PC-Compounds ::= { { id { id cid 9802154 }, 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, 75, 76 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 63, 21, 66, 25, 69, 5, 8, 9, 16, 6, 10, 31, 7, 14, 32, 11, 12, 33, 13, 15, 34, 12, 35, 36, 13, 37, 38, 17, 18, 20, 39, 40, 41, 42, 19, 43, 44, 21, 24, 45, 46, 47, 19, 22, 23, 48, 49, 50, 51, 52, 53, 26, 54, 25, 55, 56, 25, 57, 58, 59, 60, 61, 62, 27, 64, 65, 28, 67, 68, 29, 30, 70, 71, 72, 73, 74, 75, 76 }, order { 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, 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 } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 11, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 15, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 18, bottom 17, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 21, bottom 8, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 15, bottom 26, below 54, parity any, type tetrahedral }, tetrahedral { center 25, above 3, top 23, bottom 22, below 62, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 101362, 10, -4 }, { 88285, 10, -4 }, { 25357, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 8875, 10, -3 }, { 70628, 10, -4 }, { 8875, 10, -3 }, { 52868, 10, -4 }, { 61968, 10, -4 }, { 94586, 10, -4 }, { 70789, 10, -4 }, { 91857, 10, -4 }, { 79288, 10, -4 }, { 52787, 10, -4 }, { 43599, 10, -4 }, { 61808, 10, -4 }, { 52945, 10, -4 }, { 94964, 10, -4 }, { 43433, 10, -4 }, { 3412, 10, -3 }, { 82352, 10, -4 }, { 34037, 10, -4 }, { 104749, 10, -4 }, { 107855, 10, -4 }, { 11764, 10, -3 }, { 120747, 10, -4 }, { 124319, 10, -4 }, { 80188, 10, -4 }, { 78022, 10, -4 }, { 69329, 10, -4 }, { 97148, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 59847, 10, -4 }, { 55862, 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 }, { 9689, 10, -3 }, { 3946, 10, -3 }, { 47443, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 84278, 10, -4 }, { 76459, 10, -4 }, { 80426, 10, -4 }, { 34025, 10, -4 }, { 105977, 10, -4 }, { 104954, 10, -4 }, { 110887, 10, -4 }, { 90211, 10, -4 }, { 10765, 10, -3 }, { 101717, 10, -4 }, { 2, 10, 0 }, { 123707, 10, -4 }, { 12664, 10, -3 }, { 122673, 10, -4 }, { 114854, 10, -4 }, { 119704, 10, -4 }, { 128459, 10, -4 }, { 128934, 10, -4 } }, y { { 234, 10, -3 }, { 22395, 10, -4 }, { -37629, 10, -4 }, { -7105, 10, -4 }, { -17105, 10, -4 }, { -22105, 10, -4 }, { -17105, 10, -4 }, { -4058, 10, -4 }, { -2105, 10, -4 }, { -20153, 10, -4 }, { -22174, 10, -4 }, { -7105, 10, -4 }, { -12105, 10, -4 }, { -3252, 10, -3 }, { 5447, 10, -4 }, { 2895, 10, -4 }, { -3259, 10, -3 }, { -16533, 10, -4 }, { -37798, 10, -4 }, { -12174, 10, -4 }, { 14952, 10, -4 }, { -38087, 10, -4 }, { -21812, 10, -4 }, { 8554, 10, -4 }, { -32662, 10, -4 }, { 17014, 10, -4 }, { 2652, 10, -3 }, { 28582, 10, -4 }, { 38087, 10, -4 }, { 21139, 10, -4 }, { -25558, 10, -4 }, { -26298, 10, -4 }, { -12855, 10, -4 }, { -2739, 10, -4 }, { 2644, 10, -4 }, { 2644, 10, -4 }, { -25822, 10, -4 }, { -23245, 10, -4 }, { -1279, 10, -4 }, { -8182, 10, -4 }, { -16253, 10, -4 }, { -7958, 10, -4 }, { -38324, 10, -4 }, { -31366, 10, -4 }, { 2895, 10, -4 }, { 9095, 10, -4 }, { 2895, 10, -4 }, { -11866, 10, -4 }, { -11713, 10, -4 }, { -43998, 10, -4 }, { -12222, 10, -4 }, { -5974, 10, -4 }, { -12126, 10, -4 }, { 20846, 10, -4 }, { -42847, 10, -4 }, { -42816, 10, -4 }, { -1596, 10, -3 }, { -22826, 10, -4 }, { 14447, 10, -4 }, { 1048, 10, -3 }, { 2661, 10, -4 }, { -38862, 10, -4 }, { 6481, 10, -4 }, { 10818, 10, -4 }, { 16141, 10, -4 }, { 28289, 10, -4 }, { 32716, 10, -4 }, { 27393, 10, -4 }, { -34508, 10, -4 }, { 2986, 10, -3 }, { 36161, 10, -4 }, { 4398, 10, -3 }, { 40013, 10, -4 }, { 16998, 10, -4 }, { 16524, 10, -4 }, { 2528, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wavy, wedge-up }, aid1 { 4, 5, 6, 7, 8, 11, 15, 21, 25 }, aid2 { 16, 31, 32, 33, 34, 20, 1, 2, 3 } } } } } }, 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 { 671, 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 3 }, { 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 3 }, { 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 5 }, { 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 80000000000060800000001A00000800000F54A080020200000002008002204200000000002000 0000080000000801100200010000400004C00009000380C0F00F8000000000000000C000040000 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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] -6-methyl-heptane-2,3-diol" }, { 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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] -6-methylheptane-2,3-diol" }, { 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 "(2R)-2-[(3S,8S,9S,10R,1 3S,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]-6-methylheptan e-2,3-diol" }, { 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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] -6-methylheptane-2,3-diol" }, { 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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidan yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ]-6-methyl-heptane-2,3-diol" }, { 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 "(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethy l-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] -6-methyl-heptane-2,3-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20 -8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-1 6H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ISBSSBGEYIBVTO-SDRJTJMFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "418.34469533" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H46O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CCC([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C 4[C@@]3(CC[C@@H](C4)O)C)C)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 607, 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 "418.34469533" } }, count { heavy-atom 30, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }