PC-Compounds ::= { { id { id cid 387397 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33 }, aid2 { 18, 21, 27, 34, 74, 34, 7, 8, 13, 17, 9, 12, 35, 10, 16, 36, 10, 37, 38, 39, 40, 14, 15, 20, 23, 14, 21, 18, 41, 42, 18, 19, 22, 43, 24, 26, 44, 45, 46, 47, 21, 48, 49, 25, 50, 51, 27, 28, 52, 53, 54, 55, 29, 56, 57, 27, 58, 59, 60, 61, 62, 63, 64, 65, 30, 66, 67, 31, 32, 33, 34, 68, 69, 70, 71, 72, 73 }, order { double, double, double, single, single, double, 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 12, below 35, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 11, above 14, top 15, bottom 20, below 23, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 19, bottom 22, below 43, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 24, bottom 26, below 44, parity any, type tetrahedral }, tetrahedral { center 22, above 15, top 27, bottom 28, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 30, top 33, bottom 34, below 68, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 4795, 10, -3 }, { 74149, 10, -4 }, { 2, 10, 0 }, { 125175, 10, -4 }, { 128747, 10, -4 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 83393, 10, -4 }, { 83393, 10, -4 }, { 89229, 10, -4 }, { 4751, 10, -3 }, { 65271, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 4743, 10, -3 }, { 865, 10, -2 }, { 73931, 10, -4 }, { 5661, 10, -3 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 65431, 10, -4 }, { 38076, 10, -4 }, { 47587, 10, -4 }, { 96285, 10, -4 }, { 28763, 10, -4 }, { 79821, 10, -4 }, { 2868, 10, -3 }, { 38114, 10, -4 }, { 99391, 10, -4 }, { 109176, 10, -4 }, { 112283, 10, -4 }, { 115855, 10, -4 }, { 105605, 10, -4 }, { 122068, 10, -4 }, { 74587, 10, -4 }, { 89518, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 47454, 10, -4 }, { 80433, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 32712, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 9649, 10, -3 }, { 102423, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 84436, 10, -4 }, { 75681, 10, -4 }, { 75207, 10, -4 }, { 31914, 10, -4 }, { 38138, 10, -4 }, { 44314, 10, -4 }, { 99186, 10, -4 }, { 93253, 10, -4 }, { 114209, 10, -4 }, { 113929, 10, -4 }, { 121922, 10, -4 }, { 110219, 10, -4 }, { 101464, 10, -4 }, { 10099, 10, -3 }, { 131241, 10, -4 } }, y { { 1224, 10, -4 }, { -3409, 10, -3 }, { -34299, 10, -4 }, { 43479, 10, -4 }, { 26531, 10, -4 }, { -3776, 10, -4 }, { -13776, 10, -4 }, { -728, 10, -4 }, { -16823, 10, -4 }, { -8776, 10, -4 }, { -18844, 10, -4 }, { -18776, 10, -4 }, { 1224, 10, -4 }, { -13776, 10, -4 }, { -2926, 10, -3 }, { 8777, 10, -4 }, { 6224, 10, -4 }, { -3776, 10, -4 }, { -34468, 10, -4 }, { -13204, 10, -4 }, { -29191, 10, -4 }, { -34758, 10, -4 }, { -8845, 10, -4 }, { 10839, 10, -4 }, { -18483, 10, -4 }, { 1622, 10, -3 }, { -29332, 10, -4 }, { -44757, 10, -4 }, { 20344, 10, -4 }, { 22406, 10, -4 }, { 31912, 10, -4 }, { 14963, 10, -4 }, { 39354, 10, -4 }, { 33974, 10, -4 }, { -19941, 10, -4 }, { 233, 10, -4 }, { -22492, 10, -4 }, { -19915, 10, -4 }, { -12923, 10, -4 }, { -4629, 10, -4 }, { 5974, 10, -4 }, { 5974, 10, -4 }, { -3546, 10, -3 }, { 7498, 10, -4 }, { 6224, 10, -4 }, { 12424, 10, -4 }, { 6224, 10, -4 }, { -39228, 10, -4 }, { -39197, 10, -4 }, { -8537, 10, -4 }, { -8383, 10, -4 }, { -37868, 10, -4 }, { -8892, 10, -4 }, { -2645, 10, -4 }, { -8797, 10, -4 }, { 4642, 10, -4 }, { 9965, 10, -4 }, { -1263, 10, -3 }, { -19497, 10, -4 }, { 2036, 10, -3 }, { 20834, 10, -4 }, { 12079, 10, -4 }, { -44781, 10, -4 }, { -50957, 10, -4 }, { -44734, 10, -4 }, { 26541, 10, -4 }, { 21218, 10, -4 }, { 37805, 10, -4 }, { 907, 10, -3 }, { 16242, 10, -4 }, { 43495, 10, -4 }, { 43969, 10, -4 }, { 35214, 10, -4 }, { 44757, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wedge-down, wavy }, aid1 { 6, 7, 8, 11, 15, 16, 22, 31 }, aid2 { 17, 9, 10, 23, 19, 26, 28, 33 } } } } } }, 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 { 989, 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 5 }, { 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 1 }, { 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 6 }, { 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 '00000371F07838000000000000000000000000000001800000003040 80000000000040C00000001A00000800000F04808000020800000200880280D208000000002000 0000080100004800001200010000400004C00008010388CAE0AF80000000000000000000040000 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 "2-methyl-3-methylene-6-[(4S)-4,10,13-trimethyl-3,7,11-trio xo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid" }, { 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 "2-methyl-3-methylene-6-[(4S)-4,10,13-trimethyl-3,7,11-trio xo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid" }, { 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-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3, 7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]h eptanoic acid" }, { 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-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3,7,11-tr ioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoi c acid" }, { 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-methyl-3-methylidene-6-[(4S)-4,10,13-trimethyl-3,7,11-tr is(oxidanylidene)-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1 7-yl]heptanoic acid" }, { 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 "2-methyl-3-[3-[(4S)-3,7,11-triketo-4,10,13-trimethyl-1,2,4 ,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]but-3-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20- 25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7- 14H2,2-6H3,(H,33,34)/t16?,17?,18-,19?,20?,21?,28?,29?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DVORYMAGXQGBQK-BQPMOXFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "468.28757437" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H40O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C) C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1C2CC(=O)C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C) C(C)C(=O)O)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 { 885, 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 "468.28757437" } }, count { heavy-atom 34, atom-chiral 8, atom-chiral-def 1, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }