PC-Compounds ::= { { id { id cid 69451831 }, 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, o, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 10, 6, 6, 9, 10, 22, 19, 8, 9, 13, 10, 11, 14, 12, 23, 17, 18, 15, 24, 16, 25, 16, 26, 28, 19, 27, 20, 21, 21, 29, 30 }, order { single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 7, lbottom 10, right 11, rtop 12, rbottom 23, 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 { { 56103, 10, -4 }, { 62619, 10, -4 }, { 92601, 10, -4 }, { 7971, 10, -3 }, { 46783, 10, -4 }, { 82816, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 48709, 10, -4 }, { 45749, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 14631, 10, -4 }, { 74492, 10, -4 }, { 85311, 10, -4 } }, y { { 25252, 10, -4 }, { -11311, 10, -4 }, { -2458, 10, -4 }, { -14026, 10, -4 }, { -19358, 10, -4 }, { -452, 10, -3 }, { -6311, 10, -4 }, { -3264, 10, -4 }, { -16311, 10, -4 }, { -11311, 10, -4 }, { 6241, 10, -4 }, { 8304, 10, -4 }, { -1311, 10, -4 }, { -21311, 10, -4 }, { -6311, 10, -4 }, { -16311, 10, -4 }, { 861, 10, -4 }, { 17809, 10, -4 }, { 2923, 10, -4 }, { 19871, 10, -4 }, { 12428, 10, -4 }, { -25252, 10, -4 }, { 10856, 10, -4 }, { 4889, 10, -4 }, { -27511, 10, -4 }, { -3211, 10, -4 }, { -5033, 10, -4 }, { -19411, 10, -4 }, { 25764, 10, -4 }, { 13706, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 12, 12, 13, 14, 15, 17, 18, 19, 20 }, aid2 { 9, 13, 11, 14, 17, 18, 15, 16, 16, 19, 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 { 474, 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 3 }, { 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 '00000371C07330000400000000000000000000000001600000003060 00000000000058014000001E02140000000C0A81982030C082D040008902255253008200002107 002888010066CA082032C19791842008609400C8C9871C88808E00004040000300000000808000 060000000000000000'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-[(2-chloro-5-nitro-phenyl)methylene]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-[(2-chloro-5-nitrophenyl)methylidene]-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-[(2-chloro-5-nitrophenyl)methylidene]-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-[(2-chloro-5-nitrophenyl)methylidene]-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-[(2-chloranyl-5-nitro-phenyl)methylidene]-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-(2-chloro-5-nitro-benzylidene)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/C15H9ClN2O3/c16-13-6-5-10(18(20)21)7-9(13)8-12-11 -3-1-2-4-14(11)17-15(12)19/h1-8H,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FOMPDYBJDRDXBN-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 { 34, 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 "300.0301698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H9ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "300.69" }, { 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(=CC3=C(C=CC(=C3)[N+](=O)[O-])Cl)C(=O)N2" }, { 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(=CC3=C(C=CC(=C3)[N+](=O)[O-])Cl)C(=O)N2" }, { 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 { 749, 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 "300.0301698" } }, 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 } } }