PC-Compounds ::= { { id { id cid 68405807 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 9, 7, 9, 20, 8, 26, 27, 6, 7, 10, 8, 9, 12, 11, 13, 21, 15, 16, 14, 22, 14, 23, 17, 24, 18, 25, 19, 28, 19, 29, 30 }, order { single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 9, right 8, rtop 4, rbottom 11, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 81226, 10, -4 }, { 84798, 10, -4 }, { 87905, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 67301, 10, -4 }, { 73087, 10, -4 }, { 53797, 10, -4 }, { 45804, 10, -4 }, { 83152, 10, -4 }, { 88939, 10, -4 }, { 93972, 10, -4 } }, y { { 1379, 10, -4 }, { -8621, 10, -4 }, { -16668, 10, -4 }, { 16375, 10, -4 }, { -3621, 10, -4 }, { -573, 10, -4 }, { -13621, 10, -4 }, { 8932, 10, -4 }, { -8621, 10, -4 }, { 1379, 10, -4 }, { 10994, 10, -4 }, { -18621, 10, -4 }, { -3621, 10, -4 }, { -13621, 10, -4 }, { 20499, 10, -4 }, { 3551, 10, -4 }, { 22561, 10, -4 }, { 5613, 10, -4 }, { 15118, 10, -4 }, { -22561, 10, -4 }, { 7579, 10, -4 }, { -24821, 10, -4 }, { -16721, 10, -4 }, { 25114, 10, -4 }, { -2342, 10, -4 }, { 22268, 10, -4 }, { 15096, 10, -4 }, { 28455, 10, -4 }, { 998, 10, -4 }, { 16397, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 10, 11, 11, 12, 13, 15, 16, 17, 18 }, aid2 { 7, 10, 8, 12, 13, 15, 16, 14, 14, 17, 18, 19, 19 } } } } } }, 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 { 401, 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 2 }, { 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 '00000371C07320000400000000000000000000000001600000003060 00000000000058014000001E02100000000C0A81982030C082C000008802255250008200002107 000888010066C8082032C19791842008609400C8C9471C88808E00004020000200000000804000 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-[amino(phenyl)methylene]-5-chloro-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-[amino(phenyl)methylidene]-5-chloro-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-[amino(phenyl)methylidene]-5-chloro-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-[amino(phenyl)methylidene]-5-chloro-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-[azanyl(phenyl)methylidene]-5-chloranyl-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-[amino(phenyl)methylene]-5-chloro-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/C15H11ClN2O/c16-10-6-7-12-11(8-10)13(15(19)18-12) 14(17)9-4-2-1-3-5-9/h1-8H,17H2,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFYWTZWHRBBMNK-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 "270.0559907" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.71" }, { 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=C(C=C1)C(=C2C3=C(C=CC(=C3)Cl)NC2=O)N" }, { 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=C(C=C1)C(=C2C3=C(C=CC(=C3)Cl)NC2=O)N" }, { 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 { 551, 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 "270.0559907" } }, count { heavy-atom 19, 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 } } }