/57/33/170065733.db2.gz JQJDPZGJPZTABJ-OAHLLOKOSA-N 0 3 277.412 2.128 50 10 CECAHN CC(C)(C)OC(=O)N1CC[C@@H](NCc2ccc(N)cc2)C1 ZINC000058573906 394565762 /nfs/dbraw/zinc/56/57/62/394565762.db2.gz FIPCMCBPZFZPLZ-CQSZACIVSA-N 0 3 291.395 2.368 50 10 CECAHN CCO[C@@H]1C[C@@](O)(C[NH2+]Cc2cc(F)ccc2[O-])C1(C)C ZINC000188053658 395309272 /nfs/dbraw/zinc/30/92/72/395309272.db2.gz LMKCZIOMDZTAGA-GDBMZVCRSA-N 0 3 297.370 2.187 50 10 CECAHN O=C1[C@H]([NH2+]Cc2ccccc2[O-])CCN1Cc1ccccc1 ZINC000078394192 177336974 /nfs/dbraw/zinc/33/69/74/177336974.db2.gz HCTXLPGSPZILRM-MRXNPFEDSA-N 0 3 296.370 2.283 50 10 CECAHN CON1CCC([NH2+][C@H](C)c2cc(F)ccc2[O-])CC1 ZINC000585087396 813669284 /nfs/dbraw/zinc/66/92/84/813669284.db2.gz RLMRIRQJBGIRKX-SNVBAGLBSA-N 0 3 268.332 2.208 50 10 CECAHN CCNC(=O)N1CC[C@@H]([NH2+][C@H](CC)c2ccccc2[O-])C1 ZINC000156731614 188279238 /nfs/dbraw/zinc/27/92/38/188279238.db2.gz WIMAGYXLDZMBRB-TZMCWYRMSA-N 0 3 291.395 2.237 50 10 CECAHN Cc1ccc(/C=C2/SC(=S)N(CCN(C)C)C2=O)o1 ZINC000014171038 361449955 /nfs/dbraw/zinc/44/99/55/361449955.db2.gz CTUBLZSBKVZKCC-DHZHZOJOSA-N 0 3 296.417 2.351 50 10 CECAHN