PC-Compounds ::= { { id { id cid 45793607 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 8, 4, 7, 8, 11, 15, 17, 5, 18, 19, 6, 20, 21, 7, 9, 10, 11, 12, 22, 13, 23, 14, 13, 24, 25, 16, 26, 16, 27, 28, 29, 30, 31 }, order { double, 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 }, conformers { { x { { 43211, 10, -4 }, { 46783, 10, -4 }, { 67094, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63758, 10, -4 }, { 75763, 10, -4 }, { 73701, 10, -4 }, { 66032, 10, -4 }, { 57227, 10, -4 }, { 57227, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 60667, 10, -4 }, { 81423, 10, -4 }, { 77858, 10, -4 }, { 72197, 10, -4 }, { 65373, 10, -4 }, { 59867, 10, -4 } }, y { { -15624, 10, -4 }, { 1324, 10, -4 }, { -3539, 10, -4 }, { 9372, 10, -4 }, { 17419, 10, -4 }, { 14372, 10, -4 }, { 4372, 10, -4 }, { -8181, 10, -4 }, { 19372, 10, -4 }, { -628, 10, -4 }, { -10243, 10, -4 }, { 14372, 10, -4 }, { 4372, 10, -4 }, { -19372, 10, -4 }, { -8524, 10, -4 }, { -18309, 10, -4 }, { 6404, 10, -4 }, { 5224, 10, -4 }, { 13519, 10, -4 }, { 20511, 10, -4 }, { 23088, 10, -4 }, { 25572, 10, -4 }, { -6828, 10, -4 }, { 17472, 10, -4 }, { 1272, 10, -4 }, { -24746, 10, -4 }, { -5992, 10, -4 }, { -22909, 10, -4 }, { 7063, 10, -4 }, { 12569, 10, -4 }, { 5746, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 9, 10, 11, 12, 14, 15 }, aid2 { 11, 15, 7, 9, 10, 12, 13, 14, 13, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 305, 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 '00000371C0732000000000000000000000000000000162C000003000 0000000000005801C000001E00000000000C08C19E043EC0930C1000A803357754008280203702 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 "indolin-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 "2,3-dihydroindol-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 "2,3-dihydroindol-1-yl-(1-methylpyrrol-2-yl)methanone" }, { 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 "2,3-dihydroindol-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 "2,3-dihydroindol-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 "indolin-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/C14H14N2O/c1-15-9-4-7-13(15)14(17)16-10-8-11-5-2- 3-6-12(11)16/h2-7,9H,8,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YQYZVRMSCZFFER-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "226.110613074" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "226.27" }, { 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)N2CCC3=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)N2CCC3=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 "226.110613074" } }, count { heavy-atom 17, 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 } } }