PC-Compounds ::= { { id { id cid 62518 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 38, 5, 9, 13, 4, 6, 7, 11, 5, 12, 18, 8, 19, 9, 20, 21, 10, 14, 10, 22, 23, 24, 25, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 16, 35, 17, 36, 17, 37 }, order { 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 12, below 18, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 8, below 19, 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 }, conformers { { x { { 27976, 10, -4 }, { 67643, 10, -4 }, { 50739, 10, -4 }, { 45961, 10, -4 }, { 53327, 10, -4 }, { 63456, 10, -4 }, { 38528, 10, -4 }, { 32994, 10, -4 }, { 71227, 10, -4 }, { 30238, 10, -4 }, { 4815, 10, -3 }, { 40961, 10, -4 }, { 7309, 10, -3 }, { 37962, 10, -4 }, { 20807, 10, -4 }, { 28636, 10, -4 }, { 2, 10, 0 }, { 51135, 10, -4 }, { 53372, 10, -4 }, { 5961, 10, -3 }, { 67865, 10, -4 }, { 32944, 10, -4 }, { 26851, 10, -4 }, { 74604, 10, -4 }, { 76751, 10, -4 }, { 42162, 10, -4 }, { 46546, 10, -4 }, { 54139, 10, -4 }, { 4633, 10, -3 }, { 37861, 10, -4 }, { 35591, 10, -4 }, { 7829, 10, -3 }, { 76466, 10, -4 }, { 6789, 10, -3 }, { 43142, 10, -4 }, { 15707, 10, -4 }, { 14417, 10, -4 }, { 22414, 10, -4 } }, y { { -2954, 10, -3 }, { 11816, 10, -4 }, { 4134, 10, -4 }, { 23619, 10, -4 }, { 13793, 10, -4 }, { -3813, 10, -4 }, { -4523, 10, -4 }, { 10682, 10, -4 }, { 2481, 10, -4 }, { 1069, 10, -4 }, { -5525, 10, -4 }, { 3228, 10, -3 }, { 20203, 10, -4 }, { -14924, 10, -4 }, { -3352, 10, -4 }, { -19562, 10, -4 }, { -13737, 10, -4 }, { 27035, 10, -4 }, { 7593, 10, -4 }, { -8676, 10, -4 }, { -8171, 10, -4 }, { 16882, 10, -4 }, { 1152, 10, -3 }, { -2719, 10, -4 }, { 5295, 10, -4 }, { -3921, 10, -4 }, { -11514, 10, -4 }, { -713, 10, -3 }, { 3538, 10, -3 }, { 37649, 10, -4 }, { 2918, 10, -3 }, { 16826, 10, -4 }, { 25403, 10, -4 }, { 2358, 10, -3 }, { -18331, 10, -4 }, { 174, 10, -4 }, { -16434, 10, -4 }, { -3228, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 5, 7, 7, 10, 14, 15, 16 }, aid2 { 11, 12, 8, 10, 14, 15, 16, 17, 17 } } } } } }, 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 { 305, 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 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 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 '00000371E07220000000000000000000000000000000000000003C60 80000000160000C10000001E00000800000F2CC198043206830002008002204200000200002020 000888000E088808262282911384700024C01188980790C0F00FA000010000100000D000068000 240000000000000000'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 "1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3 ,5-trien-4-ol" }, { 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 "1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3 ,5-trien-4-ol" }, { 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 "1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]tri deca-2(7),3,5-trien-4-ol" }, { 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 "1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3 ,5-trien-4-ol" }, { 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 "1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3 ,5-trien-4-ol" }, { 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 "1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3 ,5-trien-4-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2) 6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YGSVZRIZCHZUHB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 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 "231.162314293" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H21NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "231.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)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 { 235, 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 "231.162314293" } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }