16084369 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 8 8 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 26 26 28 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 45 21 27 7 9 46 8 9 12 21 52 17 27 55 8 11 13 10 15 16 12 47 14 14 48 49 18 50 19 51 18 19 53 54 21 25 26 28 29 30 27 32 33 31 34 35 28 56 29 57 58 59 36 37 38 39 34 60 35 61 62 63 40 64 41 65 42 66 43 67 44 68 44 69 45 70 45 71 72 73 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 7.1962 16.1901 11.6065 11.6065 8.0622 16.1901 10.6603 10.6603 12.1901 13.1901 9.7942 8.9282 9.7942 8.9282 13.6901 13.6901 15.1901 14.6901 14.6901 6.3301 7.1962 4.5981 17.6901 19.6901 5.4641 6.3301 16.6901 4.5981 5.4641 3.732 20.6901 18.1901 18.1901 19.1901 19.1901 2.866 3.732 21.1901 21.1901 2 2.866 22.1901 22.1901 2 22.6901 11.7991 9.7942 9.7942 8.3913 13.3801 13.3801 8.0622 15.0001 15.0001 16.5001 5.4641 6.8671 4.0611 5.4641 17.8801 17.8801 19.5001 19.5001 2.866 4.269 20.8801 20.8801 1.4631 2.866 22.5001 22.5001 1.4631 23.3101 -1.634 -2.866 -0.3292 -1.9387 -0.134 -1.134 -0.634 -1.634 -1.134 -1.134 -0.134 -0.634 -2.134 -1.634 -2 -0.2679 -1.134 -2 -0.2679 -0.134 -0.634 0.866 -2 -2 -0.634 0.866 -2 -0.134 1.366 1.366 -2 -2.866 -1.134 -2.866 -1.134 0.866 2.366 -2.866 -1.134 1.366 2.866 -2.866 -1.134 2.366 -2 0.2601 0.486 -2.754 -1.944 -2.5369 0.269 0.486 -2.5369 0.269 -0.597 -1.254 1.176 -0.444 1.986 -3.403 -0.597 -3.403 -0.597 0.246 2.676 -3.403 -0.597 1.056 3.486 -3.403 -0.597 2.676 -2 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 3 3 4 4 7 7 8 10 10 11 12 13 15 16 17 17 20 20 22 22 23 23 24 24 25 26 30 30 31 31 32 33 36 37 38 39 40 41 42 43 7 9 8 9 8 11 13 15 16 12 14 14 18 19 18 19 25 26 28 29 32 33 34 35 28 29 36 37 38 39 34 35 40 41 42 43 44 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 952 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB0000000000000000000000000000001600000003060C183000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71888C08EC8008000040000209001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[6-[[oxo-(4-phenylphenyl)methyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-phenylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-<I>N</I>-[4-[6-[(4-phenylbenzoyl)amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-N-[4-[6-[(4-phenylphenyl)carbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-phenyl-N-[4-[6-[(4-phenylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H28N4O2/c44-38(31-15-11-28(12-16-31)26-7-3-1-4-8-26)40-33-21-19-30(20-22-33)37-42-35-24-23-34(25-36(35)43-37)41-39(45)32-17-13-29(14-18-32)27-9-5-2-6-10-27/h1-25H,(H,40,44)(H,41,45)(H,42,43) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UWPPZYILTXBBNN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.22122615 45 0 0 0 0 0 0 0 1 -1