PC-Compounds ::= { { id { id cid 5303 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 7, 55, 12, 57, 24, 61, 25, 27, 29, 29, 8, 9, 16, 10, 17, 30, 13, 14, 21, 11, 15, 31, 12, 20, 25, 18, 22, 19, 26, 32, 15, 33, 34, 35, 36, 19, 37, 38, 18, 39, 40, 41, 42, 43, 44, 23, 45, 46, 47, 48, 49, 24, 50, 51, 24, 52, 53, 54, 56, 27, 28, 58, 59, 29, 60 }, order { single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 17, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 13, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 20, below 25, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 18, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 9, top 19, bottom 26, below 32, parity any, type tetrahedral }, tetrahedral { center 24, above 3, top 22, bottom 23, below 54, 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 }, conformers { { x { { 79288, 10, -4 }, { 5271, 10, -3 }, { 25357, 10, -4 }, { 39686, 10, -4 }, { 91885, 10, -4 }, { 109491, 10, -4 }, { 79288, 10, -4 }, { 70628, 10, -4 }, { 79288, 10, -4 }, { 61968, 10, -4 }, { 52868, 10, -4 }, { 52787, 10, -4 }, { 8875, 10, -3 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 8875, 10, -3 }, { 70789, 10, -4 }, { 61808, 10, -4 }, { 94586, 10, -4 }, { 43599, 10, -4 }, { 79288, 10, -4 }, { 43433, 10, -4 }, { 3412, 10, -3 }, { 34037, 10, -4 }, { 4952, 10, -3 }, { 91857, 10, -4 }, { 85993, 10, -4 }, { 101373, 10, -4 }, { 10139, 10, -3 }, { 76021, 10, -4 }, { 67337, 10, -4 }, { 94875, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 57835, 10, -4 }, { 65818, 10, -4 }, { 99195, 10, -4 }, { 99195, 10, -4 }, { 47681, 10, -4 }, { 397, 10, -2 }, { 85488, 10, -4 }, { 79288, 10, -4 }, { 73088, 10, -4 }, { 3946, 10, -3 }, { 47443, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 34025, 10, -4 }, { 84658, 10, -4 }, { 53542, 10, -4 }, { 47317, 10, -4 }, { 81393, 10, -4 }, { 81378, 10, -4 }, { 106383, 10, -4 }, { 2, 10, 0 } }, y { { -16474, 10, -4 }, { -31958, 10, -4 }, { -26997, 10, -4 }, { -307, 10, -4 }, { 32259, 10, -4 }, { 35016, 10, -4 }, { -6474, 10, -4 }, { -11474, 10, -4 }, { 3526, 10, -4 }, { -6474, 10, -4 }, { -11542, 10, -4 }, { -21958, 10, -4 }, { 6574, 10, -4 }, { 8526, 10, -4 }, { 3526, 10, -4 }, { -9521, 10, -4 }, { -21889, 10, -4 }, { -27166, 10, -4 }, { -1474, 10, -4 }, { -5901, 10, -4 }, { 13526, 10, -4 }, { -27455, 10, -4 }, { -11181, 10, -4 }, { -2203, 10, -3 }, { -2119, 10, -4 }, { 16079, 10, -4 }, { 24179, 10, -4 }, { 19152, 10, -4 }, { 29152, 10, -4 }, { -14532, 10, -4 }, { -3374, 10, -4 }, { 7536, 10, -4 }, { 13276, 10, -4 }, { 13276, 10, -4 }, { 9352, 10, -4 }, { 245, 10, -3 }, { -1519, 10, -3 }, { -12613, 10, -4 }, { -27693, 10, -4 }, { -20734, 10, -4 }, { -31926, 10, -4 }, { -31895, 10, -4 }, { -5621, 10, -4 }, { 2674, 10, -4 }, { -1235, 10, -4 }, { -1081, 10, -4 }, { 13526, 10, -4 }, { 19726, 10, -4 }, { 13526, 10, -4 }, { -32215, 10, -4 }, { -32184, 10, -4 }, { -5328, 10, -4 }, { -12195, 10, -4 }, { -2823, 10, -3 }, { -19574, 10, -4 }, { 2599, 10, -4 }, { -35016, 10, -4 }, { 28336, 10, -4 }, { 20038, 10, -4 }, { 155, 10, -2 }, { -23876, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 7, 8, 9, 10, 11, 12, 13, 24 }, aid2 { 1, 17, 21, 15, 25, 2, 26, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 777, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371F07838000000000000000000000000000001820000003060 C0000000000060C00000001A00000800000F54A08002020800000600880228D288000000002000 0000080100004800141600210002500005A00008210388ECFCCF8000000000000000C000061000 30000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4 ,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehy de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4 ,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxalde hyde" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl )-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene -10-carbaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4 ,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehy de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "13-methyl-3,5,14-tris(oxidanyl)-17-(5-oxidanylidene-2H-fur an-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene -10-carbaldehyde" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3, 4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldeh yde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-2 1(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2 -9,11-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ODJLBQGVINUMMR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 6, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.21988874" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.21988874" } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }