PC-Compounds ::= { { id { id cid 6434253 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30 }, aid2 { 19, 57, 21, 67, 27, 74, 5, 6, 9, 12, 7, 10, 31, 8, 11, 32, 8, 33, 34, 35, 36, 13, 37, 38, 15, 16, 39, 14, 17, 40, 41, 42, 14, 43, 44, 45, 46, 18, 47, 48, 49, 50, 51, 20, 52, 19, 53, 54, 21, 55, 22, 56, 23, 24, 25, 26, 58, 59, 60, 61, 62, 63, 27, 64, 65, 28, 30, 29, 66, 29, 68, 69, 70, 71, 72, 73 }, 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, 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, single, 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 4, above 5, top 9, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 15, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 18, bottom 21, below 55, parity any, type tetrahedral }, tetrahedral { center 27, above 3, top 29, bottom 25, below 66, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 6, lbottom 14, right 17, rtop 52, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 17, lbottom 56, right 22, rtop 26, rbottom 25, 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, 74 }, conformers { { x { { 96565, 10, -4 }, { 961, 10, -2 }, { 2, 10, 0 }, { 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 }, { 102498, 10, -4 }, { 83488, 10, -4 }, { 2866, 10, -3 }, { 45981, 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 }, { 8796, 10, -3 }, { 31951, 10, -4 }, { 102632, 10, -4 }, { 100572, 10, -4 }, { 108392, 10, -4 }, { 104425, 10, -4 }, { 85414, 10, -4 }, { 77595, 10, -4 }, { 81562, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2866, 10, -3 }, { 102167, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 } }, y { { 28604, 10, -4 }, { 55057, 10, -4 }, { -50136, 10, -4 }, { 9864, 10, -4 }, { 12912, 10, -4 }, { -136, 10, -4 }, { 4864, 10, -4 }, { -3183, 10, -4 }, { 14864, 10, -4 }, { 22417, 10, -4 }, { -5136, 10, -4 }, { 19864, 10, -4 }, { 9864, 10, -4 }, { -136, 10, -4 }, { 24479, 10, -4 }, { 2986, 10, -3 }, { -15136, 10, -4 }, { 33984, 10, -4 }, { 36047, 10, -4 }, { -20136, 10, -4 }, { 45552, 10, -4 }, { -30136, 10, -4 }, { 42445, 10, -4 }, { 48658, 10, -4 }, { -35136, 10, -4 }, { -35136, 10, -4 }, { -45136, 10, -4 }, { -45136, 10, -4 }, { -50136, 10, -4 }, { -30136, 10, -4 }, { 14231, 10, -4 }, { -8588, 10, -4 }, { 717, 10, -4 }, { 9012, 10, -4 }, { -8852, 10, -4 }, { -6275, 10, -4 }, { 19614, 10, -4 }, { 19614, 10, -4 }, { 21138, 10, -4 }, { 19864, 10, -4 }, { 26064, 10, -4 }, { 19864, 10, -4 }, { 15691, 10, -4 }, { 8788, 10, -4 }, { 941, 10, -4 }, { -5962, 10, -4 }, { 18283, 10, -4 }, { 23606, 10, -4 }, { 34001, 10, -4 }, { 34475, 10, -4 }, { 25719, 10, -4 }, { -18236, 10, -4 }, { 40181, 10, -4 }, { 34858, 10, -4 }, { 30153, 10, -4 }, { -17036, 10, -4 }, { 29882, 10, -4 }, { 36552, 10, -4 }, { 40519, 10, -4 }, { 48338, 10, -4 }, { 54552, 10, -4 }, { 50584, 10, -4 }, { 42765, 10, -4 }, { -29309, 10, -4 }, { -36212, 10, -4 }, { -51335, 10, -4 }, { 56335, 10, -4 }, { -50962, 10, -4 }, { -44059, 10, -4 }, { -54885, 10, -4 }, { -54885, 10, -4 }, { -33236, 10, -4 }, { -23936, 10, -4 }, { -56335, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, wedge-down, wavy, wedge-down }, aid1 { 4, 5, 6, 10, 19, 27 }, aid2 { 12, 31, 32, 16, 1, 3 } } } } } }, 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 { 688, 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 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 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 00000000000060000000001A00000800000F54A080020200000002008002204200000000002000 0000080000000809100200010000400004C00009800380C0F00F80000000000000000000000000 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 "(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methyl ene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl ]-2-methyl-heptane-2,3-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 "(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methyl enecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl] -2-methylheptane-2,3-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 "(6R)-6-[(1R,3aS,4E,7 aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexyl idene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-ind en-1-yl]-2-methylheptane-2,3-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 "(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methyl idenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-y l]-2-methylheptane-2,3-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 "(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5S)-2-methyl idene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1 -yl]-2-methyl-heptane-2,3-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 "(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methyl ene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl ]-2-methyl-heptane-2,3-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/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-1 6-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6- 9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,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 "FCKJYANJHNLEEP-SRLFHJKTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.32904526" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H44O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)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](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/ 3\C[C@H](CCC3=C)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 { 607, 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 "416.32904526" } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }