PC-Compounds ::= { { id { id cid 16576 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 9, 11, 3, 4, 10, 5, 7, 26, 6, 8, 27, 6, 28, 29, 30, 31, 9, 32, 33, 9, 34, 35, 36, 37, 38, 39, 12, 13, 40, 14, 18, 15, 19, 16, 20, 17, 21, 17, 41, 42, 43, 44, 22, 45, 23, 46, 24, 47, 25, 48, 24, 49, 25, 50, 51, 52 }, 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, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 7, below 26, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 8, below 27, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 63849, 10, -4 }, { 43621, 10, -4 }, { 35532, 10, -4 }, { 3466, 10, -3 }, { 20872, 10, -4 }, { 2, 10, 0 }, { 46054, 10, -4 }, { 54144, 10, -4 }, { 55189, 10, -4 }, { 50049, 10, -4 }, { 63849, 10, -4 }, { 5484, 10, -3 }, { 72859, 10, -4 }, { 52615, 10, -4 }, { 75084, 10, -4 }, { 5885, 10, -3 }, { 6885, 10, -3 }, { 47314, 10, -4 }, { 80385, 10, -4 }, { 4271, 10, -3 }, { 8499, 10, -3 }, { 37337, 10, -4 }, { 90362, 10, -4 }, { 3502, 10, -3 }, { 9268, 10, -3 }, { 3365, 10, -3 }, { 3419, 10, -3 }, { 21769, 10, -4 }, { 14714, 10, -4 }, { 13842, 10, -4 }, { 19102, 10, -4 }, { 49236, 10, -4 }, { 41153, 10, -4 }, { 5527, 10, -3 }, { 60339, 10, -4 }, { 60389, 10, -4 }, { 45299, 10, -4 }, { 54034, 10, -4 }, { 54798, 10, -4 }, { 69099, 10, -4 }, { 60229, 10, -4 }, { 53264, 10, -4 }, { 74436, 10, -4 }, { 6747, 10, -3 }, { 48764, 10, -4 }, { 78935, 10, -4 }, { 414, 10, -2 }, { 86299, 10, -4 }, { 32809, 10, -4 }, { 9489, 10, -3 }, { 29102, 10, -4 }, { 98597, 10, -4 } }, y { { 2846, 10, -4 }, { -27092, 10, -4 }, { -8732, 10, -4 }, { -18694, 10, -4 }, { -615, 10, -3 }, { -16112, 10, -4 }, { 1913, 10, -4 }, { -12099, 10, -4 }, { -2154, 10, -4 }, { -34752, 10, -4 }, { 12846, 10, -4 }, { 17185, 10, -4 }, { 17185, 10, -4 }, { 26934, 10, -4 }, { 26934, 10, -4 }, { 34752, 10, -4 }, { 34752, 10, -4 }, { 9983, 10, -4 }, { 9983, 10, -4 }, { 30157, 10, -4 }, { 30157, 10, -4 }, { 12976, 10, -4 }, { 12976, 10, -4 }, { 23132, 10, -4 }, { 23131, 10, -4 }, { -2825, 10, -4 }, { -12512, 10, -4 }, { -16, 10, -4 }, { -5431, 10, -4 }, { -15393, 10, -4 }, { -22247, 10, -4 }, { 7234, 10, -4 }, { 5711, 10, -4 }, { -18196, 10, -4 }, { -11858, 10, -4 }, { -5531, 10, -4 }, { -38738, 10, -4 }, { -39502, 10, -4 }, { -30767, 10, -4 }, { 9547, 10, -4 }, { 40797, 10, -4 }, { 37442, 10, -4 }, { 37442, 10, -4 }, { 40797, 10, -4 }, { 3955, 10, -4 }, { 3955, 10, -4 }, { 36218, 10, -4 }, { 36217, 10, -4 }, { 8742, 10, -4 }, { 8742, 10, -4 }, { 24982, 10, -4 }, { 24982, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 12, 12, 13, 13, 14, 15, 18, 19, 20, 21, 22, 23 }, aid2 { 5, 6, 14, 18, 15, 19, 20, 21, 22, 23, 24, 25, 24, 25 } } } } } }, 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 { 427, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07A20000000000000000000000000000001600000003C60 8000060C000000014000001E00000000000C3CE198063200830004008002204200000200002000 0008880008088808262280B11886300026C00188A80790C0E00E80000000001000000000000000 200000000000000000'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 "8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane" }, { 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 "8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane" }, { 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 "8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(1 5),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane" }, { 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 "8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane" }, { 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 "8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane" }, { 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 "8-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11 ,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-2 1-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWPODSUQWXAZNC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "333.209264485" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35" }, { 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 { 125, 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 "333.209264485" } }, count { heavy-atom 25, 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 } } }