PC-Compounds ::= { { id { id cid 86472 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 4, 14, 24, 33, 33, 5, 6, 12, 7, 35, 36, 10, 37, 38, 9, 39, 40, 9, 11, 18, 41, 42, 43, 13, 44, 45, 15, 46, 47, 48, 49, 50, 14, 20, 21, 16, 51, 52, 17, 53, 54, 19, 25, 55, 56, 57, 58, 22, 59, 60, 24, 27, 23, 28, 26, 61, 62, 24, 30, 63, 64, 65, 29, 66, 67, 68, 69, 70, 71, 72, 73, 31, 32, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 34, 84, 85, 86 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 19, bottom 25, below 55, parity clockwise, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 72241, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 91301, 10, -4 }, { 81301, 10, -4 }, { 96335, 10, -4 }, { 111368, 10, -4 }, { 106335, 10, -4 }, { 72241, 10, -4 }, { 121368, 10, -4 }, { 86268, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 126401, 10, -4 }, { 136401, 10, -4 }, { 141434, 10, -4 }, { 106401, 10, -4 }, { 151434, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 156468, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 136468, 10, -4 }, { 166468, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 171501, 10, -4 }, { 3732, 10, -3 }, { 181501, 10, -4 }, { 166534, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 90201, 10, -4 }, { 97119, 10, -4 }, { 8741, 10, -3 }, { 83392, 10, -4 }, { 97435, 10, -4 }, { 90517, 10, -4 }, { 105168, 10, -4 }, { 105234, 10, -4 }, { 112152, 10, -4 }, { 76177, 10, -4 }, { 68195, 10, -4 }, { 120268, 10, -4 }, { 127186, 10, -4 }, { 80887, 10, -4 }, { 89347, 10, -4 }, { 91649, 10, -4 }, { 127501, 10, -4 }, { 120583, 10, -4 }, { 135301, 10, -4 }, { 142219, 10, -4 }, { 144555, 10, -4 }, { 111783, 10, -4 }, { 103322, 10, -4 }, { 10102, 10, -3 }, { 150334, 10, -4 }, { 157252, 10, -4 }, { 157568, 10, -4 }, { 15065, 10, -3 }, { 141849, 10, -4 }, { 133389, 10, -4 }, { 131087, 10, -4 }, { 165367, 10, -4 }, { 172285, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 165301, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 181477, 10, -4 }, { 187701, 10, -4 }, { 181525, 10, -4 }, { 171916, 10, -4 }, { 163455, 10, -4 }, { 161153, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -27889, 10, -4 }, { -7543, 10, -4 }, { -22543, 10, -4 }, { -22751, 10, -4 }, { -2279, 10, -3 }, { -12335, 10, -4 }, { -14149, 10, -4 }, { -5546, 10, -4 }, { -14187, 10, -4 }, { -7196, 10, -4 }, { -5585, 10, -4 }, { -3143, 10, -3 }, { -12543, 10, -4 }, { -22543, 10, -4 }, { 3056, 10, -4 }, { 3018, 10, -4 }, { 11659, 10, -4 }, { 3133, 10, -4 }, { 1162, 10, -3 }, { -7543, 10, -4 }, { -27543, 10, -4 }, { 20261, 10, -4 }, { -22543, 10, -4 }, { -12543, 10, -4 }, { 20338, 10, -4 }, { 20222, 10, -4 }, { 2457, 10, -4 }, { -37543, 10, -4 }, { 28863, 10, -4 }, { -27543, 10, -4 }, { 28825, 10, -4 }, { 37543, 10, -4 }, { -12543, 10, -4 }, { -7543, 10, -4 }, { -28891, 10, -4 }, { -24932, 10, -4 }, { -13396, 10, -4 }, { -6498, 10, -4 }, { -8047, 10, -4 }, { -12006, 10, -4 }, { -5522, 10, -4 }, { -20289, 10, -4 }, { -1633, 10, -3 }, { -2406, 10, -4 }, { -2498, 10, -4 }, { -11686, 10, -4 }, { -7728, 10, -4 }, { -3451, 10, -3 }, { -36812, 10, -4 }, { -28351, 10, -4 }, { 9158, 10, -4 }, { 5199, 10, -4 }, { -3084, 10, -4 }, { 875, 10, -4 }, { 17016, 10, -4 }, { 6213, 10, -4 }, { 8515, 10, -4 }, { 54, 10, -4 }, { 5518, 10, -4 }, { 9477, 10, -4 }, { 26362, 10, -4 }, { 22404, 10, -4 }, { 23417, 10, -4 }, { 25719, 10, -4 }, { 17259, 10, -4 }, { 14121, 10, -4 }, { 18079, 10, -4 }, { 2457, 10, -4 }, { 8657, 10, -4 }, { 2457, 10, -4 }, { -37543, 10, -4 }, { -43743, 10, -4 }, { -37543, 10, -4 }, { 28887, 10, -4 }, { -22173, 10, -4 }, { -30643, 10, -4 }, { -32912, 10, -4 }, { 22625, 10, -4 }, { 28801, 10, -4 }, { 35025, 10, -4 }, { 40622, 10, -4 }, { 42924, 10, -4 }, { 34464, 10, -4 }, { -2173, 10, -4 }, { -4443, 10, -4 }, { -12912, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic }, aid1 { 4, 8, 13, 13, 14, 17, 20, 21, 23 }, aid2 { 12, 18, 14, 20, 21, 25, 24, 23, 24 } } } } } }, 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 { 602, 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 3 }, { 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 0 }, { 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 14 }, { 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 00000000000000910000001A00000000000D44809800020E80000400880200D008000208002020 000088000408880C262284301A823A20A4C01108A807C0C0F00EC1000300001800008200060000 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)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltride cyl]chroman-6-yl] acetate" }, { 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 "acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H -1-benzopyran-6-yl] ester" }, { 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)-2,5,7,8-tetramethyl-2-[(4R,8R)- 4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate" }, { 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)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltride cyl]-3,4-dihydrochromen-6-yl] acetate" }, { 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)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltride cyl]-3,4-dihydrochromen-6-yl] ethanoate" }, { 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 "acetic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-1 2-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1- 9H3/t22-,23-,31-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZAKOWWREFLAJOT-CEFNRUSXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 108, 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 "472.39164552" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H52O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C )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=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C) C)C)OC(=O)C)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 { 355, 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 "472.39164552" } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }