PC-Compound ::= { id { id cid 5346547 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 8, 27, 50, 6, 8, 9, 6, 10, 18, 28, 29, 11, 8, 10, 12, 16, 17, 14, 15, 30, 19, 31, 15, 20, 21, 22, 32, 33, 25, 34, 26, 35, 23, 24, 22, 38, 23, 36, 24, 37, 39, 40, 41, 27, 42, 27, 43, 44, 47, 48, 45, 46, 49 }, order { double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 30, right 15, rtop 13, rbottom 33, parity same, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 40611, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 40611, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 86822, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 74422, 10, -4 }, { 92382, 10, -4 }, { 2, 10, 0 } }, y { { -294, 10, -2 }, { -344, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { -44, 10, -2 }, { -144, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { -44, 10, -2 }, { 6, 10, -2 }, { -19747, 10, -4 }, { 156, 10, -2 }, { 947, 10, -4 }, { 106, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { 256, 10, -2 }, { -14608, 10, -4 }, { 106, 10, -2 }, { 256, 10, -2 }, { -4192, 10, -4 }, { 156, 10, -2 }, { 306, 10, -2 }, { -194, 10, -2 }, { -344, 10, -2 }, { -294, 10, -2 }, { 406, 10, -2 }, { 256, 10, -2 }, { -25, 10, -2 }, { -25946, 10, -4 }, { 7146, 10, -4 }, { 137, 10, -2 }, { -82, 10, -2 }, { -325, 10, -2 }, { 44, 10, -2 }, { 287, 10, -2 }, { -17729, 10, -4 }, { -1071, 10, -4 }, { 125, 10, -2 }, { 368, 10, -2 }, { -163, 10, -2 }, { -406, 10, -2 }, { 406, 10, -2 }, { 20231, 10, -4 }, { 225, 10, -2 }, { 468, 10, -2 }, { 406, 10, -2 }, { 30969, 10, -4 }, { -406, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 7, 7, 7, 9, 9, 10, 12, 13, 13, 14, 16, 17, 18, 18, 19, 20, 21, 25, 26 }, aid2 { 6, 8, 6, 10, 8, 10, 12, 16, 17, 14, 19, 20, 21, 22, 25, 26, 23, 24, 22, 23, 24, 27, 27 } } } } } }, 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 "2011.04.04" }, value fval { 628, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B30000000000000000000000000000000000000003060C1 000000000000815000001E00000800000C0C81980433C683000200A80227727400820001252200 0988011E6CD808263AC2DD9384718864C411C8D9C7B8C8008E0840000000020000108000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-[(Z)-2-[4-(dimethylamino)phenyl]vinyl]-3-(4-hydroxyphenyl) quinazolin-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-3-(4-hydroxypheny l)-4-quinazolinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-3-(4-hydroxypheny l)quinazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-3-(4-hydroxypheny l)quinazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "2-[(Z)-2-[4-(dimethylamino)phenyl]vinyl]-3-(4-hydroxyphenyl) quinazolin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C24H21N3O2/c1-26(2)18-10-7-17(8-11-18)9-16-23-25-22 -6-4-3-5-21(22)24(29)27(23)19-12-14-20(28)15-13-19/h3-16,28H,1-2H3/b16-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "SSSCSDLBMOXPJP-SXGWCWSVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 383163377, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C24H21N3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 38344244, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CN(C)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CN(C)C1=CC=C(C=C1)/C=C\C2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 561, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 383163377, 10, -6 } } }, count { heavy-atom 29, 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 2 } }