PC-Compounds ::= { { id { id cid 8955 }, 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, 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, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 22, 55, 21, 4, 8, 9, 15, 5, 11, 24, 6, 13, 25, 7, 10, 26, 14, 16, 18, 10, 27, 28, 12, 21, 29, 30, 31, 12, 32, 33, 34, 35, 17, 36, 37, 17, 19, 38, 39, 40, 20, 41, 42, 43, 44, 45, 46, 22, 47, 48, 22, 49, 50, 23, 51, 52, 53, 54 }, 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, double, 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 9, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 10, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 16, bottom 14, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 21, bottom 12, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 20, bottom 19, below 51, 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 { { 25357, 10, -4 }, { 85179, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 52868, 10, -4 }, { 70628, 10, -4 }, { 8875, 10, -3 }, { 61968, 10, -4 }, { 8875, 10, -3 }, { 94586, 10, -4 }, { 70789, 10, -4 }, { 52787, 10, -4 }, { 79288, 10, -4 }, { 43599, 10, -4 }, { 61808, 10, -4 }, { 52945, 10, -4 }, { 43433, 10, -4 }, { 3412, 10, -3 }, { 91857, 10, -4 }, { 34037, 10, -4 }, { 101642, 10, -4 }, { 80188, 10, -4 }, { 78022, 10, -4 }, { 69329, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 94875, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 99195, 10, -4 }, { 99195, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 85488, 10, -4 }, { 79288, 10, -4 }, { 73088, 10, -4 }, { 47681, 10, -4 }, { 397, 10, -2 }, { 61832, 10, -4 }, { 59145, 10, -4 }, { 52993, 10, -4 }, { 46745, 10, -4 }, { 3946, 10, -3 }, { 47443, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 34025, 10, -4 }, { 102921, 10, -4 }, { 107709, 10, -4 }, { 100364, 10, -4 }, { 2, 10, 0 } }, y { { -2503, 10, -3 }, { 25489, 10, -4 }, { 5493, 10, -4 }, { -4507, 10, -4 }, { -9507, 10, -4 }, { -4507, 10, -4 }, { -9575, 10, -4 }, { 10493, 10, -4 }, { 854, 10, -3 }, { 5493, 10, -4 }, { -7554, 10, -4 }, { 493, 10, -4 }, { -19922, 10, -4 }, { -19991, 10, -4 }, { 15493, 10, -4 }, { -3935, 10, -4 }, { -252, 10, -2 }, { 424, 10, -4 }, { -25489, 10, -4 }, { -9214, 10, -4 }, { 18046, 10, -4 }, { -20064, 10, -4 }, { 20108, 10, -4 }, { -12959, 10, -4 }, { -137, 10, -2 }, { -257, 10, -4 }, { 15243, 10, -4 }, { 15243, 10, -4 }, { 9502, 10, -4 }, { 11319, 10, -4 }, { 4416, 10, -4 }, { -13223, 10, -4 }, { -10647, 10, -4 }, { -3654, 10, -4 }, { 464, 10, -3 }, { -25726, 10, -4 }, { -18767, 10, -4 }, { 15493, 10, -4 }, { 21693, 10, -4 }, { 15493, 10, -4 }, { 732, 10, -4 }, { 886, 10, -4 }, { -31399, 10, -4 }, { 377, 10, -4 }, { 6624, 10, -4 }, { 472, 10, -4 }, { -30248, 10, -4 }, { -30218, 10, -4 }, { -3361, 10, -4 }, { -10228, 10, -4 }, { -26264, 10, -4 }, { 14041, 10, -4 }, { 21386, 10, -4 }, { 26174, 10, -4 }, { -2191, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up }, aid1 { 3, 4, 5, 6, 7, 9, 22 }, aid2 { 15, 24, 25, 26, 18, 21, 1 } } } } } }, 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 { 55, 10, 1 } }, { 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 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 "2021.10.14" }, value binary '00000371F07830000000000000000000000000000001800000003060 80000000000060800000001A00000800000F14A080020200000002008802A05200000000002000 0000080100000800101200010000400004C00008000388C8F08F8000000000000000C000040000 200001000008000000'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 "1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3 ,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethan 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 "1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3 ,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethan 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 "1-[(3S,8S,9S,10R,13S,14 S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-do decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone" }, { 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 "1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3 ,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethan 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 "1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanyl-2, 3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]etha none" }, { 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 "1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3 ,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethan 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/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/h4,15-19,23H,5-12H2,1-3H3/t15-,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 "2021.10.14" }, value sval "ORNBQBCIOKFOEO-QGVNFLHTSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 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 "316.240230259" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H32O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C @@H](C4)O)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 "2021.10.14" }, 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 "316.240230259" } }, count { heavy-atom 23, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }