67686168 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 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 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 22 22 22 24 24 25 25 25 26 26 27 27 28 28 30 31 32 32 33 33 34 35 36 36 36 37 37 37 38 38 38 39 39 39 23 29 9 11 40 10 11 14 23 46 19 29 49 24 36 37 26 38 39 10 13 15 12 17 18 14 41 16 16 42 43 20 44 21 45 20 21 47 48 23 27 28 30 31 29 32 33 34 35 30 50 31 51 52 53 34 54 35 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 6.3301 15.3241 10.7404 10.7404 7.1962 15.3241 2.866 19.8241 9.7942 9.7942 11.3241 12.3241 8.9282 8.0622 8.9282 8.0622 12.8241 12.8241 14.3241 13.8241 13.8241 5.4641 6.3301 3.732 16.8241 18.8241 5.4641 4.5981 15.8241 4.5981 3.732 17.3241 17.3241 18.3241 18.3241 2 2.866 20.3241 20.3241 10.9331 8.9282 8.9282 7.5252 12.5141 12.5141 7.1962 14.1341 14.1341 15.6341 6.001 4.5981 4.5981 3.1951 17.0141 17.0141 18.6341 18.6341 1.69 1.4631 2.31 3.486 2.866 2.246 19.7871 20.6341 20.861 20.861 20.6341 19.7871 -1.384 -2.616 -0.0792 -1.6887 0.116 -0.884 1.616 -1.75 -0.384 -1.384 -0.884 -0.884 0.116 -0.384 -1.884 -1.384 -0.0179 -1.75 -0.884 -0.0179 -1.75 0.116 -0.384 1.116 -1.75 -1.75 1.116 -0.384 -1.75 1.616 0.116 -2.616 -0.884 -2.616 -0.884 1.116 2.616 -2.616 -0.884 0.5101 0.736 -2.504 -1.694 0.519 -2.2869 0.736 0.519 -2.2869 -0.347 1.426 -1.004 2.236 -0.194 -3.153 -0.347 -3.153 -0.347 1.653 0.806 0.5791 2.616 3.236 2.616 -2.926 -3.153 -2.306 -1.194 -0.347 -0.574 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 9 9 10 12 12 13 14 15 17 18 19 19 22 22 24 24 25 25 26 26 27 28 32 33 9 11 10 11 10 13 15 17 18 14 16 16 20 21 20 21 27 28 30 31 32 33 34 35 30 31 34 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 812 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07BB0000000000000000000000000000001600000003060C180000000005801F400001E00100000000C08819F0433D0B7C99000A8032772740082802DA512A00999213874D88868B2C0DDD1942508689402C8C9A71889009E08008000040000201001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[4-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[4-[6-[[[4-(dimethylamino)phenyl]-oxomethyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-<I>N</I>-[4-[6-[[4-(dimethylamino)benzoyl]amino]-1<I>H</I>-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[4-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[4-[6-[[4-(dimethylamino)phenyl]carbonylamino]-1H-benzimidazol-2-yl]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[4-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H30N6O2/c1-36(2)25-14-7-21(8-15-25)30(38)32-23-11-5-20(6-12-23)29-34-27-18-13-24(19-28(27)35-29)33-31(39)22-9-16-26(17-10-22)37(3)4/h5-19H,1-4H3,(H,32,38)(H,33,39)(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZIPAGBBCFNOTRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.24302422 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H30N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=C(C=C5)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)C5=CC=C(C=C5)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 518.24302422 39 0 0 0 0 0 0 0 1 -1