PC-Compounds ::= { { id { id cid 208851 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20 }, aid2 { 8, 17, 7, 8, 10, 17, 33, 34, 6, 8, 9, 21, 7, 11, 12, 13, 14, 17, 22, 23, 15, 24, 16, 25, 18, 26, 19, 27, 16, 28, 29, 20, 30, 20, 31, 32 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 21, 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 }, conformers { { x { { 62619, 10, -4 }, { 33426, 10, -4 }, { 46783, 10, -4 }, { 46318, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 52908, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 68848, 10, -4 }, { 42177, 10, -4 }, { 58029, 10, -4 }, { 42177, 10, -4 }, { 52384, 10, -4 } }, y { { 1276, 10, -4 }, { -21657, 10, -4 }, { -6771, 10, -4 }, { -33224, 10, -4 }, { 9324, 10, -4 }, { 6276, 10, -4 }, { -3724, 10, -4 }, { 1276, 10, -4 }, { 18829, 10, -4 }, { -16276, 10, -4 }, { 11276, 10, -4 }, { -8724, 10, -4 }, { 20891, 10, -4 }, { 26272, 10, -4 }, { 6276, 10, -4 }, { -3724, 10, -4 }, { -23719, 10, -4 }, { 30396, 10, -4 }, { 35777, 10, -4 }, { 37839, 10, -4 }, { 10286, 10, -4 }, { -21155, 10, -4 }, { -13356, 10, -4 }, { 17476, 10, -4 }, { -14924, 10, -4 }, { 16276, 10, -4 }, { 24993, 10, -4 }, { 9376, 10, -4 }, { -6824, 10, -4 }, { 31675, 10, -4 }, { 40392, 10, -4 }, { 43732, 10, -4 }, { -37839, 10, -4 }, { -34503, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 6, 7, 9, 9, 11, 12, 13, 14, 15, 18, 19 }, aid2 { 9, 7, 11, 12, 13, 14, 15, 16, 18, 19, 16, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 39, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371C07B30000000000000000000000000000001600000003060 00000000000058014000001E00100000000D08C1980430C0834000008802255250008200002102 00088801886488086032C095B1942008609600C8C8071C88C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxo-3-phenyl-indolin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxo-3-phenyl-3H-indol-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxo-3-phenyl-3H-indol-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxo-3-phenyl-3H-indol-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-oxidanylidene-3-phenyl-3H-indol-1-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-keto-3-phenyl-indolin-1-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H14N2O2/c17-14(19)10-18-13-9-5-4-8-12(13)15(16 (18)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H2,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MVZYGLQQNPFARE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2C3=CC=CC=C3N(C2=O)CC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C2C3=CC=CC=C3N(C2=O)CC(=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 "2021.10.14" }, value fval { 634, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "266.105527694" } }, count { heavy-atom 20, 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 } } }