PC-Compounds ::= { { id { id cid 70723952 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 4, 7, 11, 12, 17, 19, 5, 9, 23, 6, 24, 25, 8, 26, 27, 8, 28, 29, 30, 31, 10, 32, 33, 13, 34, 35, 12, 14, 15, 16, 18, 36, 20, 37, 21, 38, 18, 39, 40, 41, 42, 43, 22, 44, 22, 45, 46 }, order { 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, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 23, 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 { { 63301, 10, -4 }, { 71962, 10, -4 }, { 89757, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 81667, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 96448, 10, -4 }, { 91448, 10, -4 }, { 91836, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 7706, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 102615, 10, -4 }, { 9397, 10, -3 }, { 97901, 10, -4 }, { 93125, 10, -4 }, { 85772, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -11488, 10, -4 }, { 3512, 10, -4 }, { -742, 10, -3 }, { 8512, 10, -4 }, { 18512, 10, -4 }, { 23512, 10, -4 }, { 8512, 10, -4 }, { 18512, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { -6488, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { -21433, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { -14852, 10, -4 }, { -23512, 10, -4 }, { 2361, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { -6488, 10, -4 }, { 2312, 10, -4 }, { 24338, 10, -4 }, { 17436, 10, -4 }, { 28262, 10, -4 }, { 28262, 10, -4 }, { 2686, 10, -4 }, { 9589, 10, -4 }, { 17436, 10, -4 }, { 24338, 10, -4 }, { -1237, 10, -4 }, { -1237, 10, -4 }, { 13262, 10, -4 }, { 13262, 10, -4 }, { -25582, 10, -4 }, { -9588, 10, -4 }, { 14712, 10, -4 }, { -14204, 10, -4 }, { -29176, 10, -4 }, { 1072, 10, -4 }, { 8426, 10, -4 }, { 365, 10, -3 }, { -17688, 10, -4 }, { 6612, 10, -4 }, { -9588, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 12, 13, 13, 14, 15, 16, 17, 20, 21 }, aid2 { 12, 17, 9, 14, 15, 16, 18, 20, 21, 18, 22, 22 } } } } } }, 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 { 364, 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 1 }, { 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 4 }, { 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 '00000371E07B20000000000000000000000000000001600000003C40 0000000000000001C000001E00000000000C28C19E043E80930C1000A803357754008280203702 2008D821B864D80860F2C095B1942108608600C8C9871881C00E00000000000000000000000000 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-methylpyrrol-2-yl)-[2-(2-phenylethyl)-1-piperidyl]metha none" }, { 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-methyl-2-pyrrolyl)-[2-(2-phenylethyl)-1-piperidinyl]met hanone" }, { 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-methylpyrrol-2-yl)-[2-(2-phenylethyl)piperidin-1-yl]met hanone" }, { 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-methylpyrrol-2-yl)-[2-(2-phenylethyl)piperidin-1-yl]met hanone" }, { 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-methylpyrrol-2-yl)-[2-(2-phenylethyl)piperidin-1-yl]met hanone" }, { 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-methylpyrrol-2-yl)-(2-phenethylpiperidino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H24N2O/c1-20-14-7-11-18(20)19(22)21-15-6-5-10- 17(21)13-12-16-8-3-2-4-9-16/h2-4,7-9,11,14,17H,5-6,10,12-13,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HUNVRTNIJWKDPJ-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 { 37, 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 "296.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=CC=C1C(=O)N2CCCCC2CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=CC=C1C(=O)N2CCCCC2CCC3=CC=CC=C3" }, { 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 { 252, 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 "296.188863393" } }, count { heavy-atom 22, 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 } } }