70573774 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 8 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 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 29 30 30 30 31 32 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 42 42 42 43 43 43 44 44 44 41 78 41 42 86 8 9 12 10 11 13 24 30 33 23 33 10 45 46 11 47 48 49 50 51 52 14 15 53 16 54 55 17 19 18 20 21 22 26 56 27 57 28 58 29 59 23 60 25 61 24 25 62 31 63 32 64 31 65 32 66 34 67 68 69 70 71 35 72 73 36 37 38 41 39 74 40 75 40 76 77 43 44 79 80 81 82 83 84 85 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 9.429 9.7862 7.6856 4.001 5.7331 10.1434 10.1434 4.8671 4.001 5.7331 4.8671 3.135 6.5991 2.269 3.135 7.4651 1.403 4.001 2.269 2.269 8.3312 7.4651 9.1972 9.1972 8.3312 0.5369 4.001 1.403 2.269 10.4541 0.5369 3.135 10.727 11.4326 11.7432 11.0754 12.7217 11.3861 13.0324 12.3646 10.0969 6.8195 5.9535 6.8195 5.2656 4.4685 3.3905 3.789 6.3437 5.9451 4.4685 5.2656 2.5981 6.2006 6.9976 1.403 4.538 2.8059 1.732 8.3312 6.9282 8.3312 0 4.538 1.403 1.732 10.4335 9.8403 0 3.135 11.347 11.4531 12.0464 13.1358 10.972 13.6391 12.5572 9.6217 6.8195 6.2635 5.4166 5.6435 6.1995 6.8195 7.4395 8.2225 10.4703 8.7755 2.12 6.776 5.776 7.0807 5.4712 7.276 5.776 6.776 5.276 7.276 5.276 6.776 8.276 5.776 7.276 8.776 5.776 8.776 5.276 6.776 5.776 6.776 7.276 6.776 9.776 5.276 9.776 8.0312 5.776 10.2759 6.276 8.2374 9.1879 9.9322 9.3942 10.8828 10.3447 11.089 9.726 1.62 2.12 0.62 7.7509 7.7509 5.8836 5.1933 6.6683 7.3586 4.801 4.801 7.586 4.801 4.801 7.896 8.466 5.466 8.466 4.656 7.086 7.896 7.086 10.0859 4.656 10.0859 8.6509 8.1186 5.466 10.8959 6.276 7.6178 8.1501 8.9327 11.3442 10.4725 11.6783 11.0596 2.24 2.6569 2.43 1.5831 0.62 0 0.62 1.81 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 14 14 15 15 16 16 17 18 19 20 21 22 23 24 26 27 28 29 35 35 36 37 38 39 24 33 23 33 17 19 18 20 21 22 26 27 28 29 23 25 24 25 31 32 31 32 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 782 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07FB0000000000000000000000000000001600000003C60C182000000005801F400001E00000800000C3CE19E0637D8B70C1200A80324F36C0082802D3512A009D821387CD8887EB2C09D919471086CC003C8D9A798D9E28E88000040001000201000008000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-[(4-benzhydrylpiperazin-1-yl)methyl]benzimidazol-1-yl]ethyl]benzoic acid;propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-1-benzimidazolyl]ethyl]benzoic acid;2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-[(4-benzhydrylpiperazin-1-yl)methyl]benzimidazol-1-yl]ethyl]benzoic acid;propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-[(4-benzhydrylpiperazin-1-yl)methyl]benzimidazol-1-yl]ethyl]benzoic acid;propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-[[4-(diphenylmethyl)piperazin-1-yl]methyl]benzimidazol-1-yl]ethyl]benzoic acid;propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[5-[(4-benzhydrylpiperazino)methyl]benzimidazol-1-yl]ethyl]benzoic acid;propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H34N4O2.C3H8O/c39-34(40)30-14-8-7-9-27(30)17-18-38-25-35-31-23-26(15-16-32(31)38)24-36-19-21-37(22-20-36)33(28-10-3-1-4-11-28)29-12-5-2-6-13-29;1-3(2)4/h1-16,23,25,33H,17-22,24H2,(H,39,40);3-4H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLOYKZZIRKHGJQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.32569121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H42N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)O.C1CN(CCN1CC2=CC3=C(C=C2)N(C=N3)CCC4=CC=CC=C4C(=O)O)C(C5=CC=CC=C5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)O.C1CN(CCN1CC2=CC3=C(C=C2)N(C=N3)CCC4=CC=CC=C4C(=O)O)C(C5=CC=CC=C5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 590.32569121 44 0 0 0 0 0 0 0 2 -1