PC-Compounds ::= { { id { id cid 24779611 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 23, 23, 23 }, aid2 { 21, 22, 4, 5, 12, 24, 6, 13, 25, 7, 8, 26, 10, 11, 17, 9, 16, 18, 10, 27, 28, 14, 19, 29, 30, 31, 15, 21, 32, 14, 33, 34, 15, 35, 36, 37, 38, 39, 40, 20, 41, 42, 43, 44, 45, 46, 47, 48, 22, 49, 50, 22, 51, 52, 23, 53, 54, 55 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 11, bottom 10, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 16, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 14, bottom 19, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 21, bottom 15, below 32, parity counterclockwise, 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 }, conformers { { x { { 79821, 10, -4 }, { 2, 10, 0 }, { 65271, 10, -4 }, { 73931, 10, -4 }, { 5661, 10, -3 }, { 73931, 10, -4 }, { 4751, 10, -3 }, { 5661, 10, -3 }, { 4743, 10, -3 }, { 65271, 10, -4 }, { 83393, 10, -4 }, { 65431, 10, -4 }, { 83393, 10, -4 }, { 56451, 10, -4 }, { 89229, 10, -4 }, { 38242, 10, -4 }, { 73931, 10, -4 }, { 47587, 10, -4 }, { 38076, 10, -4 }, { 28763, 10, -4 }, { 865, 10, -2 }, { 2868, 10, -3 }, { 96285, 10, -4 }, { 70664, 10, -4 }, { 74587, 10, -4 }, { 6198, 10, -3 }, { 5449, 10, -3 }, { 50504, 10, -4 }, { 47463, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 79018, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 34103, 10, -4 }, { 42085, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 97563, 10, -4 }, { 102351, 10, -4 }, { 95006, 10, -4 } }, y { { 25489, 10, -4 }, { -2503, 10, -3 }, { -9507, 10, -4 }, { -4507, 10, -4 }, { -4507, 10, -4 }, { 5493, 10, -4 }, { -9575, 10, -4 }, { 5493, 10, -4 }, { -19991, 10, -4 }, { 10493, 10, -4 }, { 854, 10, -3 }, { -19922, 10, -4 }, { -7554, 10, -4 }, { -252, 10, -2 }, { 493, 10, -4 }, { -3935, 10, -4 }, { 15493, 10, -4 }, { 424, 10, -4 }, { -25489, 10, -4 }, { -9214, 10, -4 }, { 18046, 10, -4 }, { -20064, 10, -4 }, { 20108, 10, -4 }, { -12565, 10, -4 }, { -10672, 10, -4 }, { -1407, 10, -4 }, { 11319, 10, -4 }, { 4416, 10, -4 }, { -28491, 10, -4 }, { 15243, 10, -4 }, { 15243, 10, -4 }, { 12934, 10, -4 }, { -25726, 10, -4 }, { -18767, 10, -4 }, { -13223, 10, -4 }, { -10647, 10, -4 }, { -29959, 10, -4 }, { -29928, 10, -4 }, { -3654, 10, -4 }, { 464, 10, -3 }, { 732, 10, -4 }, { 886, 10, -4 }, { 15493, 10, -4 }, { 21693, 10, -4 }, { 15493, 10, -4 }, { 377, 10, -4 }, { 6624, 10, -4 }, { 472, 10, -4 }, { -30248, 10, -4 }, { -30218, 10, -4 }, { -3361, 10, -4 }, { -10228, 10, -4 }, { 14041, 10, -4 }, { 21386, 10, -4 }, { 26174, 10, -4 } }, style { annotation { wavy, wavy, wavy, wedge-up, wedge-up, wedge-down, wedge-up }, aid1 { 3, 4, 5, 6, 7, 9, 11 }, aid2 { 12, 13, 8, 17, 18, 29, 21 } } } } } }, 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 { 538, 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 2 }, { 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 0 }, { 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 '00000371F07830000000000000000000000000000001800000003060 C0000000000060C00000001A00000000000F048080000200000000000800801000000000000000 000000010000000000120000000000000000000000010888C08F80000000000000008000040000 200001000008000000'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 "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9, 11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9, 11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 "(5S,10S,13S,17S)-17-acetyl-10, 13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phena nthren-3-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 "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9, 11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 "(5S,10S,13S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8, 9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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 "(5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9, 11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8- 10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16?,17+,18?,19?, 20-,21+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XMRPGKVKISIQBV-AIMFMEDSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "316.240230259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H32O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.5" }, { 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)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C" }, { 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)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C" }, { 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 { 341, 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 "316.240230259" } }, count { heavy-atom 23, atom-chiral 7, atom-chiral-def 4, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }