PC-Compounds ::= { { id { id cid 5282181 }, 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 }, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 10, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 28, bottom 22, below 66, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 28, bottom 23, below 67, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 51, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 23, rbottom 22, 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, 73 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 60531, 10, -4 }, { 45981, 10, -4 }, { 80102, 10, -4 }, { 89887, 10, -4 }, { 3732, 10, -3 }, { 92993, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 102778, 10, -4 }, { 86315, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 725, 10, -2 }, { 5554, 10, -3 }, { 74548, 10, -4 }, { 74548, 10, -4 }, { 61593, 10, -4 }, { 69477, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 61143, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 65146, 10, -4 }, { 56391, 10, -4 }, { 55917, 10, -4 }, { 5135, 10, -3 }, { 79896, 10, -4 }, { 73963, 10, -4 }, { 90092, 10, -4 }, { 96025, 10, -4 }, { 31951, 10, -4 }, { 94919, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 104057, 10, -4 }, { 108845, 10, -4 }, { 1015, 10, -2 }, { 90929, 10, -4 }, { 82174, 10, -4 }, { 817, 10, -2 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 } }, y { { -48465, 10, -4 }, { -48465, 10, -4 }, { 11535, 10, -4 }, { 14582, 10, -4 }, { 1535, 10, -4 }, { 6535, 10, -4 }, { -1512, 10, -4 }, { 16535, 10, -4 }, { 24087, 10, -4 }, { -3465, 10, -4 }, { 21535, 10, -4 }, { 11535, 10, -4 }, { 1535, 10, -4 }, { 2615, 10, -3 }, { 3153, 10, -3 }, { -13465, 10, -4 }, { 35655, 10, -4 }, { 37717, 10, -4 }, { -18465, 10, -4 }, { 47222, 10, -4 }, { -28465, 10, -4 }, { -33465, 10, -4 }, { -33465, 10, -4 }, { 49284, 10, -4 }, { 54665, 10, -4 }, { -43465, 10, -4 }, { -43465, 10, -4 }, { -48465, 10, -4 }, { -28465, 10, -4 }, { 15901, 10, -4 }, { -6917, 10, -4 }, { 2388, 10, -4 }, { 10682, 10, -4 }, { -7182, 10, -4 }, { -4605, 10, -4 }, { 21284, 10, -4 }, { 21284, 10, -4 }, { 22809, 10, -4 }, { 21535, 10, -4 }, { 27735, 10, -4 }, { 21535, 10, -4 }, { 17361, 10, -4 }, { 10458, 10, -4 }, { 2611, 10, -4 }, { -4291, 10, -4 }, { 19953, 10, -4 }, { 25276, 10, -4 }, { 35671, 10, -4 }, { 36145, 10, -4 }, { 2739, 10, -3 }, { -16565, 10, -4 }, { 41851, 10, -4 }, { 36528, 10, -4 }, { 3152, 10, -3 }, { 36843, 10, -4 }, { -15365, 10, -4 }, { 53115, 10, -4 }, { -27639, 10, -4 }, { -34542, 10, -4 }, { 43218, 10, -4 }, { 50563, 10, -4 }, { 55351, 10, -4 }, { 58806, 10, -4 }, { 5928, 10, -3 }, { 50524, 10, -4 }, { -49665, 10, -4 }, { -49665, 10, -4 }, { -53215, 10, -4 }, { -53215, 10, -4 }, { -31565, 10, -4 }, { -22265, 10, -4 }, { -54665, 10, -4 }, { -54665, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up }, aid1 { 3, 4, 5, 9, 26, 27 }, aid2 { 11, 30, 31, 15, 1, 2 } } } } } }, 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 { 643, 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 2 }, { 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 6 }, { 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 '00000371F07830000000000000000000000000000001800000003060 00000000000060000000001A00000800000F14A080020200000002008002204200000000002000 0000080000000808140200010000400005C00008900380E0C40F80000000000000000000001000 200001000008000000'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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhex yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylen e-cyclohexane-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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-met hylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methyl enecyclohexane-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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-meth ylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylid ene]-4-methylidenecyclohexane-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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-met hylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methyl idenecyclohexane-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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-met hylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methyl idene-cyclohexane-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 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhex yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylen e-cyclohexane-1,3-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-1 5-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6- 10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OFHCOWSQAMBJIW-AVJTYSNKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 68, 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 "400.334130642" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H44O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "400.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)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 "C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@ H](C[C@@H](C3=C)O)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 { 405, 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 "400.334130642" } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }