PC-Compounds ::= { { id { id cid 60385512 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 9, 5, 8, 9, 12, 16, 18, 5, 6, 19, 20, 21, 22, 7, 23, 24, 8, 10, 11, 12, 13, 25, 14, 26, 15, 14, 27, 28, 17, 29, 17, 30, 31, 32, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 38, 10, -1 }, { 4666, 10, -3 }, { 56366, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 64456, 10, -4 }, { 66147, 10, -4 }, { 71147, 10, -4 }, { 48934, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 65745, 10, -4 }, { 68669, 10, -4 }, { 77313, 10, -4 }, { 44786, 10, -4 }, { 44327, 10, -4 }, { 53083, 10, -4 } }, y { { -9355, 10, -4 }, { 5645, 10, -4 }, { -193, 10, -2 }, { 20645, 10, -4 }, { 10645, 10, -4 }, { 25645, 10, -4 }, { 20645, 10, -4 }, { 10645, 10, -4 }, { -4355, 10, -4 }, { 25992, 10, -4 }, { 5298, 10, -4 }, { -9355, 10, -4 }, { 20853, 10, -4 }, { 10437, 10, -4 }, { -5288, 10, -4 }, { -21379, 10, -4 }, { -12719, 10, -4 }, { -25992, 10, -4 }, { 19568, 10, -4 }, { 26471, 10, -4 }, { 4819, 10, -4 }, { 11722, 10, -4 }, { 30394, 10, -4 }, { 30394, 10, -4 }, { 32191, 10, -4 }, { -901, 10, -4 }, { 23974, 10, -4 }, { 7316, 10, -4 }, { 777, 10, -4 }, { -27043, 10, -4 }, { -12071, 10, -4 }, { -21384, 10, -4 }, { -3014, 10, -3 }, { -30599, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 8, 10, 11, 12, 13, 15, 16 }, aid2 { 12, 16, 8, 10, 11, 13, 14, 15, 14, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 318, 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 1 }, { 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 '00000371E07320000000000000000000000000000001600000003C40 00000000000000B1C000001E00000000000C08C19E043EC0930C1000A803357754008280203702 2008D821B864D80860F2C095B1942108608600C8C9871881800E00000000000200000000000000 040000000000000000'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 "3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-2-yl)methanone" }, { 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 "3,4-dihydro-2H-quinolin-1-yl-(1-methyl-2-pyrrolyl)methanone" }, { 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 "3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-2-yl)m ethanone" }, { 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 "3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-2-yl)methanone" }, { 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 "3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-2-yl)methanone" }, { 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 "3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-2-yl)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/C15H16N2O/c1-16-10-5-9-14(16)15(18)17-11-4-7-12-6 -2-3-8-13(12)17/h2-3,5-6,8-10H,4,7,11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IEEGGDQKZYYSBQ-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 { 24, 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 "240.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.30" }, { 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)N2CCCC3=CC=CC=C32" }, { 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)N2CCCC3=CC=CC=C32" }, { 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 "240.126263138" } }, count { heavy-atom 18, 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 } } }