PC-Compounds ::= { { id { id cid 776411 }, 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 { o, o, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 9, 9, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 8, 10, 5, 6, 10, 14, 17, 18, 8, 11, 7, 12, 8, 13, 10, 11, 14, 19, 15, 20, 16, 21, 22, 16, 23, 24, 25, 26, 27, 28, 29, 30 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 14, rtop 22, rbottom 4, parity opposite, 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 { { 56151, 10, -4 }, { 42506, 10, -4 }, { 45274, 10, -4 }, { 74134, 10, -4 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 40274, 10, -4 }, { 50274, 10, -4 }, { 58311, 10, -4 }, { 4837, 10, -3 }, { 61391, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 64189, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 80012, 10, -4 }, { 78201, 10, -4 }, { 67291, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 61667, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 74996, 10, -4 }, { 83656, 10, -4 }, { 85028, 10, -4 }, { 83865, 10, -4 }, { 80723, 10, -4 }, { 72537, 10, -4 } }, y { { 24026, 10, -4 }, { -17, 10, -1 }, { 547, 10, -4 }, { -15936, 10, -4 }, { 6425, 10, -4 }, { 6425, 10, -4 }, { 15936, 10, -4 }, { 15936, 10, -4 }, { -8891, 10, -4 }, { -8899, 10, -4 }, { 561, 10, -4 }, { 4102, 10, -4 }, { 23783, 10, -4 }, { -16981, 10, -4 }, { 11789, 10, -4 }, { 21696, 10, -4 }, { -24026, 10, -4 }, { -68, 10, -2 }, { 2467, 10, -4 }, { -1816, 10, -4 }, { 29657, 10, -4 }, { -22645, 10, -4 }, { 10477, 10, -4 }, { 26319, 10, -4 }, { -2767, 10, -3 }, { -29042, 10, -4 }, { -20381, 10, -4 }, { -9322, 10, -4 }, { -1136, 10, -4 }, { -4278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 12, 13, 15 }, aid2 { 7, 12, 13, 15, 16, 16 } } } } } }, 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 { 476, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { 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 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 "2021.10.14" }, value binary '00000371C07330000000000000000000000000000001620000003000 00000000100058010000001E00000000000C0CC1980432C0830000008802A55650008200002502 000888018864C808203AC095B1842188608400C8C9C71888808E00000000000200000000000000 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 "(2E)-2-(dimethylaminomethylene)pyrrolo[1,2-a]indole-1,4-di one" }, { 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 "(2E)-2-(dimethylaminomethylidene)pyrrolo[1,2-a]indole-1,4- dione" }, { 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 "(2E)-2-(dimethylaminomethylidene)pyrrolo[1,2-a]indo le-1,4-dione" }, { 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 "(2E)-2-(dimethylaminomethylidene)pyrrolo[1,2-a]indole-1,4- dione" }, { 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 "(2E)-2-(dimethylaminomethylidene)pyrrolo[1,2-a]indole-1,4- dione" }, { 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 "(2E)-2-(dimethylaminomethylene)pyrrol[1,2-a]indole-1,4-qui none" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12N2O2/c1-15(2)8-9-7-12-13(17)10-5-3-4-6-11(1 0)16(12)14(9)18/h3-8H,1-2H3/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XTONMKJWXCEIEE-CMDGGOBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 15, 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 "240.089877630" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "240.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C=C1C=C2C(=O)C3=CC=CC=C3N2C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)/C=C/1\C=C2C(=O)C3=CC=CC=C3N2C1=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 406, 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 "240.089877630" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }