PC-Compound ::= { id { id cid 6282947 }, 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, 35, 36 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 8, 9, 19, 20, 21, 5, 8, 10, 9, 12, 7, 8, 14, 9, 15, 11, 22, 13, 16, 13, 23, 24, 17, 25, 18, 26, 19, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, order { double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 11, lbottom 27, right 19, rtop 30, rbottom 3, 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, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 99282, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 90641, 10, -4 }, { 107961, 10, -4 }, { 99243, 10, -4 }, { 64188, 10, -4 }, { 64188, 10, -4 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 81938, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 90665, 10, -4 }, { 104882, 10, -4 }, { 113343, 10, -4 }, { 111041, 10, -4 }, { 105443, 10, -4 }, { 9922, 10, -3 }, { 93044, 10, -4 } }, y { { 19846, 10, -4 }, { -20154, 10, -4 }, { 10154, 10, -4 }, { 4846, 10, -4 }, { -5154, 10, -4 }, { 4846, 10, -4 }, { -5154, 10, -4 }, { 9846, 10, -4 }, { -10154, 10, -4 }, { 10192, 10, -4 }, { 5054, 10, -4 }, { -10501, 10, -4 }, { -5362, 10, -4 }, { 10192, 10, -4 }, { -10501, 10, -4 }, { 10087, 10, -4 }, { 5054, 10, -4 }, { -5362, 10, -4 }, { 5121, 10, -4 }, { 5188, 10, -4 }, { 20154, 10, -4 }, { 16392, 10, -4 }, { -167, 10, -2 }, { -8483, 10, -4 }, { 16392, 10, -4 }, { -167, 10, -2 }, { 16287, 10, -4 }, { 8175, 10, -4 }, { -8483, 10, -4 }, { -1079, 10, -4 }, { -194, 10, -4 }, { 2108, 10, -4 }, { 10569, 10, -4 }, { 20178, 10, -4 }, { 26354, 10, -4 }, { 2013, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 7, 10, 11, 12, 14, 15, 17 }, aid2 { 5, 10, 12, 7, 14, 15, 11, 13, 13, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 454, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C07A30000000000000000000000000000000000000003060C0 000000000000C14000001E00000000000C04C198043200830000008802A0564000020000240200 0888010800C80820328015108021002080000889870988C08EC000020000100000800004000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-2-(dimethylamino)vinyl]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-2-(dimethylamino)ethenyl]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-2-(dimethylamino)ethenyl]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-2-(dimethylamino)ethenyl]anthracene-9,10-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(E)-2-(dimethylamino)vinyl]-9,10-anthraquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H15NO2/c1-19(2)10-9-12-7-8-15-16(11-12)18(21)14- 6-4-3-5-13(14)17(15)20/h3-11H,1-2H3/b10-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BRXNFBXZMAJSSI-MDZDMXLPSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 277110279, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H15NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2773172, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)C=CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)/C=C/C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 374, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 277110279, 10, -6 } } }, count { heavy-atom 21, 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 } }