PC-Compounds ::= { { id { id cid 68570 }, 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 }, element { o, o, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 7, 40, 20, 44, 4, 7, 8, 13, 5, 9, 21, 6, 12, 22, 10, 14, 23, 11, 24, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 15, 33, 34, 35, 36, 37, 16, 17, 16, 38, 39, 18, 19, 41, 20, 42, 20, 43 }, 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, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 12, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 14, bottom 10, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 3, bottom 11, below 24, 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 }, conformers { { x { { 91857, 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 }, { 61968, 10, -4 }, { 94586, 10, -4 }, { 70789, 10, -4 }, { 79288, 10, -4 }, { 52868, 10, -4 }, { 61808, 10, -4 }, { 52787, 10, -4 }, { 43599, 10, -4 }, { 43433, 10, -4 }, { 3412, 10, -3 }, { 34037, 10, -4 }, { 80188, 10, -4 }, { 78022, 10, -4 }, { 69329, 10, -4 }, { 94875, 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 }, { 57835, 10, -4 }, { 65818, 10, -4 }, { 97924, 10, -4 }, { 43719, 10, -4 }, { 43457, 10, -4 }, { 28787, 10, -4 }, { 2, 10, 0 } }, y { { 21128, 10, -4 }, { -21948, 10, -4 }, { 8575, 10, -4 }, { -1425, 10, -4 }, { -6425, 10, -4 }, { -1425, 10, -4 }, { 11623, 10, -4 }, { 13575, 10, -4 }, { -4472, 10, -4 }, { 8575, 10, -4 }, { 3575, 10, -4 }, { -1684, 10, -3 }, { 18575, 10, -4 }, { -6493, 10, -4 }, { -22117, 10, -4 }, { -16909, 10, -4 }, { -852, 10, -4 }, { -22406, 10, -4 }, { -6132, 10, -4 }, { -16981, 10, -4 }, { -9877, 10, -4 }, { -10618, 10, -4 }, { 2825, 10, -4 }, { 12585, 10, -4 }, { 18325, 10, -4 }, { 18325, 10, -4 }, { -10141, 10, -4 }, { -7564, 10, -4 }, { 14401, 10, -4 }, { 7499, 10, -4 }, { -572, 10, -4 }, { 7723, 10, -4 }, { -22644, 10, -4 }, { -15685, 10, -4 }, { 18575, 10, -4 }, { 24775, 10, -4 }, { 18575, 10, -4 }, { -26877, 10, -4 }, { -26846, 10, -4 }, { 22406, 10, -4 }, { 5347, 10, -4 }, { -28606, 10, -4 }, { -297, 10, -3 }, { -18827, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 5, 6, 7, 14, 14, 16, 17, 18, 19 }, aid2 { 13, 21, 22, 23, 1, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 382, 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07830000000000000000000000000000001800000003060 C0000000000060C10000001A00000800000F14A098023206800002008002204200000200002020 0008880006088808362282111280700024C01108980780C0F00FA000010000100000C000060000 20000080000C000000'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 "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-de cahydrocyclopenta[a]phenanthrene-3,17-diol" }, { 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 "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-de cahydrocyclopenta[a]phenanthrene-3,17-diol" }, { 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 "(8R,9S,13S,14S,17R)-13- methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol" }, { 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 "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-de cahydrocyclopenta[a]phenanthrene-3,17-diol" }, { 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 "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-de cahydrocyclopenta[a]phenanthrene-3,17-diol" }, { 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 "(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-de cahydrocyclopenta[a]phenanthrene-3,17-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-1 5(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18 +/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VOXZDWNPVJITMN-SFFUCWETSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.177630004" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H24O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)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 { 405, 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 "272.177630004" } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }