PC-Compounds ::= { { id { id cid 179333 }, 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, 51, 52, 53, 54, 55 }, element { o, o, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 5, 9, 16, 23, 21, 7, 14, 15, 6, 8, 31, 7, 32, 33, 34, 35, 10, 11, 13, 17, 19, 36, 20, 37, 13, 16, 21, 38, 39, 40, 41, 42, 43, 44, 18, 18, 45, 46, 22, 47, 22, 48, 24, 49, 24, 25, 50, 26, 27, 28, 51, 29, 52, 30, 53, 30, 54, 55 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 8, below 31, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 54641, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 37205, 10, -4 }, { 45961, 10, -4 }, { 45923, 10, -4 }, { 37243, 10, -4 }, { 3732, 10, -3 }, { 63282, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 72342, 10, -4 }, { 28525, 10, -4 }, { 45846, 10, -4 }, { 81282, 10, -4 }, { 63282, 10, -4 }, { 72342, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 20038, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 107263, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 124583, 10, -4 }, { 51319, 10, -4 }, { 48021, 10, -4 }, { 52033, 10, -4 }, { 35145, 10, -4 }, { 31133, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 72414, 10, -4 }, { 25446, 10, -4 }, { 23144, 10, -4 }, { 31605, 10, -4 }, { 42725, 10, -4 }, { 51203, 10, -4 }, { 48966, 10, -4 }, { 57924, 10, -4 }, { 72414, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 103972, 10, -4 }, { 101893, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 129952, 10, -4 }, { 129952, 10, -4 } }, y { { 10071, 10, -4 }, { -10171, 10, -4 }, { 19829, 10, -4 }, { -19862, 10, -4 }, { 5104, 10, -4 }, { -4896, 10, -4 }, { -9862, 10, -4 }, { 10138, 10, -4 }, { 5037, 10, -4 }, { 20137, 10, -4 }, { 5171, 10, -4 }, { 4829, 10, -4 }, { 10176, 10, -4 }, { -24829, 10, -4 }, { -24896, 10, -4 }, { -5171, 10, -4 }, { -5379, 10, -4 }, { -10517, 10, -4 }, { 25171, 10, -4 }, { 10204, 10, -4 }, { 9829, 10, -4 }, { 20204, 10, -4 }, { -5171, 10, -4 }, { 4829, 10, -4 }, { -10171, 10, -4 }, { -20171, 10, -4 }, { -5171, 10, -4 }, { -25171, 10, -4 }, { -10171, 10, -4 }, { -20171, 10, -4 }, { 1983, 10, -4 }, { -1073, 10, -3 }, { -3843, 10, -4 }, { -4028, 10, -4 }, { -10915, 10, -4 }, { 23217, 10, -4 }, { -1029, 10, -4 }, { 16375, 10, -4 }, { -19448, 10, -4 }, { -27908, 10, -4 }, { -3021, 10, -3 }, { -30253, 10, -4 }, { -28016, 10, -4 }, { -19538, 10, -4 }, { -85, 10, -2 }, { -16717, 10, -4 }, { 31371, 10, -4 }, { 7125, 10, -4 }, { 23325, 10, -4 }, { 7929, 10, -4 }, { -23271, 10, -4 }, { 1029, 10, -4 }, { -31371, 10, -4 }, { -7071, 10, -4 }, { -23271, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 8, 8, 9, 9, 10, 11, 12, 12, 12, 16, 17, 19, 20, 21, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 16, 23, 6, 10, 11, 13, 17, 19, 20, 13, 16, 21, 18, 18, 22, 22, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 589, 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 4 }, { 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 7 }, { 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 '00000371E07A30000000000000000000000000000000000000003060 C1000000000000815000001E00000000000C14E198063206830004008802A05200000208002420 000888010E08C80C263684B51A863960A6E01108A987DAC8B08E01000100000800000200020000 100000000000000000'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 "6-[3-(dimethylamino)-1-phenyl-propoxy]-2-phenyl-chromen-4- 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 "6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenyl-1-benzopyra n-4-one" }, { 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 "6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenylchromen-4-one" }, { 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 "6-[3-(dimethylamino)-1-phenylpropoxy]-2-phenylchromen-4-one" }, { 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 "6-[3-(dimethylamino)-1-phenyl-propoxy]-2-phenyl-chromen-4- one" }, { 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 "6-[3-(dimethylamino)-1-phenyl-propoxy]-2-phenyl-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21 -13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2 ,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JDQWJVUVMKPZLU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 59, 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 "399.18344366" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H25NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.5" }, { 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)CCC(C1=CC=CC=C1)OC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=CC=C4" }, { 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)CCC(C1=CC=CC=C1)OC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=CC=C4" }, { 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 { 388, 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 "399.18344366" } }, count { heavy-atom 30, 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 } } }