PC-Compounds ::= { { id { id cid 4986791 }, 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, 56, 57 }, element { o, o, o, 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, c, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 10, 18, 12, 14, 20, 32, 26, 51, 31, 34, 8, 12, 13, 9, 11, 35, 10, 14, 12, 17, 19, 16, 36, 37, 15, 18, 22, 24, 25, 20, 38, 23, 21, 39, 26, 26, 40, 27, 41, 28, 42, 29, 43, 30, 44, 28, 45, 46, 31, 47, 31, 48, 33, 49, 50, 52, 53, 54, 55, 56, 57 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 35, 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, 56, 57 }, conformers { { x { { 4666, 10, -3 }, { 67889, 10, -4 }, { 4666, 10, -3 }, { 90566, 10, -4 }, { 77209, 10, -4 }, { 100619, 10, -4 }, { 70619, 10, -4 }, { 64783, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 67889, 10, -4 }, { 64783, 10, -4 }, { 80619, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 85619, 10, -4 }, { 77674, 10, -4 }, { 38, 10, -1 }, { 61211, 10, -4 }, { 80781, 10, -4 }, { 64318, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 95619, 10, -4 }, { 80619, 10, -4 }, { 74103, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 100619, 10, -4 }, { 85619, 10, -4 }, { 95619, 10, -4 }, { 93673, 10, -4 }, { 103458, 10, -4 }, { 110619, 10, -4 }, { 70908, 10, -4 }, { 86445, 10, -4 }, { 79542, 10, -4 }, { 81815, 10, -4 }, { 55144, 10, -4 }, { 60177, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 98719, 10, -4 }, { 74419, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 106819, 10, -4 }, { 82519, 10, -4 }, { 93467, 10, -4 }, { 87535, 10, -4 }, { 73069, 10, -4 }, { 104736, 10, -4 }, { 109525, 10, -4 }, { 102179, 10, -4 }, { 110619, 10, -4 }, { 116819, 10, -4 }, { 110619, 10, -4 } }, y { { -18021, 10, -4 }, { -25573, 10, -4 }, { 11979, 10, -4 }, { 23161, 10, -4 }, { 38047, 10, -4 }, { -42662, 10, -4 }, { -8021, 10, -4 }, { 26, 10, -4 }, { -3021, 10, -4 }, { -13021, 10, -4 }, { 9532, 10, -4 }, { -16068, 10, -4 }, { -8021, 10, -4 }, { 1979, 10, -4 }, { -3021, 10, -4 }, { -16681, 10, -4 }, { 11594, 10, -4 }, { -13021, 10, -4 }, { 16975, 10, -4 }, { 21099, 10, -4 }, { 2648, 10, -3 }, { 2326, 10, -4 }, { -18368, 10, -4 }, { -16681, 10, -4 }, { -25341, 10, -4 }, { 28542, 10, -4 }, { -2813, 10, -4 }, { -13229, 10, -4 }, { -25341, 10, -4 }, { -34002, 10, -4 }, { -34002, 10, -4 }, { 32666, 10, -4 }, { 34729, 10, -4 }, { -42662, 10, -4 }, { 988, 10, -4 }, { -59, 10, -2 }, { -1915, 10, -4 }, { 6979, 10, -4 }, { 15696, 10, -4 }, { 31094, 10, -4 }, { 8525, 10, -4 }, { -24567, 10, -4 }, { -11312, 10, -4 }, { -25341, 10, -4 }, { 308, 10, -4 }, { -1635, 10, -3 }, { -25341, 10, -4 }, { -39371, 10, -4 }, { 38863, 10, -4 }, { 3354, 10, -3 }, { 42662, 10, -4 }, { 28662, 10, -4 }, { 36007, 10, -4 }, { 40795, 10, -4 }, { -48862, 10, -4 }, { -42662, 10, -4 }, { -36462, 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 { 1, 1, 8, 9, 9, 11, 11, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 27, 29, 30 }, aid2 { 10, 18, 11, 10, 14, 17, 19, 15, 18, 22, 24, 25, 20, 23, 21, 26, 26, 27, 28, 29, 30, 28, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 803, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07A38000000000000000000000000000001000000003060 C1000000000058815000001E00000800000C2CE198063206830006008802A15210028208002420 000888014E8CC80F263E86B51F87796BE4E6119BB987B8D8F38E20000100000840004000020000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-ethoxy-4-hydroxy-phenyl)-2-[(4-methoxyphenyl)methyl]- 1H-chromeno[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1 H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1 H-chromeno[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-ethoxy-4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1 H-chromeno[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-ethoxy-4-oxidanyl-phenyl)-2-[(4-methoxyphenyl)methyl] -1H-chromeno[2,3-c]pyrrole-3,9-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(3-ethoxy-4-hydroxy-phenyl)-2-p-anisyl-1H-chromeno[2,3-c ]pyrrole-3,9-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H23NO6/c1-3-33-22-14-17(10-13-20(22)29)24-23-2 5(30)19-6-4-5-7-21(19)34-26(23)27(31)28(24)15-16-8-11-18(32-2)12-9-16/h4-14,24 ,29H,3,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NBZXABDUHQDOGB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.15253745" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H23NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2CC4=CC=C(C=C4)OC)OC5=CC=CC= C5C3=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2CC4=CC=C(C=C4)OC)OC5=CC=CC= C5C3=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 853, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.15253745" } }, count { heavy-atom 34, 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 } } }