PC-Compounds ::= { { id { id cid 274159 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 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, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 5, 57, 23, 61, 25, 27, 27, 6, 8, 15, 7, 14, 28, 9, 11, 29, 12, 13, 19, 10, 18, 21, 16, 20, 30, 12, 31, 32, 33, 34, 17, 24, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 22, 44, 45, 46, 47, 48, 23, 49, 50, 51, 52, 53, 23, 54, 55, 56, 25, 26, 58, 59, 27, 60 }, order { 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, 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 5, above 1, top 6, bottom 8, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 18, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 20, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 8, top 17, bottom 24, below 35, parity any, type tetrahedral }, tetrahedral { center 23, above 2, top 20, bottom 22, below 56, 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 }, { 25357, 10, -4 }, { 91885, 10, -4 }, { 109491, 10, -4 }, { 79288, 10, -4 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 79288, 10, -4 }, { 52868, 10, -4 }, { 52787, 10, -4 }, { 61968, 10, -4 }, { 70628, 10, -4 }, { 8875, 10, -3 }, { 70789, 10, -4 }, { 8875, 10, -3 }, { 61808, 10, -4 }, { 94586, 10, -4 }, { 43599, 10, -4 }, { 79288, 10, -4 }, { 43433, 10, -4 }, { 52945, 10, -4 }, { 3412, 10, -3 }, { 34037, 10, -4 }, { 91857, 10, -4 }, { 85993, 10, -4 }, { 101373, 10, -4 }, { 10139, 10, -3 }, { 76021, 10, -4 }, { 67337, 10, -4 }, { 52811, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 94875, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 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 }, { 59145, 10, -4 }, { 52993, 10, -4 }, { 46745, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 28686, 10, -4 }, { 84658, 10, -4 }, { 81393, 10, -4 }, { 81378, 10, -4 }, { 106383, 10, -4 }, { 2, 10, 0 } }, y { { -20254, 10, -4 }, { -30778, 10, -4 }, { 28479, 10, -4 }, { 31236, 10, -4 }, { -10254, 10, -4 }, { -15254, 10, -4 }, { -10254, 10, -4 }, { -254, 10, -4 }, { -15323, 10, -4 }, { -25739, 10, -4 }, { -254, 10, -4 }, { 4746, 10, -4 }, { 2793, 10, -4 }, { -25669, 10, -4 }, { -13302, 10, -4 }, { -30947, 10, -4 }, { -5254, 10, -4 }, { -9682, 10, -4 }, { 9746, 10, -4 }, { -31236, 10, -4 }, { -5323, 10, -4 }, { -14961, 10, -4 }, { -25811, 10, -4 }, { 12298, 10, -4 }, { 20399, 10, -4 }, { 15372, 10, -4 }, { 25372, 10, -4 }, { -18313, 10, -4 }, { -7154, 10, -4 }, { -31939, 10, -4 }, { 5572, 10, -4 }, { -1331, 10, -4 }, { 9495, 10, -4 }, { 9495, 10, -4 }, { 3755, 10, -4 }, { -31473, 10, -4 }, { -24514, 10, -4 }, { -18971, 10, -4 }, { -16394, 10, -4 }, { -35706, 10, -4 }, { -35676, 10, -4 }, { -9401, 10, -4 }, { -1107, 10, -4 }, { -5015, 10, -4 }, { -4861, 10, -4 }, { 9746, 10, -4 }, { 15946, 10, -4 }, { 9746, 10, -4 }, { -35996, 10, -4 }, { -35965, 10, -4 }, { -5371, 10, -4 }, { 877, 10, -4 }, { -5275, 10, -4 }, { -9108, 10, -4 }, { -15975, 10, -4 }, { -2268, 10, -3 }, { -23354, 10, -4 }, { 24555, 10, -4 }, { 16258, 10, -4 }, { 11719, 10, -4 }, { -27657, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 5, 6, 7, 8, 9, 10, 13, 23 }, aid2 { 1, 14, 11, 19, 21, 16, 24, 2 } } } } } }, 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 { 686, 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 4 }, { 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 2 }, { 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 1 }, { 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 C0000000000060C00000001A00000800000F54A08002020800000600880220D208000000002000 0000080000004800140200210002500004800008210380E0FC0F8000000000000000C000060000 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-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,1 5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one" }, { 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-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,1 5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one" }, { 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-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,1 5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one" }, { 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-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,1 5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one" }, { 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 "3-[10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11, 12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one" }, { 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-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,1 5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6- 9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XZTUSOXSLKTKJQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "374.24570956" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H34O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)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 "2021.05.07" }, value fval { 668, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.24570956" } }, count { heavy-atom 27, 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 } } }