60140597 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 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 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 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 26 26 27 28 28 29 29 30 31 32 33 33 34 34 35 35 36 36 37 37 38 18 32 18 19 56 25 26 61 25 27 30 32 65 11 12 13 17 11 14 15 18 12 14 16 39 13 15 16 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 20 21 22 57 23 58 24 59 24 60 25 27 28 29 30 62 31 63 31 64 33 34 35 36 66 37 67 38 68 38 69 70 2 2 1 1 1 1 1 1 2 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 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 12 14 16 39 3 1 10 13 15 16 40 3 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 4.9575 12.1884 6.1822 9.9924 8.8543 12.6367 3.673 4.5092 2.8368 2.9819 4.5092 2.8368 2.9819 3.673 3.8876 2 3.673 5.2163 6.8893 7.8553 6.6305 8.5624 7.3376 8.3036 9.0107 10.446 9.7389 11.4119 9.9977 11.6708 10.9637 12.8955 13.8614 14.5685 14.1203 15.5345 15.0862 15.7933 3.3444 2.8478 5.1198 4.7212 2.6247 2.2262 2.6383 2.3885 3.303 4.043 3.5782 4.4127 1.5188 1.8068 4.293 3.673 3.053 6.3427 8.0157 6.0317 9.1612 7.1772 10.2729 11.8503 9.5593 11.1241 13.0751 14.4081 13.6819 15.9729 15.2467 16.3922 1.0717 -4.4167 2.2965 -0.3755 -1.5136 -2.7436 4.1931 2.7448 2.7448 2.3097 3.7103 3.7103 3.355 2.442 1.8329 2.262 5.1931 2.0377 1.5894 1.8482 0.6235 1.1411 -0.0836 0.1752 -0.5319 -1.2601 -1.9672 -1.5189 -2.9331 -2.4848 -3.1919 -3.7095 -3.9684 -3.2612 -4.9343 -3.52 -5.1931 -4.486 3.1008 1.7043 3.6026 4.2929 4.2929 3.6026 3.871 3.1754 1.9445 1.9445 1.2956 1.5033 2.6529 1.6728 5.1931 5.8131 5.1931 2.8954 2.4471 0.463 1.3016 -0.6825 0.1774 -1.0805 -3.3715 -3.7908 -2.3052 -2.6624 -5.3727 -3.0816 -5.792 -4.6464 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 10 19 19 20 21 22 23 26 26 27 28 29 30 33 33 34 35 36 37 25 26 25 27 16 16 20 21 22 23 24 24 27 28 29 30 31 31 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 893 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001600000003060C183000000005801F400001E00100000000F08819F0033D0B6C99000A8032772740082802DA512A00999213074D88868B2C0DDD1942508689402C8C9A71888C08F08008000040000201001040008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-3-methyl-adamantane-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-3-methyl-1-adamantanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(6-benzamido-1<I>H</I>-benzimidazol-2-yl)phenyl]-3-methyladamantane-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-3-methyladamantane-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-3-methyl-adamantane-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-3-methyl-adamantane-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H32N4O2/c1-31-15-20-13-21(16-31)18-32(17-20,19-31)30(38)34-24-9-7-22(8-10-24)28-35-26-12-11-25(14-27(26)36-28)33-29(37)23-5-3-2-4-6-23/h2-12,14,20-21H,13,15-19H2,1H3,(H,33,37)(H,34,38)(H,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHCWLIQGVLQEBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.25252628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H32N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC3CC(C1)CC(C3)(C2)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)NC(=O)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC3CC(C1)CC(C3)(C2)C(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)NC(=O)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 2021.05.07 504.25252628 38 2 0 2 0 0 0 0 1 -1