PC-Compounds ::= { { id { id cid 189903 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21 }, aid2 { 5, 37, 18, 43, 6, 9, 14, 5, 6, 11, 12, 7, 10, 8, 22, 9, 23, 24, 13, 25, 26, 27, 28, 13, 15, 29, 30, 31, 32, 33, 34, 16, 17, 35, 36, 18, 38, 19, 39, 20, 40, 41, 19, 42, 21, 44 }, order { 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, double, single, double, single, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 10, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 4, bottom 8, below 22, parity any, 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 { { 4815, 10, -3 }, { 27976, 10, -4 }, { 67643, 10, -4 }, { 45961, 10, -4 }, { 50739, 10, -4 }, { 53327, 10, -4 }, { 63456, 10, -4 }, { 32994, 10, -4 }, { 71227, 10, -4 }, { 38528, 10, -4 }, { 45961, 10, -4 }, { 373, 10, -2 }, { 30238, 10, -4 }, { 7309, 10, -3 }, { 37962, 10, -4 }, { 20807, 10, -4 }, { 83076, 10, -4 }, { 28636, 10, -4 }, { 2, 10, 0 }, { 88522, 10, -4 }, { 93969, 10, -4 }, { 53372, 10, -4 }, { 5961, 10, -3 }, { 67865, 10, -4 }, { 32944, 10, -4 }, { 26851, 10, -4 }, { 74604, 10, -4 }, { 76751, 10, -4 }, { 52161, 10, -4 }, { 45961, 10, -4 }, { 39761, 10, -4 }, { 404, 10, -2 }, { 31931, 10, -4 }, { 342, 10, -2 }, { 74484, 10, -4 }, { 67383, 10, -4 }, { 52535, 10, -4 }, { 43142, 10, -4 }, { 15707, 10, -4 }, { 81681, 10, -4 }, { 88783, 10, -4 }, { 14417, 10, -4 }, { 22414, 10, -4 }, { 97346, 10, -4 } }, y { { -10212, 10, -4 }, { -34227, 10, -4 }, { 713, 10, -3 }, { 18932, 10, -4 }, { -553, 10, -4 }, { 9106, 10, -4 }, { -8499, 10, -4 }, { 5995, 10, -4 }, { -2206, 10, -4 }, { -9209, 10, -4 }, { 28932, 10, -4 }, { 23932, 10, -4 }, { -3618, 10, -4 }, { 15516, 10, -4 }, { -1961, 10, -3 }, { -8039, 10, -4 }, { 14993, 10, -4 }, { -24249, 10, -4 }, { -18424, 10, -4 }, { 2338, 10, -3 }, { 31766, 10, -4 }, { 2907, 10, -4 }, { -13363, 10, -4 }, { -12858, 10, -4 }, { 12195, 10, -4 }, { 6833, 10, -4 }, { -7406, 10, -4 }, { 609, 10, -4 }, { 28932, 10, -4 }, { 35132, 10, -4 }, { 28932, 10, -4 }, { 29302, 10, -4 }, { 27032, 10, -4 }, { 18563, 10, -4 }, { 21558, 10, -4 }, { 17939, 10, -4 }, { -14596, 10, -4 }, { -23018, 10, -4 }, { -4513, 10, -4 }, { 8952, 10, -4 }, { 12571, 10, -4 }, { -2112, 10, -3 }, { -36966, 10, -4 }, { 36966, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 10, 10, 13, 15, 16, 18 }, aid2 { 1, 8, 13, 15, 16, 18, 19, 19 } } } } } }, 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 { 451, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 2 }, { 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 '00000371E07A30000000000000000000000000000000000000003C60 80000000160000C10000001E00000800000E6CC19804320683000200C01A204200080200002020 000888000E088808262282911384700026C011889807D0D0F30FA000010000100000D000068400 340000000000000000'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 "10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]tri deca-2(7),3,5-triene-1,4-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 "10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]tri deca-2(7),3,5-triene-1,4-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 "10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02, 7]trideca-2(7),3,5-triene-1,4-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 "10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]tri deca-2(7),3,5-triene-1,4-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 "10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]tri deca-2(7),3,5-triene-1,4-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 "10-but-3-ynyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]tri deca-2(7),3,5-triene-1,4-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/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6- 13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YEFFVIUQXXNVGG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 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 "285.172878976" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H23NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "285.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2CC3=C(C1(CCN2CCC#C)O)C=C(C=C3)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(C2CC3=C(C1(CCN2CCC#C)O)C=C(C=C3)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 { 437, 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 "285.172878976" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }