PC-Compounds ::= { { id { id cid 71232 }, 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, 62, 63 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 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, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 58, 22, 4, 5, 12, 26, 8, 9, 17, 6, 13, 27, 7, 10, 28, 11, 16, 18, 14, 20, 10, 29, 30, 31, 32, 15, 19, 33, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 21, 23, 42, 43, 44, 45, 46, 47, 48, 22, 49, 50, 24, 51, 52, 22, 53, 54, 55, 56, 57, 25, 59, 60, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 12, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 8, bottom 9, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 6, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 10, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 16, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 14, bottom 4, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 15, bottom 19, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 7, top 23, bottom 21, below 42, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 80319, 10, -4 }, { 2, 10, 0 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 4743, 10, -3 }, { 83393, 10, -4 }, { 65431, 10, -4 }, { 89229, 10, -4 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 73931, 10, -4 }, { 47587, 10, -4 }, { 38076, 10, -4 }, { 91493, 10, -4 }, { 28763, 10, -4 }, { 2868, 10, -3 }, { 38435, 10, -4 }, { 100622, 10, -4 }, { 108722, 10, -4 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 63972, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 5449, 10, -3 }, { 50504, 10, -4 }, { 47463, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 32927, 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 }, { 94969, 10, -4 }, { 87041, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 44634, 10, -4 }, { 38554, 10, -4 }, { 32236, 10, -4 }, { 84476, 10, -4 }, { 97146, 10, -4 }, { 105074, 10, -4 }, { 112358, 10, -4 }, { 113744, 10, -4 }, { 105087, 10, -4 } }, y { { 19472, 10, -4 }, { -23614, 10, -4 }, { -3091, 10, -4 }, { 6909, 10, -4 }, { -8091, 10, -4 }, { -3091, 10, -4 }, { -8159, 10, -4 }, { 9956, 10, -4 }, { 11909, 10, -4 }, { 6909, 10, -4 }, { -18575, 10, -4 }, { -6138, 10, -4 }, { -18506, 10, -4 }, { 1909, 10, -4 }, { -23784, 10, -4 }, { -2519, 10, -4 }, { 16909, 10, -4 }, { 184, 10, -3 }, { -24073, 10, -4 }, { 1582, 10, -3 }, { -7798, 10, -4 }, { -18648, 10, -4 }, { 748, 10, -3 }, { 11737, 10, -4 }, { 17601, 10, -4 }, { -11543, 10, -4 }, { -12284, 10, -4 }, { 1159, 10, -4 }, { 16659, 10, -4 }, { 16659, 10, -4 }, { 12735, 10, -4 }, { 5832, 10, -4 }, { -27075, 10, -4 }, { -11807, 10, -4 }, { -923, 10, -3 }, { -2431, 10, -3 }, { -17351, 10, -4 }, { -2238, 10, -4 }, { 6056, 10, -4 }, { -28543, 10, -4 }, { -28512, 10, -4 }, { 674, 10, -4 }, { 16909, 10, -4 }, { 23109, 10, -4 }, { 16909, 10, -4 }, { 1793, 10, -4 }, { 804, 10, -3 }, { 1888, 10, -4 }, { -28832, 10, -4 }, { -28802, 10, -4 }, { 20954, 10, -4 }, { 20135, 10, -4 }, { -1945, 10, -4 }, { -8812, 10, -4 }, { 736, 10, -3 }, { 13678, 10, -4 }, { 7599, 10, -4 }, { 24073, 10, -4 }, { 6603, 10, -4 }, { 7422, 10, -4 }, { 12579, 10, -4 }, { 21236, 10, -4 }, { 22623, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 3, 4, 5, 6, 7, 8, 11, 16 }, aid2 { 26, 17, 27, 28, 18, 1, 33, 23 } } } } } }, 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 { 556, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 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 "2021.10.14" }, value binary '00000371F07830000000000000000000000000000001800000003060 C0000000000060C00000001A00000800000F448080000200000002000800801000000000000000 0000000100000000001200000000400004000000000188C8F08F80000000000000008000040000 20000180000C000000'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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl -17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre n-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl -17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre n-3-one" }, { 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 "(1S,5S,8R,9S,10S,13S ,14S,17S)-17-hydroxy-1,10,13-trimethyl-17-propyl-2,4,5,6,7,8 ,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl -17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre n-3-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 "(1S,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-17-oxidany l-17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthr en-3-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 "(1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl -17-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthre n-3-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/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24 )13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-, 18-,19-,20-,21-,22-,23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IMFNBOMNWHWKQD-MXENSADDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 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 "346.287180451" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H38O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "346.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1(CCC2C1(CCC3C2CCC4C3(C(CC(=O)C4)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 "CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C @H](CC(=O)C4)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 { 373, 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 "346.287180451" } }, count { heavy-atom 25, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }