PC-Compounds ::= { { id { id cid 49795619 }, 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, c, c, c, c, 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, 4, 4, 4, 4, 5, 5, 6, 6, 6, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 7, 7, 8, 32, 22, 25, 5, 6, 7, 9, 8, 10, 11, 27, 28, 12, 29, 30, 31, 13, 33, 15, 16, 14, 34, 14, 17, 35, 18, 36, 19, 37, 21, 22, 20, 38, 20, 39, 23, 24, 40, 41, 26, 42, 25, 43, 44, 45, 46 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 9, 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 { { 886, 10, -2 }, { 72764, 10, -4 }, { 2866, 10, -3 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 80864, 10, -4 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 6969, 10, -3 }, { 54641, 10, -4 }, { 79836, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 87936, 10, -4 }, { 70707, 10, -4 }, { 3732, 10, -3 }, { 86908, 10, -4 }, { 69679, 10, -4 }, { 7778, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 76752, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84852, 10, -4 }, { 83572, 10, -4 }, { 86827, 10, -4 }, { 7559, 10, -3 }, { 67784, 10, -4 }, { 6379, 10, -3 }, { 7469, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 93596, 10, -4 }, { 65685, 10, -4 }, { 9193, 10, -3 }, { 6402, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 71092, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 90511, 10, -4 }, { 84214, 10, -4 } }, y { { -22811, 10, -4 }, { -30859, 10, -4 }, { 2189, 10, -4 }, { -14764, 10, -4 }, { -17811, 10, -4 }, { -89, 10, -2 }, { -22811, 10, -4 }, { -27811, 10, -4 }, { -5248, 10, -4 }, { -12811, 10, -4 }, { 1047, 10, -4 }, { -32811, 10, -4 }, { -17811, 10, -4 }, { -27811, 10, -4 }, { 6911, 10, -4 }, { 513, 10, -3 }, { -12811, 10, -4 }, { 16858, 10, -4 }, { 15077, 10, -4 }, { 20941, 10, -4 }, { -17811, 10, -4 }, { -2811, 10, -4 }, { 30888, 10, -4 }, { -12811, 10, -4 }, { -2811, 10, -4 }, { 36752, 10, -4 }, { -14477, 10, -4 }, { -7201, 10, -4 }, { -3342, 10, -4 }, { 652, 10, -4 }, { -7154, 10, -4 }, { -36752, 10, -4 }, { -6611, 10, -4 }, { -39011, 10, -4 }, { -30911, 10, -4 }, { 4379, 10, -4 }, { 1495, 10, -4 }, { 20493, 10, -4 }, { 17609, 10, -4 }, { -24011, 10, -4 }, { 289, 10, -4 }, { 3342, 10, -3 }, { -15911, 10, -4 }, { 289, 10, -4 }, { 3422, 10, -3 }, { 42919, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 8, 10, 11, 11, 12, 13, 15, 16, 17, 17, 18, 19, 21, 24 }, aid2 { 22, 25, 9, 8, 10, 12, 13, 15, 16, 14, 14, 18, 19, 21, 22, 20, 20, 24, 25 } } } } } }, 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 { 524, 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 '00000371E07B20000000000000000000000000000001600000003C60 8000000000005801D000001E00100000000E08C19A043EC092C81000A802357754008280203102 2008D8213864980820F2C09591842008609400C8C8071C88C08FC8000200000200009000040000 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-methyl-5-(3-pyridyl)-3-[(4-vinylphenyl)methyl]indolin-2- one" }, { 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-ethenylphenyl)methyl]-3-methyl-5-(3-pyridinyl)-1H-in dol-2-one" }, { 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-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1H< /I>-indol-2-one" }, { 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-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1H-ind ol-2-one" }, { 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-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1H-ind ol-2-one" }, { 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-methyl-5-(3-pyridyl)-3-(4-vinylbenzyl)oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H20N2O/c1-3-16-6-8-17(9-7-16)14-23(2)20-13-18( 19-5-4-12-24-15-19)10-11-21(20)25-22(23)26/h3-13,15H,1,14H2,2H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GAJNOWCKJOZNRQ-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 { 45, 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 "340.157563266" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C2=C(C=CC(=C2)C3=CN=CC=C3)NC1=O)CC4=CC=C(C=C4)C=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C2=C(C=CC(=C2)C3=CN=CC=C3)NC1=O)CC4=CC=C(C=C4)C=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 { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "340.157563266" } }, count { heavy-atom 26, 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 } } }