PC-Compounds ::= { { id { id cid 130796 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23 }, aid2 { 9, 12, 12, 18, 13, 46, 15, 47, 16, 48, 21, 49, 23, 10, 14, 19, 20, 10, 11, 24, 25, 26, 17, 27, 28, 13, 29, 15, 30, 17, 23, 16, 31, 18, 32, 22, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 2, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 21, below 33, 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 }, conformers { { x { { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 82331, 10, -4 }, { 87331, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 7404, 10, -3 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 6538, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 877, 10, -2 }, { 85431, 10, -4 }, { 76962, 10, -4 }, { 87331, 10, -4 }, { 93531, 10, -4 }, { 87331, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 5445, 10, -3 }, { 45981, 10, -4 }, { 4825, 10, -3 }, { 7404, 10, -3 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 } }, y { { -595, 10, -3 }, { -595, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -2595, 10, -3 }, { -1095, 10, -3 }, { 3905, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { -2595, 10, -3 }, { -2095, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 2771, 10, -3 }, { 1905, 10, -3 }, { -595, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { 95, 10, -3 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 10127, 10, -4 }, { 3224, 10, -4 }, { -1405, 10, -3 }, { -2715, 10, -3 }, { -2905, 10, -3 }, { -2715, 10, -3 }, { -475, 10, -3 }, { 2461, 10, -3 }, { 3308, 10, -3 }, { 3081, 10, -3 }, { 1285, 10, -3 }, { 1905, 10, -3 }, { 2525, 10, -3 }, { -1201, 10, -4 }, { -1201, 10, -4 }, { 29419, 10, -4 }, { 2715, 10, -3 }, { 18681, 10, -4 }, { 3715, 10, -3 }, { -3215, 10, -3 }, { -3905, 10, -3 }, { -3215, 10, -3 }, { -785, 10, -3 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 9, 12, 13, 15, 16, 18 }, aid2 { 1, 1, 3, 4, 5, 21 } } } } } }, 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 { 473, 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 7 }, { 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 4 }, { 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 4 }, { 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 '00000371E07838000000000000000000000000000000000000002440 00000000000000000000001A00000800000E14B080030208000006008802085080000000002000 0000080100004811101200000022400005C0000F0103C8ECCCCF00000000000000000000000000 000000000000000000'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 "(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde" }, { 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 "(4R)-2,6,6-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy -6-(hydroxymethyl)-2-oxanyl]oxy]-1-cyclohexenecarboxaldehyde" }, { 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 "(4R)-2,6,6-trimethyl-4-[(2R,3R,4S< /I>,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycycloh exene-1-carbaldehyde" }, { 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 "(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde" }, { 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 "(4R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxid anyl)oxan-2-yl]oxy-2,6,6-trimethyl-cyclohexene-1-carbaldehyde" }, { 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 "(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-methylol-tetrahydropyran-2-yl]oxy-cyclohexene-1-carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21) 13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-, 15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMHJCSAICLADIN-WYWSWGBSSA-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, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.16785316" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H26O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.37" }, { 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(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(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=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO) O)O)O)(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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.16785316" } }, count { heavy-atom 23, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }