2832149 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 17 8 8 8 8 7 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 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 29 30 30 31 31 31 33 33 35 35 36 36 37 37 38 38 39 39 40 40 42 42 43 43 43 44 44 45 45 46 47 47 48 48 49 51 52 53 53 54 54 55 56 57 57 58 58 59 60 16 32 34 41 50 12 14 61 13 14 17 32 66 23 50 69 33 34 78 41 44 85 13 18 16 15 20 21 17 19 19 62 63 28 64 29 65 25 26 36 28 29 27 30 39 34 35 37 42 38 41 67 68 40 45 32 47 48 51 52 46 70 53 71 46 72 49 73 54 74 49 75 55 76 50 57 58 59 60 56 77 79 51 80 52 81 82 83 84 55 86 56 87 88 89 59 90 60 91 92 93 1 2 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 6.4659 9.93 10.796 5 6.5 7.9887 6.5949 8.1979 5 9.064 3.5 8.1979 7.3319 7 6.5 7.3319 8.1979 9.064 9.064 5.5 7 10.796 5.5 4 9.93 10.796 3.5 5 6.5 3.5 9.064 9.064 9.064 9.93 9.064 11.6899 9.93 2.5 5.0415 2.5 4 11.6899 5 4 4.0068 9.064 8.1979 9.93 2 5.5 8.1979 9.93 12.596 5.5693 12.596 5.0484 4 5.5 3.5 5 8.4028 9.6009 9.6009 5.19 7.62 7.661 4.38 6.81 4.38 8.527 11.6828 9.93 2.19 5.3453 2.19 11.6828 3.6907 8.527 8.527 7.661 10.4669 1.38 7.661 10.4669 2.88 13.1317 6.1893 13.1317 5.3564 3.69 6.12 2.88 5.31 3.1083 4.1083 8.6083 -8.6268 -4.2967 0.1365 0.9412 4.1083 -3.4307 8.6083 -7.7608 1.1083 1.6083 0.0334 -0.8326 2.6083 3.1083 1.6083 2.6083 -0.8326 -1.6986 10.6083 -2.5647 -10.3589 10.1083 11.6083 -9.4929 -1.6986 -2.5647 -11.2249 5.6083 4.6083 7.6083 9.1083 10.6083 10.0736 12.1083 -9.4929 -10.3428 -11.2249 -8.6268 12.1429 -5.1627 -6.8948 -12.1349 11.6083 6.1083 6.1083 -10.3589 -4.2967 7.1083 7.1083 10.5875 -11.2409 11.6291 -12.1429 -5.1627 -6.0288 -6.0288 -6.8948 -0.325 1.2983 2.9183 -0.2957 -1.6986 4.4183 -1.6986 -3.1016 -3.4307 10.2983 9.4537 12.7283 -8.9559 -9.8024 -11.7619 12.7629 -12.6682 8.9183 11.9183 5.7983 5.7983 -10.3589 7.4183 7.4183 -7.7608 10.2754 -11.2385 11.9412 -12.6811 -4.6258 -6.0288 -6.0288 -7.4317 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 12 13 15 15 16 17 18 20 21 22 22 22 23 23 24 24 24 25 26 26 27 30 30 31 31 33 33 35 36 37 38 39 40 42 43 43 44 44 45 47 48 53 54 57 58 12 14 13 14 13 18 16 20 21 17 19 19 28 29 25 26 36 28 29 27 30 39 35 37 42 38 40 45 47 48 51 52 46 53 46 49 54 49 55 57 58 59 60 56 51 52 55 56 59 60 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000400000000000000000000000001600000003060C1830000000058C1F400001E02100000000C0A819F2031D0F6C99000A8032772740082802DA516A00999213076D88868B2C1DFD1D42508689402C8C9A71889C09E8800820006100030100104000C200060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[4-[4-chloro-5-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[4-[4-chloro-5-[[[4-[[1-naphthalenyl(oxo)methyl]amino]phenyl]-oxomethyl]amino]-1H-benzimidazol-2-yl]anilino]-oxomethyl]phenyl]-1-naphthalenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[4-[4-chloro-5-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[4-[4-chloro-5-[[4-(naphthalene-1-carbonylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[4-[4-chloranyl-5-[[4-(naphthalen-1-ylcarbonylamino)phenyl]carbonylamino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]naphthalene-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[4-[4-chloro-5-[[4-(1-naphthoylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]phenyl]-1-naphthamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C49H33ClN6O4/c50-43-41(55-47(58)33-19-25-36(26-20-33)53-49(60)40-14-6-10-30-8-2-4-12-38(30)40)27-28-42-44(43)56-45(54-42)31-15-21-34(22-16-31)51-46(57)32-17-23-35(24-18-32)52-48(59)39-13-5-9-29-7-1-3-11-37(29)39/h1-28H,(H,51,57)(H,52,59)(H,53,60)(H,54,56)(H,55,58) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DAVKBAXERHXOMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.2251812 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H33ClN6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 805.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=CC(=C6Cl)NC(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=CC(=C6Cl)NC(=O)C7=CC=C(C=C7)NC(=O)C8=CC=CC9=CC=CC=C98 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.2251812 60 0 0 0 0 0 0 0 1 -1