PC-Compounds ::= { { id { id cid 70573774 }, atoms { aid { 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 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 9429, 10, -3 }, { 97862, 10, -4 }, { 76856, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 101434, 10, -4 }, { 101434, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 91972, 10, -4 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 104541, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 10727, 10, -3 }, { 114326, 10, -4 }, { 117432, 10, -4 }, { 110754, 10, -4 }, { 127217, 10, -4 }, { 113861, 10, -4 }, { 130324, 10, -4 }, { 123646, 10, -4 }, { 100969, 10, -4 }, { 68195, 10, -4 }, { 59535, 10, -4 }, { 68195, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 63437, 10, -4 }, { 59451, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 25981, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 1403, 10, -3 }, { 4538, 10, -3 }, { 28059, 10, -4 }, { 1732, 10, -3 }, { 83312, 10, -4 }, { 69282, 10, -4 }, { 83312, 10, -4 }, { 0, 10, 0 }, { 4538, 10, -3 }, { 1403, 10, -3 }, { 1732, 10, -3 }, { 104335, 10, -4 }, { 98403, 10, -4 }, { 0, 10, 0 }, { 3135, 10, -3 }, { 11347, 10, -3 }, { 114531, 10, -4 }, { 120464, 10, -4 }, { 131358, 10, -4 }, { 10972, 10, -3 }, { 136391, 10, -4 }, { 125572, 10, -4 }, { 96217, 10, -4 }, { 68195, 10, -4 }, { 62635, 10, -4 }, { 54166, 10, -4 }, { 56435, 10, -4 }, { 61995, 10, -4 }, { 68195, 10, -4 }, { 74395, 10, -4 }, { 82225, 10, -4 } }, y { { 104703, 10, -4 }, { 87755, 10, -4 }, { 212, 10, -2 }, { 6776, 10, -3 }, { 5776, 10, -3 }, { 70807, 10, -4 }, { 54712, 10, -4 }, { 7276, 10, -3 }, { 5776, 10, -3 }, { 6776, 10, -3 }, { 5276, 10, -3 }, { 7276, 10, -3 }, { 5276, 10, -3 }, { 6776, 10, -3 }, { 8276, 10, -3 }, { 5776, 10, -3 }, { 7276, 10, -3 }, { 8776, 10, -3 }, { 5776, 10, -3 }, { 8776, 10, -3 }, { 5276, 10, -3 }, { 6776, 10, -3 }, { 5776, 10, -3 }, { 6776, 10, -3 }, { 7276, 10, -3 }, { 6776, 10, -3 }, { 9776, 10, -3 }, { 5276, 10, -3 }, { 9776, 10, -3 }, { 80312, 10, -4 }, { 5776, 10, -3 }, { 102759, 10, -4 }, { 6276, 10, -3 }, { 82374, 10, -4 }, { 91879, 10, -4 }, { 99322, 10, -4 }, { 93942, 10, -4 }, { 108828, 10, -4 }, { 103447, 10, -4 }, { 11089, 10, -3 }, { 9726, 10, -3 }, { 162, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 77509, 10, -4 }, { 77509, 10, -4 }, { 58836, 10, -4 }, { 51933, 10, -4 }, { 66683, 10, -4 }, { 73586, 10, -4 }, { 4801, 10, -3 }, { 4801, 10, -3 }, { 7586, 10, -3 }, { 4801, 10, -3 }, { 4801, 10, -3 }, { 7896, 10, -3 }, { 8466, 10, -3 }, { 5466, 10, -3 }, { 8466, 10, -3 }, { 4656, 10, -3 }, { 7086, 10, -3 }, { 7896, 10, -3 }, { 7086, 10, -3 }, { 100859, 10, -4 }, { 4656, 10, -3 }, { 100859, 10, -4 }, { 86509, 10, -4 }, { 81186, 10, -4 }, { 5466, 10, -3 }, { 108959, 10, -4 }, { 6276, 10, -3 }, { 76178, 10, -4 }, { 81501, 10, -4 }, { 89327, 10, -4 }, { 113442, 10, -4 }, { 104725, 10, -4 }, { 116783, 10, -4 }, { 110596, 10, -4 }, { 224, 10, -2 }, { 26569, 10, -4 }, { 243, 10, -2 }, { 15831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 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 }, aid2 { 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 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 782, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FB0000000000000000000000000000001600000003C60 C182000000005801F400001E00000800000C3CE19E0637D8B70C1200A80324F36C0082802D3512 A009D821387CD8887EB2C09D919471086CC003C8D9A798D9E28E88000040001000201000008000 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-[5-[(4-benzhydrylpiperazin-1-yl)methyl]benzimidazol-1 -yl]ethyl]benzoic acid;propan-2-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-[5-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-1-benzi midazolyl]ethyl]benzoic acid;2-propanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-[5-[(4-benzhydrylpiperazin-1-yl)methyl]benzimidazol-1 -yl]ethyl]benzoic acid;propan-2-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-[5-[(4-benzhydrylpiperazin-1-yl)methyl]benzimidazol-1 -yl]ethyl]benzoic acid;propan-2-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-[5-[[4-(diphenylmethyl)piperazin-1-yl]methyl]benzimid azol-1-yl]ethyl]benzoic acid;propan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-[5-[(4-benzhydrylpiperazino)methyl]benzimidazol-1-yl] ethyl]benzoic acid;propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H34N4O2.C3H8O/c39-34(40)30-14-8-7-9-27(30)17-1 8-38-25-35-31-23-26(15-16-32(31)38)24-36-19-21-37(22-20-36)33(28-10-3-1-4-11-2 8)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" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HLOYKZZIRKHGJQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.32569121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C37H42N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 818, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.32569121" } }, count { heavy-atom 44, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }