PC-Compounds ::= { { id { id cid 442911 }, 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 }, element { o, 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, 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, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 35, 7, 43, 12, 44, 9, 14, 7, 8, 9, 10, 17, 27, 28, 11, 12, 16, 12, 14, 14, 15, 29, 30, 18, 19, 31, 20, 32, 33, 21, 34, 36, 37, 38, 39, 40, 41, 22, 42, 23, 24, 25, 26, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 9, 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 }, conformers { { x { { 49641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 59641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 69641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 6439, 10, -3 }, { 6439, 10, -3 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 80622, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48441, 10, -4 }, { 43441, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 69641, 10, -4 }, { 75841, 10, -4 }, { 69641, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 1384, 10, -3 }, { 5179, 10, -4 }, { -2482, 10, -3 }, { 5179, 10, -4 }, { -9821, 10, -4 }, { 5179, 10, -4 }, { 179, 10, -4 }, { 1384, 10, -3 }, { 179, 10, -4 }, { -9821, 10, -4 }, { -9821, 10, -4 }, { -1482, 10, -3 }, { -2482, 10, -3 }, { -1482, 10, -3 }, { -2982, 10, -3 }, { -1482, 10, -3 }, { 225, 10, -2 }, { -3982, 10, -3 }, { -2482, 10, -3 }, { -2482, 10, -3 }, { 3116, 10, -3 }, { -2982, 10, -3 }, { 3982, 10, -3 }, { 3116, 10, -3 }, { -3982, 10, -3 }, { -2482, 10, -3 }, { 9854, 10, -4 }, { 17825, 10, -4 }, { -23744, 10, -4 }, { -30647, 10, -4 }, { -2362, 10, -3 }, { -8994, 10, -4 }, { -15897, 10, -4 }, { 225, 10, -2 }, { 1384, 10, -3 }, { -3982, 10, -3 }, { -4602, 10, -3 }, { -3982, 10, -3 }, { -3019, 10, -3 }, { -2172, 10, -3 }, { -19451, 10, -4 }, { -2792, 10, -3 }, { 2079, 10, -4 }, { -2792, 10, -3 }, { 4292, 10, -3 }, { 4519, 10, -3 }, { 3672, 10, -3 }, { 2496, 10, -3 }, { 3116, 10, -3 }, { 3736, 10, -3 }, { -3982, 10, -3 }, { -4602, 10, -3 }, { -3982, 10, -3 }, { -19451, 10, -4 }, { -2172, 10, -3 }, { -3019, 10, -3 } }, style { annotation { wedge-up }, aid1 { 6 }, aid2 { 1 } } } } } }, 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 { 711, 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 5 }, { 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 7 }, { 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 '00000371E07838000000000000000000000000000000000000002000 00000000000000000000001A00000800000D448080000200000002008802A05200020000002020 0000080140004809041608010000500004E0000991038ACCE00E00000000000000000000000000 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 "(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methy lbut-2-enyl)cyclohexa-2,4-dien-1-one" }, { 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)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-met hyl-1-oxobutyl)-1-cyclohexa-2,4-dienone" }, { 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)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis( 3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one" }, { 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)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methy lbut-2-enyl)cyclohexa-2,4-dien-1-one" }, { 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)-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3,5, 6-tris(oxidanyl)cyclohexa-2,4-dien-1-one" }, { 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)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-e nyl)cyclohexa-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6) 20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VMSLCPKYRPDHLN-OAQYLSRUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 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 "362.20932405" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.5" }, { 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)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=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 "CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=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 { 948, 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 "362.20932405" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }