PC-Compounds ::= { { id { id cid 51066491 }, 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, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 15, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 12, below 35, 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, 57, 58, 59, 60, 61 }, conformers { { x { { 80319, 10, -4 }, { 4795, 10, -3 }, { 90465, 10, -4 }, { 108722, 10, -4 }, { 2, 10, 0 }, { 118879, 10, -4 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 4751, 10, -3 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 89229, 10, -4 }, { 65431, 10, -4 }, { 73931, 10, -4 }, { 4743, 10, -3 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 47587, 10, -4 }, { 91493, 10, -4 }, { 28763, 10, -4 }, { 38076, 10, -4 }, { 2868, 10, -3 }, { 100622, 10, -4 }, { 117851, 10, -4 }, { 125951, 10, -4 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 63972, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 5661, 10, -3 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 84476, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 4795, 10, -3 }, { 381, 10, -2 }, { 97146, 10, -4 }, { 105074, 10, -4 }, { 129586, 10, -4 }, { 130973, 10, -4 }, { 122315, 10, -4 } }, y { { 18625, 10, -4 }, { 11062, 10, -4 }, { 2492, 10, -3 }, { 16754, 10, -4 }, { -24462, 10, -4 }, { 2723, 10, -4 }, { 6062, 10, -4 }, { -3938, 10, -4 }, { -8938, 10, -4 }, { -3938, 10, -4 }, { 9109, 10, -4 }, { 11062, 10, -4 }, { -9007, 10, -4 }, { 6062, 10, -4 }, { -6986, 10, -4 }, { 1062, 10, -4 }, { -19353, 10, -4 }, { 16062, 10, -4 }, { -19423, 10, -4 }, { -24631, 10, -4 }, { -3366, 10, -4 }, { 993, 10, -4 }, { 14973, 10, -4 }, { -8645, 10, -4 }, { -2492, 10, -3 }, { -19495, 10, -4 }, { 1089, 10, -3 }, { 1267, 10, -3 }, { 18534, 10, -4 }, { -1239, 10, -3 }, { -13131, 10, -4 }, { 312, 10, -4 }, { 15811, 10, -4 }, { 15811, 10, -4 }, { 12262, 10, -4 }, { -12655, 10, -4 }, { -10078, 10, -4 }, { -3086, 10, -4 }, { 5209, 10, -4 }, { -25157, 10, -4 }, { -18198, 10, -4 }, { 16062, 10, -4 }, { 22262, 10, -4 }, { 16062, 10, -4 }, { -2939, 10, -3 }, { -2936, 10, -3 }, { 1301, 10, -4 }, { 1455, 10, -4 }, { 945, 10, -4 }, { 7193, 10, -4 }, { 1041, 10, -4 }, { 23225, 10, -4 }, { -2792, 10, -4 }, { -9659, 10, -4 }, { 17262, 10, -4 }, { -3112, 10, -3 }, { 5756, 10, -4 }, { 6575, 10, -4 }, { 13512, 10, -4 }, { 2217, 10, -3 }, { 23556, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wavy, wedge-up, wedge-down }, aid1 { 7, 8, 9, 10, 11, 13, 14 }, aid2 { 18, 30, 31, 32, 1, 22, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 786, 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 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 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 "2021.05.07" }, value binary '00000371F07838000000000000000000000000000001800000003060 80000000000060C00000001A00000800000F54A080020208000006008802A0D208020000002000 00000801400048001012000104024000058000080103C8CCF0CF8000000000000000C000060000 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 "[2-[(8S,9S,10R,11R,13S,14S)-11,17-dihydroxy-10,13-dimethyl -3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2 -oxo-ethyl] acetate" }, { 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 "acetic acid [2-[(8S,9S,10R,11R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11 ,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester" }, { 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 "[2-[(8S,9S,10R,11R,13S, 14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-deca hydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate" }, { 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 "[2-[(8S,9S,10R,11R,13S,14S)-11,17-dihydroxy-10,13-dimethyl -3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2 -oxoethyl] acetate" }, { 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 "[2-[(8S,9S,10R,11R,13S,14S)-10,13-dimethyl-11,17-bis(oxida nyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenan thren-17-yl]-2-oxidanylidene-ethyl] ethanoate" }, { 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 "acetic acid [2-[(8S,9S,10R,11R,13S,14S)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,1 1,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester" }, { 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/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4 -14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11- 12H2,1-3H3/t16-,17-,18+,20+,21-,22-,23?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ALEXXDVDDISNDU-CKDSEJNYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)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 "CC(=O)OCC(=O)C1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC (=O)CC[C@]34C)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 { 101, 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 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }