smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[NH2+]CCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1 ZINC000013825361 201918188 /nfs/dbraw/zinc/91/81/88/201918188.db2.gz CMLMIINENSPQKQ-UHFFFAOYSA-N 1 0 340.492 0.805 1 0 ECAFRO C[NH+]1CCN(CCNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1 ZINC000022939291 202096002 /nfs/dbraw/zinc/09/60/02/202096002.db2.gz CAAUXNQASKNABQ-UHFFFAOYSA-N 1 0 343.431 0.943 1 0 ECAFRO [O-][n+]1nc(NCC[NH+]2CCCCC2)[n+]([O-])c2cc3c(cc21)CCC3 ZINC000101966153 204028948 /nfs/dbraw/zinc/02/89/48/204028948.db2.gz JAGUZUDBQKUVSN-UHFFFAOYSA-N 1 0 329.404 0.888 1 0 ECAFRO COC(=O)c1cc(Br)cnc1N1CC[C@@H]([NH3+])[C@@H](O)C1 ZINC000169304579 206548756 /nfs/dbraw/zinc/54/87/56/206548756.db2.gz QFTVVHIQSNGZPF-ZJUUUORDSA-N 1 0 330.182 0.529 1 0 ECAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NCc1nc(C)c(C)[nH]c1=O ZINC000028825453 202177434 /nfs/dbraw/zinc/17/74/34/202177434.db2.gz WDZPUCTUFBNLJB-HNNXBMFYSA-N 1 0 344.415 0.895 1 0 ECAFRO CNC1=N[S@@](=O)N=C1NCCSCc1ccc(C[NH+](C)C)o1 ZINC000253695151 201188275 /nfs/dbraw/zinc/18/82/75/201188275.db2.gz MLEQRRUOXXDANO-JOCHJYFZSA-N 1 0 343.478 0.773 1 0 ECAFRO C[NH+](C)CCNc1nc2sc3ccccc3n2c(=O)c1C(N)=O ZINC000103167183 204064662 /nfs/dbraw/zinc/06/46/62/204064662.db2.gz AUJGXVYDVBPSSK-UHFFFAOYSA-N 1 0 331.401 0.982 1 0 ECAFRO CC[C@@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCN(C=O)CCC[N@@H+]21 ZINC000070454162 560048682 /nfs/dbraw/zinc/04/86/82/560048682.db2.gz TYRJPNHABXLXHV-IXDOHACOSA-N 1 0 337.464 0.905 1 0 biogenic,in-vitro ECAFRO CCOc1ccc2c(c1)[n+]([O-])c(NCC[NH+]1CCCCC1)n[n+]2[O-] ZINC000101104346 219116259 /nfs/dbraw/zinc/11/62/59/219116259.db2.gz ZYMNWZMYWAVFSK-UHFFFAOYSA-N 1 0 333.392 0.798 1 0 ECAFRO CCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCCC3)ccc2c1=O ZINC000028641143 202174628 /nfs/dbraw/zinc/17/46/28/202174628.db2.gz VOPQXRMNIUVMTB-UHFFFAOYSA-N 1 0 344.415 0.925 1 0 ECAFRO [NH3+]CCCN1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000029337248 202185709 /nfs/dbraw/zinc/18/57/09/202185709.db2.gz LUNIICHAJRHSEG-UHFFFAOYSA-N 1 0 330.432 0.639 1 0 ECAFRO C[C@]1(O)CC[C@@H]2CC[C@H](C(=O)NCc3ccc(C(N)=[NH2+])cc3)N2C1=O ZINC000026735054 202147929 /nfs/dbraw/zinc/14/79/29/202147929.db2.gz GKFBOXZXQWZDSW-IYOUNJFTSA-N 1 0 344.415 0.491 1 0 ECAFRO Cc1c(N2CC[C@@H]([NH3+])C2)c(F)cc2c1n(C1CC1)c(=O)n(N)c2=O ZINC000028884448 202178617 /nfs/dbraw/zinc/17/86/17/202178617.db2.gz APNFNASNMSAHKF-SECBINFHSA-N 1 0 333.367 0.197 1 0 ECAFRO CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C)[C@H]1O5 ZINC000029551849 202189500 /nfs/dbraw/zinc/18/95/00/202189500.db2.gz WZKKHNQPRSDJFT-UPQOXJCWSA-N 1 0 344.411 0.681 1 0 ECAFRO Cn1c2nc(N)c(C[NH3+])c(-c3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000035900065 202310740 /nfs/dbraw/zinc/31/07/40/202310740.db2.gz IPGCEACLSSMOTO-UHFFFAOYSA-N 1 0 345.790 0.994 1 0 ECAFRO COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCC[NH3+] ZINC000028019236 202164438 /nfs/dbraw/zinc/16/44/38/202164438.db2.gz CTXNPYSCDAXUNX-UHFFFAOYSA-N 1 0 333.392 0.977 1 0 ECAFRO CCCC(O)(CCC)CCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000066080161 215008147 /nfs/dbraw/zinc/00/81/47/215008147.db2.gz CQUHLFTYRMCWNT-YYIAUSFCSA-N 1 0 347.496 0.637 1 0 ECAFRO C[NH2+]C[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCC2)[C@H](O)[C@@H]1O ZINC000013776781 211636314 /nfs/dbraw/zinc/63/63/14/211636314.db2.gz QCLSNNMFXOWOIM-XNIJJKJLSA-N 1 0 348.407 0.019 1 0 ECAFRO CC(=O)Nc1cc(N2CC[NH+](C)CC2)nc(-n2nc(C)cc2C)n1 ZINC000040379862 534698451 /nfs/dbraw/zinc/69/84/51/534698451.db2.gz WSJKENGAIRXRGV-UHFFFAOYSA-N 1 0 329.408 0.989 1 0 ECAFRO CC(=O)O[C@H](C)[C@@](O)(C(=O)OCC1=CC[N@@H+]2CC[C@H](O)[C@H]12)C(C)C ZINC000033830188 560088856 /nfs/dbraw/zinc/08/88/56/560088856.db2.gz YFQPDKABPCMKCA-DUUDNCRHSA-N 1 0 341.404 0.244 1 0 biogenic,in-vitro ECAFRO [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCC3 ZINC000101965682 219176785 /nfs/dbraw/zinc/17/67/85/219176785.db2.gz TUEHXQSNBLKKBH-UHFFFAOYSA-N 1 0 345.403 0.125 1 0 ECAFRO CCCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000066102963 215011888 /nfs/dbraw/zinc/01/18/88/215011888.db2.gz RCXJPSZNTHETPE-YYIAUSFCSA-N 1 0 333.469 0.513 1 0 ECAFRO CC(C)=CCn1c(O[C@@H]2CC[NH2+]C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096916219 218899518 /nfs/dbraw/zinc/89/95/18/218899518.db2.gz HGXDFOUTFNPJIF-LLVKDONJSA-N 1 0 333.392 0.141 1 0 ECAFRO COC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000040833897 213391539 /nfs/dbraw/zinc/39/15/39/213391539.db2.gz WBUKRDOSNJTSTC-YTDWTQRBSA-N 1 0 334.372 0.818 1 0 ECAFRO CCC[NH+](CCC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO ZINC000001630867 209771301 /nfs/dbraw/zinc/77/13/01/209771301.db2.gz BUYTVUNILOJUFD-BFHYXJOUSA-N 1 0 325.409 0.615 1 0 ECAFRO C[NH+](C)Cc1ccc(CSCCNC2=N[S@@](=O)N=C2N)o1 ZINC000253632902 536011777 /nfs/dbraw/zinc/01/17/77/536011777.db2.gz IZTBLLPMEZOKSV-NRFANRHFSA-N 1 0 329.451 0.512 1 0 ECAFRO C[NH+](C)Cc1ccc(CSCCNC2=N[S@](=O)N=C2N)o1 ZINC000253632904 536011718 /nfs/dbraw/zinc/01/17/18/536011718.db2.gz IZTBLLPMEZOKSV-OAQYLSRUSA-N 1 0 329.451 0.512 1 0 ECAFRO Cc1c(N2CC[C@H](C[NH3+])C2)c(F)cc2c1n(C1CC1)c(=O)n(N)c2=O ZINC000034021482 212973045 /nfs/dbraw/zinc/97/30/45/212973045.db2.gz YIVGSUPJSMHNEV-SNVBAGLBSA-N 1 0 347.394 0.444 1 0 ECAFRO CN(CC[NH+](C)C)[C@H]1CN(Cc2ccc(F)cc2)S(=O)(=O)C1 ZINC000072136276 216025477 /nfs/dbraw/zinc/02/54/77/216025477.db2.gz IWPNSAKCNBKSHP-HNNXBMFYSA-N 1 0 329.441 0.833 3 0 ECAFRO COc1ccc(NC2=N[C@@H]3NNC(N)=C3C3=C2C[N@H+](C)CC3)cc1 ZINC000169313721 534185572 /nfs/dbraw/zinc/18/55/72/534185572.db2.gz DLOHSGDSFPUNHM-RHSMWYFYSA-N 1 0 326.404 0.969 1 0 ECAFRO OCCCC[C@H](O)CCCCCCCC[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000095909869 560059498 /nfs/dbraw/zinc/05/94/98/560059498.db2.gz RESBTRYGXXYJTJ-DUQPFJRNSA-N 1 0 347.496 0.685 1 0 biogenic,in-vitro ECAFRO COc1cc([C@@H]2SCC(=O)N2CCN2CC[NH2+]CC2)ccc1O ZINC000103180038 219266426 /nfs/dbraw/zinc/26/64/26/219266426.db2.gz OWEWZYMNHOVMBN-INIZCTEOSA-N 1 0 337.445 0.880 1 0 ECAFRO COc1ccc(NC2=N[C@H]3NNC(N)=C3C3=C2C[N@H+](C)CC3)cc1 ZINC000103265071 219279533 /nfs/dbraw/zinc/27/95/33/219279533.db2.gz DLOHSGDSFPUNHM-YOEHRIQHSA-N 1 0 326.404 0.969 1 0 ECAFRO Cc1cc(S(N)(=O)=O)c(SCCNC2=[NH+]CCN2)cc1Cl ZINC000040834886 213391397 /nfs/dbraw/zinc/39/13/97/213391397.db2.gz YVNZXOCRFGKCEG-UHFFFAOYSA-N 1 0 348.881 0.937 1 0 ECAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CO ZINC000028360771 581096646 /nfs/dbraw/zinc/09/66/46/581096646.db2.gz HXAVEIDDHUAVRK-ZDUSSCGKSA-N 1 0 325.796 0.398 1 0 ECAFRO Cn1c(SCC[NH+]2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004162138 210135437 /nfs/dbraw/zinc/13/54/37/210135437.db2.gz DFOPURLGQJTSNZ-UHFFFAOYSA-N 1 0 337.449 0.549 3 0 ECAFRO O=C1C2=C(SCCS2)C(=O)N1C[C@H](O)C[NH+]1CCCCC1 ZINC000103281046 219282495 /nfs/dbraw/zinc/28/24/95/219282495.db2.gz NTOYOZDMALLHSF-SNVBAGLBSA-N 1 0 328.459 0.894 1 0 ECAFRO Cc1cccc(Nc2nc(N[C@@H]3COC[C@@H]3[NH3+])ncc2C(N)=O)c1 ZINC000072123119 216014902 /nfs/dbraw/zinc/01/49/02/216014902.db2.gz BDGFNUAQDSGUKL-QWHCGFSZSA-N 1 0 328.376 0.766 1 0 ECAFRO CCOC(=O)c1csc(NC(=O)CCN2CC[NH+](C)CC2)n1 ZINC000019365664 212021181 /nfs/dbraw/zinc/02/11/81/212021181.db2.gz GIIRGXQHYFGMPI-UHFFFAOYSA-N 1 0 326.422 0.896 1 0 ECAFRO Cc1cc2c(cc1C)-n1nnnc1[C@H](N1CCC[NH2+]CC1)C(=O)N2 ZINC000095598947 218445013 /nfs/dbraw/zinc/44/50/13/218445013.db2.gz IODQRDMHSHHKQG-AWEZNQCLSA-N 1 0 327.392 0.568 3 0 ECAFRO [NH3+][C@H](CCCCNC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027988 574415243 /nfs/dbraw/zinc/41/52/43/574415243.db2.gz REJKISVMGFTRTQ-ZIAGYGMSSA-N 1 0 332.404 0.736 1 0 endogenous,in-vitro ECAFRO CC[C@H]1[NH2+][C@H]2C[C@]3(c4ccccc4N(OC)C3=O)[C@@H]3OC[C@H]2[C@H]1[C@@H]3O ZINC000040403626 213299157 /nfs/dbraw/zinc/29/91/57/213299157.db2.gz VUCHHGHARFHJBQ-ZIUMQGQMSA-N 1 0 344.411 0.979 1 0 ECAFRO CC(=O)N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@H+]3C)[C@H]1O5 ZINC000036221115 213076925 /nfs/dbraw/zinc/07/69/25/213076925.db2.gz WZKKHNQPRSDJFT-UBDCPRGSSA-N 1 0 344.411 0.681 1 0 ECAFRO CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@@H]([NH3+])[C@@H]4C3)c(F)c2)C(=O)O1 ZINC000101502826 219129343 /nfs/dbraw/zinc/12/93/43/219129343.db2.gz PXLOZRJYERMRLK-BCUIYNNISA-N 1 0 348.378 0.680 1 0 ECAFRO CC[N@@H+]1CC[C@]2(C(=O)N3CCOCC3)CCN(C(=O)NC)CC[C@@H]12 ZINC000299843037 257655609 /nfs/dbraw/zinc/65/56/09/257655609.db2.gz LFKOTACFKKCFMD-PBHICJAKSA-N 1 0 338.452 0.361 1 0 ECAFRO COc1ccc(NC2=N[C@@H]3NNC(N)=C3C3=C2C[N@H+](C)CC3)cc1 ZINC000103265073 219278571 /nfs/dbraw/zinc/27/85/71/219278571.db2.gz DLOHSGDSFPUNHM-WMLDXEAASA-N 1 0 326.404 0.969 1 0 ECAFRO COc1cccc(-c2c(C[NH3+])c(N)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000038266845 213206697 /nfs/dbraw/zinc/20/66/97/213206697.db2.gz WXWFNEBRVXUMEU-UHFFFAOYSA-N 1 0 341.371 0.349 1 0 ECAFRO CC(C)=CCn1c(OC[C@@H]2CCC[NH2+]2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096916215 218899504 /nfs/dbraw/zinc/89/95/04/218899504.db2.gz CVJWBMIJZVYAIY-LBPRGKRZSA-N 1 0 347.419 0.531 1 0 ECAFRO Cn1c2[nH]c(-c3ccc(OCC[NH+](C)C)cc3)nc2c(=O)n(C)c1=O ZINC000103269581 219279927 /nfs/dbraw/zinc/27/99/27/219279927.db2.gz VDABXKVHAPGDRV-UHFFFAOYSA-N 1 0 343.387 0.568 1 0 ECAFRO [O-][n+]1nc(NCC[NH+]2CCCCC2)[n+]([O-])c2ccc3c(c21)CCC3 ZINC000102062744 219183799 /nfs/dbraw/zinc/18/37/99/219183799.db2.gz HHZSTTAHZDMVGC-UHFFFAOYSA-N 1 0 329.404 0.888 1 0 ECAFRO CCOC(=O)CCNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1 ZINC000003825451 210077038 /nfs/dbraw/zinc/07/70/38/210077038.db2.gz XWBTYVRNZDWHJG-CYBMUJFWSA-N 1 0 346.387 0.923 1 0 ECAFRO O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@H]1[NH2+]CC[C@H]1O ZINC000073198287 216361938 /nfs/dbraw/zinc/36/19/38/216361938.db2.gz TXLFFZZEFZBAKZ-MFKMUULPSA-N 1 0 341.289 0.707 1 0 ECAFRO C[NH+]1CCN(CNC(=O)n2c3ccccc3n(C3CC3)c2=O)CC1 ZINC000022939315 212338555 /nfs/dbraw/zinc/33/85/55/212338555.db2.gz CLWVDIOYXBAMQX-UHFFFAOYSA-N 1 0 329.404 0.901 1 0 ECAFRO O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)N1CC[NH2+]CC1 ZINC000042922160 581100822 /nfs/dbraw/zinc/10/08/22/581100822.db2.gz TZJJVUZBPNABSN-UHFFFAOYSA-N 1 0 341.415 0.611 1 0 ECAFRO C[NH+](C)CCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O ZINC000066074339 215006768 /nfs/dbraw/zinc/00/67/68/215006768.db2.gz ALYOPFXNKXEGSQ-UHFFFAOYSA-N 1 0 348.432 0.861 1 0 ECAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(CCO)c3N)cn1 ZINC000066104782 215013623 /nfs/dbraw/zinc/01/36/23/215013623.db2.gz UDYXTWRJETXAKK-NSHDSACASA-N 1 0 341.419 0.714 1 0 ECAFRO O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)[C@@H]1[NH2+]CC[C@H]1O ZINC000073200506 216363377 /nfs/dbraw/zinc/36/33/77/216363377.db2.gz TXLFFZZEFZBAKZ-ZWNOBZJWSA-N 1 0 341.289 0.707 1 0 ECAFRO C[NH+](C)Cc1ccc(CSCCNC2=NS(=O)(=O)N=C2N)o1 ZINC000001585786 201358544 /nfs/dbraw/zinc/35/85/44/201358544.db2.gz HOTSJBVHVXZHAJ-UHFFFAOYSA-N 1 0 345.450 0.178 1 0 ECAFRO Cn1nc(C(N)=O)c2c1-c1nc(NC3CC[NH+](C)CC3)ncc1CC2 ZINC000045392470 202551808 /nfs/dbraw/zinc/55/18/08/202551808.db2.gz VEQZWOXFCXFUCF-UHFFFAOYSA-N 1 0 341.419 0.581 1 0 ECAFRO C[NH+](C)CCN1CCN([C@@H]2CN(C3CCCC3)S(=O)(=O)C2)CC1 ZINC000072140803 203167798 /nfs/dbraw/zinc/16/77/98/203167798.db2.gz NDJWTGDVHBDNIX-MRXNPFEDSA-N 1 0 344.525 0.122 3 0 ECAFRO COc1ccc(C[C@H]2CNC(=[NH2+])N=C2N)cc1OS(C)(=O)=O ZINC000013757886 201913964 /nfs/dbraw/zinc/91/39/64/201913964.db2.gz VUAPNJAVQJRKML-VIFPVBQESA-N 1 0 326.378 0.297 1 0 ECAFRO CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H]([NH3+])C3)c21 ZINC000040957449 202469112 /nfs/dbraw/zinc/46/91/12/202469112.db2.gz PHWHNHYZZNJPLB-MRVPVSSYSA-N 1 0 342.363 0.257 1 0 ECAFRO Nc1ccn([C@@H]2CS[C@H](COC(=O)OCCCC[NH3+])O2)c(=O)n1 ZINC000026490466 202144129 /nfs/dbraw/zinc/14/41/29/202144129.db2.gz VTBSZPIKMDFTRQ-WDEREUQCSA-N 1 0 344.393 0.306 1 0 ECAFRO CC[N@@H+]1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(N)nc2OC)C1 ZINC000022778620 202090557 /nfs/dbraw/zinc/09/05/57/202090557.db2.gz NQAOXCXKUPNSLL-SNVBAGLBSA-N 1 0 341.843 0.692 1 0 ECAFRO COC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000026718669 202147564 /nfs/dbraw/zinc/14/75/64/202147564.db2.gz AEGSQHAAOFZYRI-JKSUJKDBSA-N 1 0 344.367 0.998 1 0 ECAFRO CNC(=O)c1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000029417363 202186242 /nfs/dbraw/zinc/18/62/42/202186242.db2.gz HDZZVBSQIZPFRO-TXJQQHPJSA-N 1 0 326.396 0.852 1 0 ECAFRO COc1cc2c(cc1OC)[C@@](C)([C@@H](O)[C@H](O)C(C)(C)O)[NH2+]CC2 ZINC000031854048 202211338 /nfs/dbraw/zinc/21/13/38/202211338.db2.gz OZIMZSMSNSUPFN-ZOBUZTSGSA-N 1 0 325.405 0.557 1 0 ECAFRO [NH3+]CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050026996 571765445 /nfs/dbraw/zinc/76/54/45/571765445.db2.gz DZHDVYLBNKMLMB-DZGCQCFKSA-N 1 0 332.404 0.736 1 0 endogenous,in-man ECAFRO O=C1NCC2(CC[NH+](C[C@H](O)[C@H]3COc4ccccc4O3)CC2)O1 ZINC000028761986 202176868 /nfs/dbraw/zinc/17/68/68/202176868.db2.gz SUMKWEBIWRCMOI-SWLSCSKDSA-N 1 0 334.372 0.762 1 0 ECAFRO [NH3+][C@H]1CN(Cc2ccc(-n3cncn3)cc2)C[C@H]1C(=O)N1CCCC1 ZINC000028954992 202179609 /nfs/dbraw/zinc/17/96/09/202179609.db2.gz FMAPRDREHYFIMQ-SJORKVTESA-N 1 0 340.431 0.649 1 0 ECAFRO NC(=[NH2+])c1cccc(S(=O)(=O)NCC(=O)NC2CCCCC2)c1 ZINC000095566012 203762480 /nfs/dbraw/zinc/76/24/80/203762480.db2.gz SBVPMOUWJBOMKA-UHFFFAOYSA-N 1 0 338.433 0.698 1 0 ECAFRO C[NH+](C)CCN1CCN([C@H]2CN(C3CCCC3)S(=O)(=O)C2)CC1 ZINC000072140804 203168632 /nfs/dbraw/zinc/16/86/32/203168632.db2.gz NDJWTGDVHBDNIX-INIZCTEOSA-N 1 0 344.525 0.122 3 0 ECAFRO COc1ccc([C@H]2SCC(=O)N2CCN2CC[NH2+]CC2)cc1O ZINC000103197052 219268579 /nfs/dbraw/zinc/26/85/79/219268579.db2.gz KBZIJBSYZWNYEN-MRXNPFEDSA-N 1 0 337.445 0.880 1 0 ECAFRO [NH3+][C@H]1CN(C(=O)c2cnc3ccccc3n2)C[C@H]1C(=O)N1CCCC1 ZINC000038972784 213230713 /nfs/dbraw/zinc/23/07/13/213230713.db2.gz XDSKICAQKGYYJF-OLZOCXBDSA-N 1 0 339.399 0.652 1 0 in-vivo ECAFRO [NH3+]CCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027353 571767648 /nfs/dbraw/zinc/76/76/48/571767648.db2.gz DZHDVYLBNKMLMB-UKRRQHHQSA-N 1 0 332.404 0.736 1 0 endogenous,in-man ECAFRO [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000050027987 574415217 /nfs/dbraw/zinc/41/52/17/574415217.db2.gz REJKISVMGFTRTQ-UONOGXRCSA-N 1 0 332.404 0.736 1 0 endogenous,in-vitro ECAFRO COc1ccc([C@@H]2SCC(=O)N2CCN2CC[NH2+]CC2)cc1O ZINC000103197054 219268059 /nfs/dbraw/zinc/26/80/59/219268059.db2.gz KBZIJBSYZWNYEN-INIZCTEOSA-N 1 0 337.445 0.880 1 0 ECAFRO O=C(Nc1ccccc1)[C@H]1O[C@H](CCN2CC[NH2+]CC2)CC[C@@H]1O ZINC000067870578 215235837 /nfs/dbraw/zinc/23/58/37/215235837.db2.gz RYLIVGKAQGQVQX-ULQDDVLXSA-N 1 0 333.432 0.829 1 0 ECAFRO NC(=O)[C@H]1CC=NN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000040864151 213395243 /nfs/dbraw/zinc/39/52/43/213395243.db2.gz WCQGCBAZRKARLN-PRHODGIISA-N 1 0 328.294 0.436 1 0 ECAFRO C[NH+](C)CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000038441713 213209149 /nfs/dbraw/zinc/20/91/49/213209149.db2.gz YFEBSLWZVOUEBO-CYBMUJFWSA-N 1 0 329.356 0.362 1 0 ECAFRO COc1ccccc1-c1c(C[NH3+])c(N)nc2c1c(=O)n(C)c(=O)n2C ZINC000038223874 213206084 /nfs/dbraw/zinc/20/60/84/213206084.db2.gz CMTNDUWGFAHFSE-UHFFFAOYSA-N 1 0 341.371 0.349 1 0 ECAFRO CCC(CC)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC[NH2+]1)C(N)=O ZINC000003931519 210093823 /nfs/dbraw/zinc/09/38/23/210093823.db2.gz BENNJCHHUVVJJK-STQMWFEESA-N 1 0 340.468 0.430 1 0 ECAFRO CN1CCN(c2nc3sc4ccccc4n3c(=O)c2C(N)=O)CC1 ZINC000103167951 219264781 /nfs/dbraw/zinc/26/47/81/219264781.db2.gz AULXTWNLHMVGBY-UHFFFAOYSA-N 1 0 343.412 0.760 1 0 ECAFRO COC(=O)c1cc(Br)cnc1N1CC[C@H]([NH3+])[C@@H](O)C1 ZINC000169304580 533718045 /nfs/dbraw/zinc/71/80/45/533718045.db2.gz QFTVVHIQSNGZPF-UWVGGRQHSA-N 1 0 330.182 0.529 1 0 ECAFRO [NH3+]CCNc1cc2c(cc1F)c(=O)c(C(=O)NCCO)cn2C1CC1 ZINC000073196194 216362665 /nfs/dbraw/zinc/36/26/65/216362665.db2.gz GHOOCGCTBBXNJP-UHFFFAOYSA-N 1 0 348.378 0.568 1 0 ECAFRO CCCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000066102295 215011290 /nfs/dbraw/zinc/01/12/90/215011290.db2.gz RCXJPSZNTHETPE-MWDXBVQZSA-N 1 0 333.469 0.513 1 0 ECAFRO NC(=O)c1cc([C@H](O)C[NH2+]C[C@H]2COc3ccccc3O2)ccc1O ZINC000026987074 212544153 /nfs/dbraw/zinc/54/41/53/212544153.db2.gz OPRZKULXAYAKPF-SWLSCSKDSA-N 1 0 344.367 0.954 1 0 ECAFRO CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@@H]([NH3+])CC1CCCCC1 ZINC000026657464 212529513 /nfs/dbraw/zinc/52/95/13/212529513.db2.gz GUGSOYHTFXNBRW-RRFJBIMHSA-N 1 0 336.498 0.725 1 0 ECAFRO O=C1c2c([n+]([O-])c3ccccc3[n+]2[O-])CCN1CC[NH+]1CCCCC1 ZINC000101344471 219123058 /nfs/dbraw/zinc/12/30/58/219123058.db2.gz FBIIFEKMVHRIGI-UHFFFAOYSA-N 1 0 342.399 0.591 1 0 ECAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])[C@@H](O)c1nnnn1CCc1ccccc1 ZINC000066076312 215006475 /nfs/dbraw/zinc/00/64/75/215006475.db2.gz RBWNXEAGDVMPPS-AEGPPILISA-N 1 0 346.435 0.437 1 0 ECAFRO Nc1ccn([C@@H]2O[C@H](C[NH2+]Cc3ccco3)[C@@H](O)C2(F)F)c(=O)n1 ZINC000169306732 226238979 /nfs/dbraw/zinc/23/89/79/226238979.db2.gz YKYUKDSMLRKWMD-YUSALJHKSA-N 1 0 342.302 0.102 1 0 ECAFRO CC(C)=CCn1c2c(nc1N1CCC[C@@H]([NH3+])C1)n(C)c(=O)n(C)c2=O ZINC000028825082 581093227 /nfs/dbraw/zinc/09/32/27/581093227.db2.gz PGUDEELHWPODPT-GFCCVEGCSA-N 1 0 346.435 0.327 1 0 ECAFRO COc1cccc2c(=O)n(CC(=O)C[C@H]3[NH2+]CCC[C@@H]3O)cnc12 ZINC000040565080 213351481 /nfs/dbraw/zinc/35/14/81/213351481.db2.gz XUENHCIYOCQFHY-KGLIPLIRSA-N 1 0 331.372 0.477 1 0 ECAFRO CCn1c2ccccc2n(C(=O)NCCN2CC[NH+](C)CC2)c1=O ZINC000022939282 212337794 /nfs/dbraw/zinc/33/77/94/212337794.db2.gz RARPXJOWWOXKNP-UHFFFAOYSA-N 1 0 331.420 0.628 1 0 ECAFRO CC[C@H]1[NH2+][C@@H]2C[C@]3(c4ccccc4N(OC)C3=O)[C@H]3OC[C@@H]2[C@@H]1[C@H]3O ZINC000085508615 560074219 /nfs/dbraw/zinc/07/42/19/560074219.db2.gz VUCHHGHARFHJBQ-JCHGNXKVSA-N 1 0 344.411 0.979 1 0 biogenic,in-vitro ECAFRO CN(CC[NH+](C)C)[C@@H]1CN(Cc2ccc(F)cc2)S(=O)(=O)C1 ZINC000072136275 216025366 /nfs/dbraw/zinc/02/53/66/216025366.db2.gz IWPNSAKCNBKSHP-OAHLLOKOSA-N 1 0 329.441 0.833 3 0 ECAFRO CNC(=O)NCC(C)(C)[NH2+]C[C@H](O)COC(=O)c1ccccc1F ZINC000025971730 212503741 /nfs/dbraw/zinc/50/37/41/212503741.db2.gz JRGRKKSPBMONBE-NSHDSACASA-N 1 0 341.383 0.641 1 0 ECAFRO CC(C)=CCn1c2c(nc1N1CCC[C@H]([NH3+])C1)n(C)c(=O)n(C)c2=O ZINC000028825083 581093286 /nfs/dbraw/zinc/09/32/86/581093286.db2.gz PGUDEELHWPODPT-LBPRGKRZSA-N 1 0 346.435 0.327 1 0 ECAFRO NC(=O)c1ccc(Nc2nc(N3CC[NH2+]CC3)nc3nc[nH]c32)cc1 ZINC000053313533 132187417 /nfs/dbraw/zinc/18/74/17/132187417.db2.gz KWTGBZYDWLLXNP-UHFFFAOYSA-N 1 0 338.375 0.605 1 0 ECAFRO COc1ccc(NC2=N[C@H]3NNC(N)=C3C3=C2C[N@H+](C)CC3)cc1 ZINC000169313722 534184848 /nfs/dbraw/zinc/18/48/48/534184848.db2.gz DLOHSGDSFPUNHM-PBHICJAKSA-N 1 0 326.404 0.969 1 0 ECAFRO COC1=C[C@@]23CCC[N@@H+]2CCc2cc4c(cc2[C@@]3(O)[C@@H]1O)OCO4 ZINC000014922261 560227572 /nfs/dbraw/zinc/22/75/72/560227572.db2.gz MVSKPPYUIBULOR-KZNAEPCWSA-N 1 0 331.368 0.898 1 0 biogenic,in-vitro ECAFRO NC(=O)[C@H](CCCNC(=[NH2+])CF)NS(=O)(=O)c1ccccc1 ZINC000073138584 216355334 /nfs/dbraw/zinc/35/53/34/216355334.db2.gz IMRNUHDAZKODPJ-NSHDSACASA-N 1 0 330.385 0.135 1 0 ECAFRO [NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027922 574415164 /nfs/dbraw/zinc/41/51/64/574415164.db2.gz REJKISVMGFTRTQ-KBPBESRZSA-N 1 0 332.404 0.736 1 0 endogenous,in-vitro ECAFRO [NH3+][C@H](CCCCNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027925 574415193 /nfs/dbraw/zinc/41/51/93/574415193.db2.gz REJKISVMGFTRTQ-KGLIPLIRSA-N 1 0 332.404 0.736 1 0 endogenous,in-vitro ECAFRO [O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2ccc3c(c21)CCC3 ZINC000101965052 219176979 /nfs/dbraw/zinc/17/69/79/219176979.db2.gz MBYAHEOBHXINFX-UHFFFAOYSA-N 1 0 345.403 0.125 1 0 ECAFRO CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[NH2+]CC3)c21 ZINC000040429845 213303176 /nfs/dbraw/zinc/30/31/76/213303176.db2.gz CUAJADFGIOFJQT-UHFFFAOYSA-N 1 0 342.363 0.129 1 0 ECAFRO COc1ccc2c(CS(=O)(=O)NCC[NH+](C)C)cc(=O)oc2c1 ZINC000103249072 219275420 /nfs/dbraw/zinc/27/54/20/219275420.db2.gz MXCJZDBGEQEWDW-UHFFFAOYSA-N 1 0 340.401 0.783 1 0 ECAFRO Nc1ccn([C@H]2CS[C@@H](COC(=O)OCCCC[NH3+])O2)c(=O)n1 ZINC000003594475 210059989 /nfs/dbraw/zinc/05/99/89/210059989.db2.gz VTBSZPIKMDFTRQ-MNOVXSKESA-N 1 0 344.393 0.306 1 0 ECAFRO COc1cc([C@H]2SCC(=O)N2CCN2CC[NH2+]CC2)ccc1O ZINC000103180035 219266692 /nfs/dbraw/zinc/26/66/92/219266692.db2.gz OWEWZYMNHOVMBN-MRXNPFEDSA-N 1 0 337.445 0.880 1 0 ECAFRO CNC1=N[S@](=O)N=C1NCCSCc1ccc(C[NH+](C)C)o1 ZINC000253695158 244042749 /nfs/dbraw/zinc/04/27/49/244042749.db2.gz MLEQRRUOXXDANO-QFIPXVFZSA-N 1 0 343.478 0.773 1 0 ECAFRO NC(=O)[C@@H]1CC=NN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000040864149 213395131 /nfs/dbraw/zinc/39/51/31/213395131.db2.gz WCQGCBAZRKARLN-PELKAZGASA-N 1 0 328.294 0.436 1 0 ECAFRO COC(=O)C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)OC ZINC000040833745 213391757 /nfs/dbraw/zinc/39/17/57/213391757.db2.gz QOAVFFYMUKOGNT-JSGCOSHPSA-N 1 0 347.371 0.259 1 0 ECAFRO COc1ccc2c(c1)ncn(CC(=O)C[C@H]1[NH2+]CCC[C@@H]1O)c2=O ZINC000040564967 213351163 /nfs/dbraw/zinc/35/11/63/213351163.db2.gz IHKKZBGORHNZAL-CVEARBPZSA-N 1 0 331.372 0.477 1 0 ECAFRO C[NH+](C)CCc1c[nH]c2ccc(CCN3CCNS3(=O)=O)cc12 ZINC000013738517 211627160 /nfs/dbraw/zinc/62/71/60/211627160.db2.gz MOHPWFHMJJUUSV-UHFFFAOYSA-N 1 0 336.461 0.965 1 0 ECAFRO [NH3+]CCCC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027336 571767022 /nfs/dbraw/zinc/76/70/22/571767022.db2.gz DZHDVYLBNKMLMB-HIFRSBDPSA-N 1 0 332.404 0.736 1 0 endogenous,in-man ECAFRO Cn1cc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)c(CCO)c3N)cn1 ZINC000066104780 215012659 /nfs/dbraw/zinc/01/26/59/215012659.db2.gz UDYXTWRJETXAKK-LLVKDONJSA-N 1 0 341.419 0.714 1 0 ECAFRO O=C1C2=C(SCCS2)C(=O)N1C[C@@H](O)C[NH+]1CCCCC1 ZINC000103281044 219282485 /nfs/dbraw/zinc/28/24/85/219282485.db2.gz NTOYOZDMALLHSF-JTQLQIEISA-N 1 0 328.459 0.894 1 0 ECAFRO CCn1c(-c2nonc2N)nc2cncc(C(=O)NCC[NH2+]C)c21 ZINC000040834609 213391896 /nfs/dbraw/zinc/39/18/96/213391896.db2.gz RIIYKHQJSKRYKG-UHFFFAOYSA-N 1 0 330.352 0.033 1 0 ECAFRO O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ccc(F)c(F)c2c1=O ZINC000034790491 212987535 /nfs/dbraw/zinc/98/75/35/212987535.db2.gz XECCXKKOAMMTED-OLZOCXBDSA-N 1 0 337.326 0.747 1 0 ECAFRO O=C(NC(=O)C1CC[NH2+]CC1)c1cc2c(s1)CS(=O)(=O)C2 ZINC000005083848 210386715 /nfs/dbraw/zinc/38/67/15/210386715.db2.gz XDXZHUBCIJIDQN-UHFFFAOYSA-N 1 0 328.415 0.433 1 0 ECAFRO COC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCc1ccc(OC)c(OC)c1 ZINC000040914626 213399418 /nfs/dbraw/zinc/39/94/18/213399418.db2.gz DXYYQAQGIUPDKU-STQMWFEESA-N 1 0 336.388 0.738 1 0 ECAFRO