PC-Compounds ::= { { id { id cid 71289868 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 8, 39, 12, 13, 14, 20, 15, 54, 16, 7, 9, 10, 11, 8, 25, 26, 12, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 40, 41, 42, 43, 16, 18, 19, 17, 21, 22, 44, 45, 46, 47, 48, 49, 23, 24, 23, 50, 24, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 12, below 27, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 66962, 10, -4 }, { 76962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 3732, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 23291, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 72331, 10, -4 }, { 63862, 10, -4 }, { 61592, 10, -4 }, { 71592, 10, -4 }, { 80062, 10, -4 }, { 82331, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 80622, 10, -4 } }, y { { -2877, 10, -3 }, { -1877, 10, -3 }, { 123, 10, -3 }, { 5123, 10, -3 }, { 4623, 10, -3 }, { -4877, 10, -3 }, { -4377, 10, -3 }, { -3377, 10, -3 }, { -5377, 10, -3 }, { -5743, 10, -3 }, { -4011, 10, -3 }, { -2877, 10, -3 }, { -1377, 10, -3 }, { -377, 10, -3 }, { 4623, 10, -3 }, { 4123, 10, -3 }, { 3123, 10, -3 }, { 5489, 10, -3 }, { 3757, 10, -3 }, { 1123, 10, -3 }, { 2623, 10, -3 }, { 2623, 10, -3 }, { 1623, 10, -3 }, { 1623, 10, -3 }, { -49596, 10, -4 }, { -42693, 10, -4 }, { -2757, 10, -3 }, { -484, 10, -2 }, { -5687, 10, -3 }, { -59139, 10, -4 }, { -6053, 10, -3 }, { -628, 10, -2 }, { -5433, 10, -3 }, { -3701, 10, -3 }, { -3474, 10, -3 }, { -4321, 10, -3 }, { -34596, 10, -4 }, { -27693, 10, -4 }, { -3187, 10, -3 }, { -19596, 10, -4 }, { -12693, 10, -4 }, { 2056, 10, -4 }, { -4846, 10, -4 }, { 5799, 10, -3 }, { 6026, 10, -3 }, { 5179, 10, -3 }, { 3447, 10, -3 }, { 322, 10, -2 }, { 4067, 10, -3 }, { 2933, 10, -3 }, { 2933, 10, -3 }, { 1313, 10, -3 }, { 1313, 10, -3 }, { 5743, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 17, 17, 20, 20, 21, 22 }, aid2 { 1, 21, 22, 23, 24, 23, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 378, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000E54A098023206800006008802A05200020208002420 000888014608C80D363284351A827920A4C0110BA98788CCE0CF20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethyl-pentoxy)ethoxy]p henyl]-2-methyl-propan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]ph enyl]-2-methyl-1-propanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]ph enyl]-2-methylpropan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]ph enyl]-2-methylpropan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[2-(4,4-dimethyl-2-oxidanyl-pentoxy)ethoxy]phenyl]-2- methyl-2-oxidanyl-propan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethyl-pentoxy)ethoxy]p henyl]-2-methyl-propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H30O5/c1-18(2,3)12-15(20)13-23-10-11-24-16-8-6 -14(7-9-16)17(21)19(4,5)22/h6-9,15,20,22H,10-13H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WXUGYLDTQJZWLE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "338.20932405" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H30O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)CC(COCCOC1=CC=C(C=C1)C(=O)C(C)(C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)CC(COCCOC1=CC=C(C=C1)C(=O)C(C)(C)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.20932405" } }, count { heavy-atom 24, 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 } } }