PC-Compounds ::= { { id { id cid 70392615 }, 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 }, element { o, n, n, 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, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 18, 6, 7, 8, 15, 18, 40, 5, 6, 9, 20, 7, 10, 21, 22, 23, 24, 25, 11, 26, 27, 28, 29, 30, 31, 32, 33, 12, 34, 35, 13, 14, 15, 36, 16, 37, 17, 17, 38, 39, 19, 41, 42, 43 }, 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, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, 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 }, conformers { { x { { 89073, 10, -4 }, { 45772, 10, -4 }, { 71753, 10, -4 }, { 29945, 10, -4 }, { 34945, 10, -4 }, { 36636, 10, -4 }, { 44727, 10, -4 }, { 54432, 10, -4 }, { 2, 10, 0 }, { 30878, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 26568, 10, -4 }, { 28754, 10, -4 }, { 39736, 10, -4 }, { 31621, 10, -4 }, { 45375, 10, -4 }, { 50927, 10, -4 }, { 56553, 10, -4 }, { 60538, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 25214, 10, -4 }, { 28356, 10, -4 }, { 36542, 10, -4 }, { 52312, 10, -4 }, { 48326, 10, -4 }, { 57723, 10, -4 }, { 71753, 10, -4 }, { 85782, 10, -4 }, { 85782, 10, -4 }, { 66383, 10, -4 }, { 86613, 10, -4 }, { 80413, 10, -4 }, { 74213, 10, -4 } }, y { { 2558, 10, -3 }, { -1942, 10, -3 }, { 2558, 10, -3 }, { -22784, 10, -4 }, { -31444, 10, -4 }, { -15353, 10, -4 }, { -29365, 10, -4 }, { -1442, 10, -3 }, { -21739, 10, -4 }, { -4058, 10, -3 }, { -442, 10, -3 }, { 58, 10, -3 }, { 1058, 10, -3 }, { -442, 10, -3 }, { 1558, 10, -3 }, { 58, 10, -3 }, { 1058, 10, -3 }, { 3058, 10, -3 }, { 4058, 10, -3 }, { -27984, 10, -4 }, { -31769, 10, -4 }, { -9983, 10, -4 }, { -11708, 10, -4 }, { -35531, 10, -4 }, { -29365, 10, -4 }, { -20246, 10, -4 }, { -13344, 10, -4 }, { -15573, 10, -4 }, { -21091, 10, -4 }, { -27905, 10, -4 }, { -38058, 10, -4 }, { -46244, 10, -4 }, { -43102, 10, -4 }, { 1406, 10, -4 }, { -5497, 10, -4 }, { 1368, 10, -3 }, { -1062, 10, -3 }, { -252, 10, -3 }, { 1368, 10, -3 }, { 2868, 10, -3 }, { 4058, 10, -3 }, { 4678, 10, -3 }, { 4058, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 12, 12, 13, 14, 15, 16 }, aid2 { 9, 10, 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 295, 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 2 }, { 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 1 }, { 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 '00000371E07B20000000000000000000000000000001600000003000 00000000000000010000001E00100000000D08C1980432C083C000008802255250008200002102 00088800086488082022C09191842008609400C8C8071080800E80000040000000000000008000 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 "N-[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]phenyl]acetamide" }, { 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 "N-[3-[2-(3,4-dimethyl-1-pyrrolidinyl)ethyl]phenyl]acetamide" }, { 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 "N-[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]phenyl]a cetamide" }, { 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 "N-[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]phenyl]acetamide" }, { 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 "N-[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]phenyl]ethanami de" }, { 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 "N-[3-[2-(3,4-dimethylpyrrolidino)ethyl]phenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H24N2O/c1-12-10-18(11-13(12)2)8-7-15-5-4-6-16( 9-15)17-14(3)19/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZGURFUVZRUHDAO-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 { 28, 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 "260.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(CC1C)CCC2=CC(=CC=C2)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(CC1C)CCC2=CC(=CC=C2)NC(=O)C" }, { 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 { 323, 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 "260.188863393" } }, count { heavy-atom 19, 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 } } }