PC-Compounds ::= { { id { id cid 5282348 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 3, 9, 14, 57, 4, 5, 8, 6, 31, 32, 10, 33, 34, 7, 35, 36, 9, 11, 37, 38, 39, 12, 13, 40, 41, 14, 16, 15, 17, 18, 42, 15, 43, 44, 45, 46, 47, 48, 49, 19, 20, 21, 50, 51, 52, 53, 54, 22, 55, 56, 23, 58, 24, 26, 25, 59, 60, 27, 61, 62, 63, 64, 65, 28, 66, 29, 30, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 8, parity clockwise, type tetrahedral }, planar { left 13, ltop 10, lbottom 42, right 18, rtop 20, rbottom 19, parity opposite, type planar }, planar { left 22, ltop 21, lbottom 58, right 23, rtop 26, rbottom 24, parity opposite, type planar } }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 60682, 10, -4 }, { 25381, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 79343, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 74343, 10, -4 }, { 52022, 10, -4 }, { 84343, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 94343, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 43198, 10, -4 }, { 43198, 10, -4 }, { 99343, 10, -4 }, { 109343, 10, -4 }, { 94343, 10, -4 }, { 114343, 10, -4 }, { 124343, 10, -4 }, { 129343, 10, -4 }, { 139343, 10, -4 }, { 144343, 10, -4 }, { 124343, 10, -4 }, { 154343, 10, -4 }, { 159343, 10, -4 }, { 169343, 10, -4 }, { 154343, 10, -4 }, { 75449, 10, -4 }, { 71463, 10, -4 }, { 78266, 10, -4 }, { 85169, 10, -4 }, { 64668, 10, -4 }, { 56697, 10, -4 }, { 68973, 10, -4 }, { 77443, 10, -4 }, { 79712, 10, -4 }, { 85419, 10, -4 }, { 78517, 10, -4 }, { 97443, 10, -4 }, { 28665, 10, -4 }, { 49398, 10, -4 }, { 4327, 10, -3 }, { 36999, 10, -4 }, { 36999, 10, -4 }, { 4327, 10, -3 }, { 49398, 10, -4 }, { 108266, 10, -4 }, { 115169, 10, -4 }, { 99712, 10, -4 }, { 91243, 10, -4 }, { 88973, 10, -4 }, { 115419, 10, -4 }, { 108517, 10, -4 }, { 2, 10, 0 }, { 127443, 10, -4 }, { 138266, 10, -4 }, { 145169, 10, -4 }, { 145419, 10, -4 }, { 138517, 10, -4 }, { 129712, 10, -4 }, { 121243, 10, -4 }, { 118973, 10, -4 }, { 157443, 10, -4 }, { 169343, 10, -4 }, { 175543, 10, -4 }, { 169343, 10, -4 }, { 159712, 10, -4 }, { 151243, 10, -4 }, { 148973, 10, -4 } }, y { { -27638, 10, -4 }, { -7396, 10, -4 }, { -22638, 10, -4 }, { -12638, 10, -4 }, { -22638, 10, -4 }, { -7638, 10, -4 }, { -12638, 10, -4 }, { -31298, 10, -4 }, { -22638, 10, -4 }, { -13978, 10, -4 }, { -7291, 10, -4 }, { -27984, 10, -4 }, { -13978, 10, -4 }, { -1243, 10, -3 }, { -22846, 10, -4 }, { 2708, 10, -4 }, { -37984, 10, -4 }, { -5317, 10, -4 }, { -5317, 10, -4 }, { 3343, 10, -4 }, { 3343, 10, -4 }, { 3343, 10, -4 }, { 12003, 10, -4 }, { 12003, 10, -4 }, { 20663, 10, -4 }, { 20663, 10, -4 }, { 20663, 10, -4 }, { 29324, 10, -4 }, { 29324, 10, -4 }, { 37984, 10, -4 }, { -13714, 10, -4 }, { -6812, 10, -4 }, { -28744, 10, -4 }, { -24758, 10, -4 }, { -2888, 10, -4 }, { -2888, 10, -4 }, { -34398, 10, -4 }, { -36668, 10, -4 }, { -28198, 10, -4 }, { -7872, 10, -4 }, { -11857, 10, -4 }, { -19347, 10, -4 }, { -25967, 10, -4 }, { 2636, 10, -4 }, { 8908, 10, -4 }, { 278, 10, -3 }, { -38056, 10, -4 }, { -44183, 10, -4 }, { -37912, 10, -4 }, { -11423, 10, -4 }, { -7438, 10, -4 }, { 6443, 10, -4 }, { 8712, 10, -4 }, { 243, 10, -4 }, { 9449, 10, -4 }, { 5463, 10, -4 }, { -10476, 10, -4 }, { -2027, 10, -4 }, { 5897, 10, -4 }, { 9883, 10, -4 }, { 26769, 10, -4 }, { 22784, 10, -4 }, { 23763, 10, -4 }, { 26033, 10, -4 }, { 17563, 10, -4 }, { 15294, 10, -4 }, { 23124, 10, -4 }, { 29324, 10, -4 }, { 35524, 10, -4 }, { 41084, 10, -4 }, { 43353, 10, -4 }, { 34884, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 7, 7, 9, 11, 12, 14 }, aid2 { 8, 9, 11, 12, 14, 15, 15 } } } } } }, 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 { 625, 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 9 }, { 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 '00000371F07830000000000000000000000000000000000000003440 00000000000000910000001A00000800000C448098003206800006008002204200000208002020 000088000608880C262286311A827820A4C01108B807C0C0F00EC1000300001800008200060000 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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3, 7,11-trienyl]chroman-6-ol" }, { 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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3, 7,11-trienyl]-3,4-dihydro-2H-1-benzopyran-6-ol" }, { 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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,1 2-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol" }, { 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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3, 7,11-trienyl]-3,4-dihydrochromen-6-ol" }, { 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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3, 7,11-trienyl]-3,4-dihydrochromen-6-ol" }, { 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 "(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3, 7,11-trienyl]chroman-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10- 17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16 -18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FGYKUFVNYVMTAM-WAZJVIJMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 89, 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 "410.318480578" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H42O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.6" }, { 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(=C(C2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O" }, { 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(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C) C)C)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 { 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 "410.318480578" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }