PC-Compounds ::= { { id { id cid 46262608 }, 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 }, element { o, o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 18, 23, 24, 29, 6, 7, 11, 14, 15, 16, 14, 17, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 17, 19, 18, 46, 47, 20, 48, 49, 21, 50, 22, 51, 22, 52, 53, 24, 25, 26, 27, 54, 28, 55, 28, 56, 57, 58, 59, 60 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 62781, 10, -4 }, { 76138, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 82816, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 102368, 10, -4 }, { 102368, 10, -4 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 71532, 10, -4 }, { 9317, 10, -3 }, { 87384, 10, -4 }, { 98203, 10, -4 }, { 78202, 10, -4 }, { 86957, 10, -4 }, { 87431, 10, -4 } }, y { { 25066, 10, -4 }, { 1018, 10, -3 }, { -21375, 10, -4 }, { 3993, 10, -4 }, { -12102, 10, -4 }, { -30035, 10, -4 }, { -21375, 10, -4 }, { -38695, 10, -4 }, { -30035, 10, -4 }, { -38695, 10, -4 }, { -12714, 10, -4 }, { -12714, 10, -4 }, { -4054, 10, -4 }, { -4054, 10, -4 }, { 946, 10, -4 }, { 13498, 10, -4 }, { -9054, 10, -4 }, { 1556, 10, -3 }, { 5946, 10, -4 }, { -14054, 10, -4 }, { 946, 10, -4 }, { -9054, 10, -4 }, { 27128, 10, -4 }, { 19685, 10, -4 }, { 36633, 10, -4 }, { 21747, 10, -4 }, { 38695, 10, -4 }, { 31252, 10, -4 }, { 2737, 10, -4 }, { -2605, 10, -3 }, { -3402, 10, -3 }, { -19254, 10, -4 }, { -15269, 10, -4 }, { -40816, 10, -4 }, { -44801, 10, -4 }, { -3402, 10, -3 }, { -2605, 10, -3 }, { -44801, 10, -4 }, { -40816, 10, -4 }, { -10594, 10, -4 }, { -6609, 10, -4 }, { -14835, 10, -4 }, { -1882, 10, -3 }, { -1934, 10, -4 }, { 2052, 10, -4 }, { 19695, 10, -4 }, { 14372, 10, -4 }, { 9364, 10, -4 }, { 14687, 10, -4 }, { 12146, 10, -4 }, { -20254, 10, -4 }, { 4046, 10, -4 }, { -12154, 10, -4 }, { 41248, 10, -4 }, { 17132, 10, -4 }, { 44588, 10, -4 }, { 32531, 10, -4 }, { -1404, 10, -4 }, { -1878, 10, -4 }, { 6877, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 15, 15, 17, 19, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 14, 15, 14, 17, 17, 19, 20, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 471, 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 4 }, { 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 0 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E0000000000080CE1970633D6B70C1400A0012662640082882D2132 A009D8203EFC988F6EA2C4B99B97382AECC013DAE8279040000000000000000040200000000000 008040000000000000'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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[3-(1-piperidyl)propyl]ben zimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-[3-(1-piperidinyl)propyl]b enzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-(3-piperidin-1-ylpropyl)be nzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-(3-piperidin-1-ylpropyl)be nzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-(3-piperidin-1-ylpropyl)be nzimidazole" }, { 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 "1-[2-(2-methoxyphenoxy)ethyl]-2-(3-piperidinopropyl)benzim idazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H31N3O2/c1-28-22-12-5-6-13-23(22)29-19-18-27-2 1-11-4-3-10-20(21)25-24(27)14-9-17-26-15-7-2-8-16-26/h3-6,10-13H,2,7-9,14-19H2 ,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FNICANKXSXBUPZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.24162724" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H31N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1OCCN2C3=CC=CC=C3N=C2CCCN4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1OCCN2C3=CC=CC=C3N=C2CCCN4CCCCC4" }, { 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 { 395, 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 "393.24162724" } }, count { heavy-atom 29, 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 1, tautomers -1 } } }