PC-Compounds ::= { { id { id cid 5656 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 4, 34, 19, 20, 11, 15, 16, 5, 6, 7, 11, 12, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 10, 28, 29, 30, 31, 32, 33, 13, 14, 17, 35, 18, 36, 37, 38, 39, 40, 41, 42, 19, 43, 19, 44, 45, 46, 47 }, order { 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 11, bottom 12, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 262, 10, -2 }, { 762, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 362, 10, -2 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 312, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 393, 10, -2 }, { 20419, 10, -4 }, { 16434, 10, -4 }, { 45966, 10, -4 }, { 41981, 10, -4 }, { 16434, 10, -4 }, { 20419, 10, -4 }, { 41981, 10, -4 }, { 45966, 10, -4 }, { 27215, 10, -4 }, { 35185, 10, -4 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 2, 10, 0 }, { 481, 10, -2 }, { 481, 10, -2 }, { 36569, 10, -4 }, { 281, 10, -2 }, { 25831, 10, -4 }, { 462, 10, -2 }, { 524, 10, -2 }, { 462, 10, -2 }, { 643, 10, -2 }, { 643, 10, -2 }, { 86569, 10, -4 }, { 843, 10, -2 }, { 75831, 10, -4 } }, y { { 134, 10, -3 }, { 134, 10, -3 }, { 1866, 10, -3 }, { -7321, 10, -4 }, { 134, 10, -3 }, { -1232, 10, -3 }, { -1232, 10, -3 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -2732, 10, -3 }, { 1, 10, 0 }, { 134, 10, -3 }, { 1, 10, 0 }, { -7321, 10, -4 }, { 2732, 10, -3 }, { 1866, 10, -3 }, { 1, 10, 0 }, { -7321, 10, -4 }, { 134, 10, -3 }, { 1, 10, 0 }, { 6709, 10, -4 }, { -6494, 10, -4 }, { -13397, 10, -4 }, { -13397, 10, -4 }, { -6494, 10, -4 }, { -21244, 10, -4 }, { -28147, 10, -4 }, { -28147, 10, -4 }, { -21244, 10, -4 }, { -3207, 10, -3 }, { -3207, 10, -3 }, { 13985, 10, -4 }, { 6015, 10, -4 }, { 134, 10, -3 }, { 15369, 10, -4 }, { -1269, 10, -3 }, { 3042, 10, -3 }, { 3269, 10, -3 }, { 2422, 10, -3 }, { 1246, 10, -3 }, { 1866, 10, -3 }, { 2486, 10, -3 }, { 15369, 10, -4 }, { -1269, 10, -3 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 131, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 12, 12, 13, 14, 17, 18 }, aid2 { 11, 13, 14, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 279, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07A30000000000000000000000000000000000000003060 00000000000000010000001E00000800000D44C198063206830006008002204200000208002020 000888000E08880C262284B11B84702026C01108A80790C0F00EA0000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-1-cyclohexa nol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1 -ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1 -ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1 -ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7 -9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PNVNVHUZROJLTJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "277.204179104" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H27NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "277.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 327, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "277.204179104" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }