10276395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 18 19 19 20 20 21 21 22 22 23 24 25 25 27 27 28 28 29 29 30 30 31 34 34 34 15 19 32 34 26 32 33 53 33 12 17 36 13 17 17 32 43 20 26 44 25 26 45 13 14 16 15 35 18 18 37 38 21 22 23 24 23 39 24 40 41 42 27 29 28 46 30 33 31 47 31 48 49 50 51 52 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 9.7942 16.4221 5.4641 14.9221 2 3.732 13.3385 13.3385 14.9221 6.3301 4.5981 12.3923 12.3923 11.5263 10.6603 11.5263 13.9221 10.6603 8.9282 7.1962 8.0622 8.9282 7.1962 8.0622 3.732 5.4641 3.732 2.866 2.866 2 2 15.4221 2.866 16.9221 11.5263 13.5311 11.5263 10.1233 8.0622 9.4651 6.6592 8.0622 15.2321 6.3301 4.5981 4.269 2.866 1.4631 1.4631 16.3852 17.2321 17.4591 2 0.306 -1.56 -0.194 -2.426 1.806 1.806 0.1108 -1.4987 -0.694 -1.694 -1.694 -0.194 -1.194 0.306 -0.194 -1.694 -0.694 -1.194 -0.194 -1.194 0.306 -1.194 -0.194 -1.694 -1.194 -1.194 -0.194 0.306 -1.694 -0.194 -1.194 -1.56 1.306 -2.426 0.926 0.7001 -2.314 -1.504 0.926 -1.504 0.116 -2.314 -0.157 -2.314 -2.314 0.116 -2.314 0.116 -1.504 -2.736 -2.963 -2.116 2.426 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 12 13 14 15 16 19 19 20 20 21 22 25 25 27 28 29 30 12 17 13 17 13 14 16 15 18 18 21 22 23 24 23 24 27 29 28 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 731 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001600000003060C000000000005801F400001E00100800000C0C819E0233DEB6C99600A80324F27C0082882DA532A0099921367CD98C6EB2C4BD9B967928EED51B48F9A7BCD8238E00400042000000200080008400000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]anilino]-oxomethyl]amino]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[[2-(methoxycarbonylamino)-3<I>H</I>-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[[2-(carbomethoxyamino)-3H-benzimidazol-5-yl]oxy]phenyl]carbamoylamino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H19N5O6/c1-33-23(32)28-21-26-18-10-9-17(12-19(18)27-21)34-16-7-5-14(6-8-16)24-22(31)25-15-4-2-3-13(11-15)20(29)30/h2-12H,1H3,(H,29,30)(H2,24,25,31)(H2,26,27,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GUDLICATRRESCW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.13353334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H19N5O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)NC1=NC2=C(N1)C=C(C=C2)OC3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.13353334 34 0 0 0 0 0 0 0 1 -1