PC-Compounds ::= { { id { id cid 44148067 }, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 7, 15, 16, 67, 33, 98, 34, 99, 6, 7, 8, 47, 9, 11, 48, 13, 14, 10, 49, 50, 15, 16, 12, 51, 52, 12, 53, 18, 54, 55, 56, 57, 58, 59, 17, 20, 19, 60, 61, 62, 63, 20, 21, 64, 24, 65, 66, 23, 25, 31, 68, 27, 29, 69, 30, 70, 71, 26, 72, 73, 28, 74, 75, 28, 76, 35, 33, 34, 32, 77, 78, 36, 37, 42, 82, 83, 39, 40, 79, 80, 81, 84, 85, 86, 87, 88, 39, 40, 41, 89, 90, 43, 91, 92, 93, 94, 95, 44, 96, 97, 45, 100, 101, 46, 102, 103, 104, 105, 106 }, order { 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, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 7, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 9, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 23, top 25, bottom 31, below 68, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 22, top 27, bottom 29, below 69, 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, 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, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106 }, conformers { { x { { 75299, 10, -4 }, { 57815, 10, -4 }, { 64827, 10, -4 }, { 28999, 10, -4 }, { 8396, 10, -3 }, { 75299, 10, -4 }, { 8396, 10, -3 }, { 9306, 10, -3 }, { 66639, 10, -4 }, { 9314, 10, -3 }, { 75139, 10, -4 }, { 84119, 10, -4 }, { 8896, 10, -3 }, { 9396, 10, -3 }, { 66639, 10, -4 }, { 577, 10, -2 }, { 577, 10, -2 }, { 84081, 10, -4 }, { 48639, 10, -4 }, { 48639, 10, -4 }, { 39998, 10, -4 }, { 54979, 10, -4 }, { 46319, 10, -4 }, { 31319, 10, -4 }, { 54979, 10, -4 }, { 46319, 10, -4 }, { 37659, 10, -4 }, { 37659, 10, -4 }, { 46319, 10, -4 }, { 22678, 10, -4 }, { 64827, 10, -4 }, { 13998, 10, -4 }, { 54979, 10, -4 }, { 37659, 10, -4 }, { 28999, 10, -4 }, { 68248, 10, -4 }, { 71255, 10, -4 }, { 46319, 10, -4 }, { 54979, 10, -4 }, { 37659, 10, -4 }, { 46319, 10, -4 }, { 5357, 10, -4 }, { 37659, 10, -4 }, { 37659, 10, -4 }, { 28999, 10, -4 }, { 28999, 10, -4 }, { 91288, 10, -4 }, { 82628, 10, -4 }, { 95105, 10, -4 }, { 99176, 10, -4 }, { 9924, 10, -3 }, { 95275, 10, -4 }, { 69734, 10, -4 }, { 8359, 10, -3 }, { 9206, 10, -3 }, { 94329, 10, -4 }, { 9396, 10, -3 }, { 10016, 10, -3 }, { 9396, 10, -3 }, { 57771, 10, -4 }, { 90281, 10, -4 }, { 84057, 10, -4 }, { 77881, 10, -4 }, { 43282, 10, -4 }, { 36031, 10, -4 }, { 44002, 10, -4 }, { 52482, 10, -4 }, { 571, 10, -2 }, { 51688, 10, -4 }, { 35286, 10, -4 }, { 27315, 10, -4 }, { 61085, 10, -4 }, { 571, 10, -2 }, { 50304, 10, -4 }, { 42334, 10, -4 }, { 3229, 10, -3 }, { 18711, 10, -4 }, { 26681, 10, -4 }, { 32099, 10, -4 }, { 23629, 10, -4 }, { 25899, 10, -4 }, { 17965, 10, -4 }, { 9995, 10, -4 }, { 74074, 10, -4 }, { 70368, 10, -4 }, { 62422, 10, -4 }, { 69135, 10, -4 }, { 77361, 10, -4 }, { 60349, 10, -4 }, { 3229, 10, -3 }, { 4844, 10, -3 }, { 52425, 10, -4 }, { 2237, 10, -4 }, { 0, 10, 0 }, { 8478, 10, -4 }, { 35538, 10, -4 }, { 31553, 10, -4 }, { 66948, 10, -4 }, { 23629, 10, -4 }, { 39779, 10, -4 }, { 43765, 10, -4 }, { 26878, 10, -4 }, { 22893, 10, -4 }, { 22799, 10, -4 }, { 28999, 10, -4 }, { 35199, 10, -4 } }, y { { 130769, 10, -4 }, { 161115, 10, -4 }, { 59464, 10, -4 }, { 662, 10, -2 }, { 145769, 10, -4 }, { 150769, 10, -4 }, { 135769, 10, -4 }, { 150837, 10, -4 }, { 145769, 10, -4 }, { 161253, 10, -4 }, { 161184, 10, -4 }, { 166462, 10, -4 }, { 127109, 10, -4 }, { 135769, 10, -4 }, { 135769, 10, -4 }, { 151116, 10, -4 }, { 130422, 10, -4 }, { 176461, 10, -4 }, { 135561, 10, -4 }, { 145977, 10, -4 }, { 130527, 10, -4 }, { 812, 10, -2 }, { 762, 10, -2 }, { 135494, 10, -4 }, { 912, 10, -2 }, { 962, 10, -2 }, { 812, 10, -2 }, { 912, 10, -2 }, { 662, 10, -2 }, { 130461, 10, -4 }, { 82936, 10, -4 }, { 135427, 10, -4 }, { 612, 10, -2 }, { 612, 10, -2 }, { 962, 10, -2 }, { 92333, 10, -4 }, { 75276, 10, -4 }, { 462, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 130394, 10, -4 }, { 312, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 62, 10, -2 }, { 141462, 10, -4 }, { 155076, 10, -4 }, { 144984, 10, -4 }, { 151851, 10, -4 }, { 160145, 10, -4 }, { 167074, 10, -4 }, { 164222, 10, -4 }, { 124009, 10, -4 }, { 121739, 10, -4 }, { 130209, 10, -4 }, { 129569, 10, -4 }, { 135769, 10, -4 }, { 141969, 10, -4 }, { 124223, 10, -4 }, { 176485, 10, -4 }, { 182661, 10, -4 }, { 176438, 10, -4 }, { 149098, 10, -4 }, { 125763, 10, -4 }, { 125793, 10, -4 }, { 164277, 10, -4 }, { 75374, 10, -4 }, { 731, 10, -2 }, { 140259, 10, -4 }, { 140228, 10, -4 }, { 90123, 10, -4 }, { 97026, 10, -4 }, { 100949, 10, -4 }, { 100949, 10, -4 }, { 781, 10, -2 }, { 125696, 10, -4 }, { 125727, 10, -4 }, { 101569, 10, -4 }, { 993, 10, -2 }, { 90831, 10, -4 }, { 140192, 10, -4 }, { 140161, 10, -4 }, { 90213, 10, -4 }, { 9816, 10, -3 }, { 94454, 10, -4 }, { 6945, 10, -3 }, { 76353, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 135751, 10, -4 }, { 127273, 10, -4 }, { 125036, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 53637, 10, -4 }, { 631, 10, -2 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 9, 9, 15, 16, 17, 19, 22, 23, 29, 29, 33, 34, 38, 38 }, aid2 { 47, 48, 15, 16, 17, 20, 19, 20, 31, 29, 33, 34, 39, 40, 39, 40 } } } } } }, 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 { 853, 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 3 }, { 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 10 }, { 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 '00000371F07C38000000000000000000000000000000000000003460 81020000000000914000001A00000800000D448098003206800006008002204200000208002020 000088000608880C272286311A827820A5C01508B80780E0FC0EC0000108000800008000021000 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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob enzo[c]chromen-1-ol;2-[(6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-penty l-benzene-1,3-diol" }, { 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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob enzo[c][1]benzopyran-1-ol;2-[(6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-en yl]-5-pentylbenzene-1,3-diol" }, { 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 "(6aR,10aR)-6,6,9-trimethyl-3-p entyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(6R)-3 -methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol" }, { 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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob enzo[c]chromen-1-ol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pen tylbenzene-1,3-diol" }, { 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 "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrob enzo[c]chromen-1-ol;2-[(6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pe ntyl-benzene-1,3-diol" }, { 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 "(6aR,10aR)-3-amyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydroben zo[c]chromen-1-ol;5-amyl-2-[(6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]res orcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/2C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9- 10-17(16)21(3,4)23-19(20)13-15;1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4 )9-10-17(18)14(2)3/h11-13,16-17,22H,5-10H2,1-4H3;11-13,17-18,22-23H,2,5-10H2,1 ,3-4H3/t16-,17-;17-,18?/m10/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SSNHGLKFJISNTR-FWUPRJFYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "628.44916039" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C42H60O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "628.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O.CCCCCC1=CC(=C2C 3C=C(CCC3C(OC2=C1)(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 "CCCCCC1=CC(=C(C(=C1)O)C2C=C(CC[C@H]2C(=C)C)C)O.CCCCCC1=CC( =C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(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 { 699, 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 "628.44916039" } }, count { heavy-atom 46, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }