PC-Compounds ::= { { id { id cid 9950486 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 26 }, aid2 { 15, 22, 17, 49, 22, 25, 52, 6, 8, 9, 10, 7, 27, 28, 11, 29, 30, 13, 14, 31, 32, 33, 34, 35, 36, 12, 37, 38, 18, 39, 40, 15, 41, 17, 42, 16, 17, 19, 21, 43, 44, 20, 23, 22, 24, 45, 46, 47, 25, 48, 26, 50, 26, 51 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 81147, 10, -4 }, { 63663, 10, -4 }, { 98467, 10, -4 }, { 89928, 10, -4 }, { 45846, 10, -4 }, { 37205, 10, -4 }, { 37243, 10, -4 }, { 54487, 10, -4 }, { 40812, 10, -4 }, { 50879, 10, -4 }, { 28602, 10, -4 }, { 28641, 10, -4 }, { 63547, 10, -4 }, { 54487, 10, -4 }, { 72487, 10, -4 }, { 72487, 10, -4 }, { 63547, 10, -4 }, { 2, 10, 0 }, { 81147, 10, -4 }, { 89807, 10, -4 }, { 20038, 10, -4 }, { 89807, 10, -4 }, { 80986, 10, -4 }, { 98907, 10, -4 }, { 89967, 10, -4 }, { 98988, 10, -4 }, { 35062, 10, -4 }, { 31103, 10, -4 }, { 39386, 10, -4 }, { 43345, 10, -4 }, { 4617, 10, -3 }, { 37692, 10, -4 }, { 35455, 10, -4 }, { 45522, 10, -4 }, { 54, 10, -1 }, { 56236, 10, -4 }, { 26459, 10, -4 }, { 22501, 10, -4 }, { 30784, 10, -4 }, { 34742, 10, -4 }, { 63619, 10, -4 }, { 49129, 10, -4 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 }, { 75582, 10, -4 }, { 5833, 10, -3 }, { 10424, 10, -3 }, { 104369, 10, -4 }, { 95285, 10, -4 } }, y { { -1736, 10, -4 }, { 2861, 10, -3 }, { -1736, 10, -4 }, { 43957, 10, -4 }, { -1977, 10, -4 }, { -7011, 10, -4 }, { -17011, 10, -4 }, { 3056, 10, -4 }, { 6663, 10, -4 }, { -10618, 10, -4 }, { -22044, 10, -4 }, { -32044, 10, -4 }, { -2083, 10, -4 }, { 13472, 10, -4 }, { 3264, 10, -4 }, { 13264, 10, -4 }, { 18611, 10, -4 }, { -37077, 10, -4 }, { 18264, 10, -4 }, { 13264, 10, -4 }, { -47077, 10, -4 }, { 3264, 10, -4 }, { 28679, 10, -4 }, { 18332, 10, -4 }, { 33957, 10, -4 }, { 28748, 10, -4 }, { -1193, 10, -4 }, { -8111, 10, -4 }, { -22829, 10, -4 }, { -15911, 10, -4 }, { 9784, 10, -4 }, { 12021, 10, -4 }, { 3543, 10, -4 }, { -13739, 10, -4 }, { -15976, 10, -4 }, { -7498, 10, -4 }, { -16226, 10, -4 }, { -23144, 10, -4 }, { -37862, 10, -4 }, { -30944, 10, -4 }, { -8282, 10, -4 }, { 16593, 10, -4 }, { -3126, 10, -3 }, { -38178, 10, -4 }, { -47101, 10, -4 }, { -53277, 10, -4 }, { -47053, 10, -4 }, { 31717, 10, -4 }, { 31772, 10, -4 }, { 15171, 10, -4 }, { 31828, 10, -4 }, { 47077, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 13, 14, 15, 16, 16, 19, 19, 20, 20, 23, 24, 25 }, aid2 { 15, 22, 13, 14, 15, 17, 16, 17, 19, 20, 23, 22, 24, 25, 26, 26 } } } } } }, 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 { 489, 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000E04809800320E80000600880220D208000208002420 000888010608C80C273286351A827B20A5C01508B98788ECFCCFE000010800180000C000021000 300000000000000000'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 "3-(1,1-dimethylheptyl)-1,9-dihydroxy-benzo[c]chromen-6-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 "1,9-dihydroxy-3-(2-methyloctan-2-yl)-6-benzo[c][1]benzopyr anone" }, { 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 "1,9-dihydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-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 "1,9-dihydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-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 "3-(2-methyloctan-2-yl)-1,9-bis(oxidanyl)benzo[c]chromen-6- 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 "3-(1,1-dimethylheptyl)-1,9-dihydroxy-benzo[c]chromen-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H26O4/c1-4-5-6-7-10-22(2,3)14-11-18(24)20-17-1 3-15(23)8-9-16(17)21(25)26-19(20)12-14/h8-9,11-13,23-24H,4-7,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BWKBVEVEQOCSCF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 67, 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 "354.18310931" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC(C)(C)C1=CC(=C2C(=C1)OC(=O)C3=C2C=C(C=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC(C)(C)C1=CC(=C2C(=C1)OC(=O)C3=C2C=C(C=C3)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 "2021.10.14" }, value fval { 668, 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 "354.18310931" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }