PC-Compounds ::= { { id { id cid 70214505 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 6, 7, 23, 14, 17, 5, 6, 10, 7, 8, 12, 9, 22, 13, 17, 15, 24, 13, 14, 18, 16, 25, 26, 19, 16, 27, 28, 29, 20, 30, 21, 31, 21, 32, 33 }, order { double, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 4, lbottom 7, right 8, rtop 9, rbottom 22, parity any, type planar } }, 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 }, conformers { { x { { 66229, 10, -4 }, { 8339, 10, -3 }, { 4666, 10, -3 }, { 81719, 10, -4 }, { 72641, 10, -4 }, { 88397, 10, -4 }, { 73672, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 84826, 10, -4 }, { 38, 10, -1 }, { 98183, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 94611, 10, -4 }, { 101289, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 85892, 10, -4 }, { 80685, 10, -4 }, { 102323, 10, -4 }, { 4666, 10, -3 }, { 96537, 10, -4 }, { 107356, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -15549, 10, -4 }, { -10963, 10, -4 }, { -13983, 10, -4 }, { 5068, 10, -4 }, { 1017, 10, -4 }, { -2375, 10, -4 }, { -8871, 10, -4 }, { 6017, 10, -4 }, { 1017, 10, -4 }, { 14573, 10, -4 }, { 1017, 10, -4 }, { -313, 10, -4 }, { 6017, 10, -4 }, { -8983, 10, -4 }, { 16635, 10, -4 }, { 9192, 10, -4 }, { -8983, 10, -4 }, { 6363, 10, -4 }, { -1433, 10, -3 }, { 1225, 10, -4 }, { -9191, 10, -4 }, { 12217, 10, -4 }, { -16635, 10, -4 }, { 19188, 10, -4 }, { -4928, 10, -4 }, { 12217, 10, -4 }, { 22528, 10, -4 }, { 10471, 10, -4 }, { -12083, 10, -4 }, { 12563, 10, -4 }, { -2053, 10, -3 }, { 4346, 10, -4 }, { -12312, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 9, 9, 10, 11, 11, 11, 12, 14, 15, 18, 19, 20 }, aid2 { 14, 17, 6, 10, 8, 12, 13, 17, 15, 13, 14, 18, 16, 19, 16, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 445, 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 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 '00000371C07B20000000000000000000000000000001600000003C60 80000000000058B1F400001E00100000000C08C19E043CC0F2C81000A803357754008280203102 2008D8213864D80820F2C09591842008609400C8C9871C88C08E00000000000200000000000000 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-(3-quinolylmethylene)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-(3-quinolinylmethylidene)-1H-indol-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-(quinolin-3-ylmethylidene)-1H-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-(quinolin-3-ylmethylidene)-1H-indol-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-(quinolin-3-ylmethylidene)-1H-indol-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-(3-quinolylmethylene)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/C18H12N2O/c21-18-15(14-6-2-4-8-17(14)20-18)10-12- 9-13-5-1-3-7-16(13)19-11-12/h1-11H,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YSNDWAQWWQVUEA-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 { 32, 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 "272.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)C=C3C4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)C=C3C4=CC=CC=C4NC3=O" }, { 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 "272.094963011" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }