PC-Compounds ::= { { id { id cid 97788 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 5, 9, 20, 40, 4, 6, 7, 8, 5, 21, 22, 10, 11, 9, 12, 13, 14, 23, 24, 25, 15, 26, 27, 28, 29, 30, 31, 16, 32, 18, 33, 19, 34, 17, 35, 17, 36, 37, 20, 38, 20, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 8, 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 }, conformers { { x { { 4666, 10, -3 }, { 6666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 5166, 10, -3 }, { 4166, 10, -3 }, { 38, 10, -1 }, { 60321, 10, -4 }, { 65321, 10, -4 }, { 29061, 10, -4 }, { 6166, 10, -3 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6666, 10, -3 }, { 5166, 10, -3 }, { 6166, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 4703, 10, -3 }, { 3856, 10, -3 }, { 36291, 10, -4 }, { 54951, 10, -4 }, { 63421, 10, -4 }, { 6569, 10, -3 }, { 65321, 10, -4 }, { 71521, 10, -4 }, { 65321, 10, -4 }, { 29132, 10, -4 }, { 6476, 10, -3 }, { 4046, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7286, 10, -3 }, { 4856, 10, -3 }, { 6356, 10, -3 } }, y { { -28175, 10, -4 }, { 26466, 10, -4 }, { -8175, 10, -4 }, { -13175, 10, -4 }, { -23175, 10, -4 }, { -13175, 10, -4 }, { 485, 10, -4 }, { 485, 10, -4 }, { -23175, 10, -4 }, { -31835, 10, -4 }, { -23175, 10, -4 }, { -7828, 10, -4 }, { 485, 10, -4 }, { 9145, 10, -4 }, { -28522, 10, -4 }, { -12967, 10, -4 }, { -23383, 10, -4 }, { 9145, 10, -4 }, { 17806, 10, -4 }, { 17806, 10, -4 }, { -14252, 10, -4 }, { -7349, 10, -4 }, { 3585, 10, -4 }, { 5855, 10, -4 }, { -2615, 10, -4 }, { -34935, 10, -4 }, { -37205, 10, -4 }, { -28735, 10, -4 }, { -29375, 10, -4 }, { -23175, 10, -4 }, { -16975, 10, -4 }, { -1629, 10, -4 }, { -4884, 10, -4 }, { 9145, 10, -4 }, { -34721, 10, -4 }, { -9846, 10, -4 }, { -26504, 10, -4 }, { 9145, 10, -4 }, { 23175, 10, -4 }, { 31835, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 6, 6, 7, 7, 9, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 8, 9, 12, 13, 14, 15, 16, 18, 19, 17, 17, 20, 20 } } } } } }, 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 { 343, 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 2 }, { 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 1 }, { 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 1 }, { 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 '00000371E07830000000000000000000000000000000000000003460 80000000000000914000001A00000800000E448098003206800006008002204200000208002020 000888000608880C262286311A827820A4C01108B80780C0F00FA0000000000800004000000000 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 "4-(2,2,4-trimethylchroman-4-yl)phenol" }, { 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 "4-(2,2,4-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol" }, { 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 "4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol" }, { 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 "4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol" }, { 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 "4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol" }, { 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 "4-(2,2,4-trimethylchroman-4-yl)phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15 -6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KXYDGGNWZUHESZ-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 { 45, 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 "268.146329876" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "268.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C" }, { 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 { 295, 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 "268.146329876" } }, count { heavy-atom 20, 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 } } }