PC-Compounds ::= { { id { id cid 23727886 }, 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 }, 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, 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, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 25, 26, 26, 26, 27, 27 }, aid2 { 13, 14, 14, 15, 13, 16, 11, 23, 23, 24, 8, 9, 11, 16, 10, 14, 28, 12, 15, 29, 13, 17, 22, 18, 30, 19, 23, 24, 26, 31, 21, 32, 33, 34, 18, 35, 36, 37, 38, 20, 39, 40, 21, 25, 41, 42, 43, 44, 45, 46, 25, 27, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 10, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 17, bottom 13, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 18, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 23, bottom 19, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 3, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 2, bottom 8, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 9, bottom 21, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 25, below 41, 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 }, conformers { { x { { 78217, 10, -4 }, { 5972, 10, -3 }, { 74055, 10, -4 }, { 509, 10, -2 }, { 332, 10, -2 }, { 35829, 10, -4 }, { 5972, 10, -3 }, { 6838, 10, -3 }, { 5106, 10, -3 }, { 76975, 10, -4 }, { 59881, 10, -4 }, { 4196, 10, -3 }, { 83173, 10, -4 }, { 6838, 10, -3 }, { 5106, 10, -3 }, { 64613, 10, -4 }, { 77109, 10, -4 }, { 68652, 10, -4 }, { 32778, 10, -4 }, { 26173, 10, -4 }, { 43894, 10, -4 }, { 86975, 10, -4 }, { 4188, 10, -3 }, { 4103, 10, -3 }, { 31273, 10, -4 }, { 92333, 10, -4 }, { 27312, 10, -4 }, { 6838, 10, -3 }, { 5106, 10, -3 }, { 59979, 10, -4 }, { 6838, 10, -3 }, { 5106, 10, -3 }, { 64343, 10, -4 }, { 58583, 10, -4 }, { 79356, 10, -4 }, { 83195, 10, -4 }, { 64831, 10, -4 }, { 72778, 10, -4 }, { 2772, 10, -3 }, { 35816, 10, -4 }, { 1771, 10, -3 }, { 4828, 10, -3 }, { 39439, 10, -4 }, { 87021, 10, -4 }, { 93175, 10, -4 }, { 86929, 10, -4 }, { 89846, 10, -4 }, { 98012, 10, -4 }, { 94821, 10, -4 }, { 31014, 10, -4 }, { 21153, 10, -4 } }, y { { 13547, 10, -4 }, { 17101, 10, -4 }, { 8921, 10, -4 }, { -18591, 10, -4 }, { -1835, 10, -3 }, { 15531, 10, -4 }, { -2899, 10, -4 }, { 2101, 10, -4 }, { 2101, 10, -4 }, { -2846, 10, -4 }, { -13314, 10, -4 }, { -2967, 10, -4 }, { 4928, 10, -4 }, { 12101, 10, -4 }, { 12101, 10, -4 }, { 577, 10, -3 }, { -12763, 10, -4 }, { -17941, 10, -4 }, { -6929, 10, -4 }, { 58, 10, -3 }, { 19513, 10, -4 }, { -2772, 10, -4 }, { -13383, 10, -4 }, { 6989, 10, -4 }, { 9182, 10, -4 }, { 916, 10, -4 }, { 18363, 10, -4 }, { -6399, 10, -4 }, { -6399, 10, -4 }, { -21813, 10, -4 }, { 20601, 10, -4 }, { 20601, 10, -4 }, { 11964, 10, -4 }, { 7215, 10, -4 }, { -18541, 10, -4 }, { -11578, 10, -4 }, { -22824, 10, -4 }, { -22569, 10, -4 }, { -10515, 10, -4 }, { -12334, 10, -4 }, { -211, 10, -4 }, { 23896, 10, -4 }, { 23825, 10, -4 }, { -8972, 10, -4 }, { -2727, 10, -4 }, { 3427, 10, -4 }, { -4763, 10, -4 }, { -1572, 10, -4 }, { 6595, 10, -4 }, { 23337, 10, -4 }, { 19083, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up }, aid1 { 7, 8, 9, 10, 11, 12, 13, 14, 15, 20 }, aid2 { 16, 28, 29, 22, 30, 23, 26, 31, 32, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 852, 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 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 0 }, { 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 '00000371E07838000000000000000000000000000001A20000003468 91020600120048900000001A00000000000F14B08003020800000400880280D208000000002000 0000000100004810001608010022000005A000040081CAECFCCF8000000000000000C000060000 300001000000000000'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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-met hylene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]doco sane-2,20-dione" }, { 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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-met hylene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]doco sane-2,20-dione" }, { 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 "(1S,4S,6R,8R,10R,13S ,14S,15R,18S,21S)-10,15-dimethyl-3-methylidene -7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08, 14.010,15.013,18]docosane-2,20-dione" }, { 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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-met hylidene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]do cosane-2,20-dione" }, { 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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-met hylidene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]do cosane-2,20-dione" }, { 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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-10,15-dimethyl-3-met hylene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]doco sane-2,20-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24O6/c1-9-10-6-11-13-20(7-10,15(9)22)17(23)26 -12-4-5-18(2)14-16(25-11)27-19(18,3)24-8-21(12,13)14/h10-14,16H,1,4-8H2,2-3H3/ t10-,11-,12+,13-,14-,16-,18-,19-,20+,21+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KHSZBACMZSPKIH-VOESIWPGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 19, 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 "372.15728848" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CCC3C45C1C(OC6C4C7(CC(C6)C(=C)C7=O)C(=O)O3)OC2(OC5)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@@]12CC[C@H]3[C@]45[C@@H]1[C@H](O[C@H]6[C@@H]4[C@]7(C[C @@H](C6)C(=C)C7=O)C(=O)O3)O[C@]2(OC5)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 { 711, 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 "372.15728848" } }, count { heavy-atom 27, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }