PC-Compounds ::= { { id { id cid 91518 }, 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 }, element { o, 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, 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, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 13, 11, 15, 12, 22, 14, 43, 18, 24, 22, 24, 9, 10, 12, 16, 11, 13, 15, 17, 18, 14, 27, 14, 28, 29, 30, 31, 19, 32, 33, 34, 35, 20, 36, 37, 38, 39, 21, 40, 21, 41, 42, 23, 25, 44, 45, 46, 26, 47, 48, 49, 50, 51, 52 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 17, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 9, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 11, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 10, bottom 19, below 32, 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, 52 }, conformers { { x { { 22635, 10, -4 }, { 61439, 10, -4 }, { 63132, 10, -4 }, { 42225, 10, -4 }, { 48313, 10, -4 }, { 5865, 10, -3 }, { 31034, 10, -4 }, { 43695, 10, -4 }, { 29706, 10, -4 }, { 55905, 10, -4 }, { 41107, 10, -4 }, { 53473, 10, -4 }, { 20046, 10, -4 }, { 44813, 10, -4 }, { 64196, 10, -4 }, { 41106, 10, -4 }, { 56472, 10, -4 }, { 47615, 10, -4 }, { 73627, 10, -4 }, { 65798, 10, -4 }, { 74434, 10, -4 }, { 6572, 10, -3 }, { 83439, 10, -4 }, { 40022, 10, -4 }, { 7538, 10, -3 }, { 4072, 10, -3 }, { 38907, 10, -4 }, { 54282, 10, -4 }, { 1387, 10, -3 }, { 20587, 10, -4 }, { 38613, 10, -4 }, { 71243, 10, -4 }, { 47095, 10, -4 }, { 39501, 10, -4 }, { 35118, 10, -4 }, { 54702, 10, -4 }, { 50315, 10, -4 }, { 41599, 10, -4 }, { 45093, 10, -4 }, { 78727, 10, -4 }, { 70094, 10, -4 }, { 62128, 10, -4 }, { 36236, 10, -4 }, { 86135, 10, -4 }, { 89022, 10, -4 }, { 80742, 10, -4 }, { 73775, 10, -4 }, { 81369, 10, -4 }, { 76984, 10, -4 }, { 46905, 10, -4 }, { 41152, 10, -4 }, { 34535, 10, -4 } }, y { { -5819, 10, -4 }, { 7712, 10, -4 }, { 21898, 10, -4 }, { 33969, 10, -4 }, { -2306, 10, -3 }, { 38628, 10, -4 }, { -24269, 10, -4 }, { 1164, 10, -4 }, { 1252, 10, -4 }, { -7493, 10, -4 }, { 10823, 10, -4 }, { 19309, 10, -4 }, { 384, 10, -3 }, { 24309, 10, -4 }, { -1901, 10, -4 }, { -8495, 10, -4 }, { -17894, 10, -4 }, { -13085, 10, -4 }, { -6322, 10, -4 }, { -22532, 10, -4 }, { -16707, 10, -4 }, { 31557, 10, -4 }, { -21056, 10, -4 }, { -28652, 10, -4 }, { 34145, 10, -4 }, { -38628, 10, -4 }, { 19033, 10, -4 }, { 25456, 10, -4 }, { 33, 10, -2 }, { 10017, 10, -4 }, { 24329, 10, -4 }, { 2852, 10, -4 }, { -101, 10, -2 }, { -14484, 10, -4 }, { -689, 10, -3 }, { -23836, 10, -4 }, { -17166, 10, -4 }, { -14585, 10, -4 }, { -7421, 10, -4 }, { -2796, 10, -4 }, { -27003, 10, -4 }, { -27529, 10, -4 }, { 35573, 10, -4 }, { -15473, 10, -4 }, { -23753, 10, -4 }, { -26639, 10, -4 }, { 40134, 10, -4 }, { 3575, 10, -3 }, { 28156, 10, -4 }, { -38196, 10, -4 }, { -44813, 10, -4 }, { -3906, 10, -3 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up }, aid1 { 8, 9, 10, 11, 12, 14, 15 }, aid2 { 16, 1, 18, 27, 3, 4, 32 } } } } } }, 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 { 687, 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 7 }, { 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 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 "2021.10.14" }, value binary '00000371E07838000000000000000000000012000001800000002440 00000480000000800000001A00000800000E54A08002020800000600880220D208000000002000 000008000000080114020021000250000580000B2003C0E0FC0F80000000000000000000000000 00000084000C200000'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 "[(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimet hyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate" }, { 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 "acetic acid [(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-2-spiro[8-oxa tricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]yl]methyl ester" }, { 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 "[(1S,2R,7R,9R,10R,11 S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2. 1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate" }, { 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 "[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dim ethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate" }, { 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 "[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-1,5-dimethyl-10-ox idanyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl ethanoate" }, { 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 "acetic acid [(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatric yclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16- 14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14 -,15-,16-,17-,18-,19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AUGQEEXBDZWUJY-ZLJUKNTDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 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 "366.16785316" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H26O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O 2)O)OC(=O)C)C)COC(=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 "2021.10.14" }, value fval { 946, 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 "366.16785316" } }, count { heavy-atom 26, 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 } } }