PC-Compounds ::= { { id { id cid 24900271 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 6, 33, 21, 22, 5, 9, 10, 8, 18, 32, 6, 7, 23, 8, 24, 11, 12, 25, 26, 13, 14, 27, 28, 29, 15, 30, 16, 31, 19, 34, 20, 35, 17, 36, 17, 37, 38, 39, 40, 41, 21, 42, 21, 43, 44, 45, 46 }, order { 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, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 23, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 24, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -5, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { 38, 10, -2 }, { 19, 10, -2 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { -12, 10, -2 }, { -81, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 }, { 4631, 10, -4 }, { 131, 10, -2 }, { 15369, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 7, 7, 9, 9, 11, 12, 13, 14, 15, 16, 19, 20 }, aid2 { 3, 1, 11, 12, 13, 14, 15, 16, 19, 20, 17, 17, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 3, 10, 2 } }, { 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 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 00000000000000014000001E00100800000C3CE1980632C683C006008002244240008208002122 000888800E6C880E3622C4F19B84702864D011D8E807B0C0A00E00400000000000000080000000 000000000000000000'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-(4-methoxy-N-methyl-anilino)-3-(methylamino)-1-phenyl-pr opan-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 "1-(4-methoxy-N-methylanilino)-3-(methylamino)-1-phenyl-2-p ropanol" }, { 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-(4-methoxy-N-methylanilino)-3-(methylamino)-1-phe nylpropan-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 "1-(4-methoxy-N-methylanilino)-3-(methylamino)-1-phenylprop an-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 "1-[(4-methoxyphenyl)-methyl-amino]-3-(methylamino)-1-pheny l-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 "1-(4-methoxy-N-methyl-anilino)-3-(methylamino)-1-phenyl-pr opan-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/C18H24N2O2/c1-19-13-17(21)18(14-7-5-4-6-8-14)20(2 )15-9-11-16(22-3)12-10-15/h4-12,17-19,21H,13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WGKLCHBGQMKIIW-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 { 25, 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 "300.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNCC(C(C1=CC=CC=C1)N(C)C2=CC=C(C=C2)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNCC(C(C1=CC=CC=C1)N(C)C2=CC=C(C=C2)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 447, 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 "300.183778013" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }