57399799 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 54 55 17 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 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 29 29 30 30 31 31 32 35 35 35 55 16 20 33 35 27 33 34 54 34 13 18 37 14 18 18 33 44 21 27 45 26 27 46 14 15 17 16 36 19 19 38 39 22 23 24 25 24 40 25 41 42 43 28 30 29 47 31 34 32 48 32 49 50 51 52 53 1 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 54 55 7.498 8.3312 14.9591 4.001 13.4591 0.5369 2.269 11.8755 11.8755 13.4591 4.8671 3.135 10.9292 10.9292 10.0632 9.1972 10.0632 12.4591 9.1972 7.4651 5.7331 6.5991 7.4651 5.7331 6.5991 2.269 4.001 2.269 1.403 1.403 0.5369 0.5369 13.9591 1.403 15.4591 10.0632 12.0681 10.0632 8.6602 6.5991 8.0021 5.1962 6.5991 13.7691 4.8671 3.135 2.8059 1.403 0 0 14.9221 15.7691 15.996 0.5369 8.498 0 5.7674 3.9014 5.2674 3.0353 7.2674 7.2674 5.5721 3.9626 4.7674 3.7674 3.7674 5.2674 4.2674 5.7674 5.2674 3.7674 4.7674 4.2674 5.2674 4.2674 5.7674 4.2674 5.2674 3.7674 4.2674 4.2674 5.2674 5.7674 3.7674 5.2674 4.2674 3.9014 6.7674 3.0353 6.3874 6.1614 3.1474 3.9574 6.3874 3.9574 5.5774 3.1474 5.3043 3.1474 3.1474 5.5774 3.1474 5.5774 3.9574 2.7253 2.4984 3.3453 7.8874 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 13 13 14 15 16 17 20 20 21 21 22 23 26 26 28 29 30 31 13 18 14 18 14 15 17 16 19 19 22 23 24 25 24 25 28 30 29 31 32 32 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 6 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 00000371E07BB8000400000000000000000000000001600000003060C000000000005801F400001E00100800000C0C819E0233DEB6C99600A80324F27C0082882DA532A0099921367CD98C6EB2C4BD9B967928EED51B48F9A7BCD8238E00400042000000200080008400000040000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H19N5O6.ClH/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);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LIRNSPSAYSNIME-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.1102111 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20ClN5O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.9 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.Cl 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.Cl 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 2021.10.14 497.1102111 35 0 0 0 0 0 0 0 2 -1