PC-Compounds ::= { { id { id cid 18771235 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 12, 19, 22, 9, 17, 18, 5, 6, 7, 23, 6, 24, 25, 26, 27, 9, 15, 10, 11, 12, 28, 12, 13, 29, 30, 14, 31, 32, 16, 33, 34, 16, 35, 36, 17, 37, 38, 39, 19, 20, 40, 21, 21, 41, 42, 43, 44, 45 }, order { double, 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, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 59674, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 52619, 10, -4 }, { 43211, 10, -4 }, { 46783, 10, -4 }, { 33426, 10, -4 }, { 46318, 10, -4 }, { 49889, 10, -4 }, { 26747, 10, -4 }, { 39639, 10, -4 }, { 46783, 10, -4 }, { 29854, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 61014, 10, -4 }, { 69158, 10, -4 }, { 77385, 10, -4 }, { 77385, 10, -4 }, { 69158, 10, -4 }, { 41285, 10, -4 }, { 35738, 10, -4 }, { 28162, 10, -4 }, { 50143, 10, -4 }, { 51787, 10, -4 }, { 22922, 10, -4 }, { 21278, 10, -4 }, { 37326, 10, -4 }, { 44903, 10, -4 }, { 48709, 10, -4 }, { 23716, 10, -4 }, { 29648, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -11143, 10, -4 }, { 28472, 10, -4 }, { 3472, 10, -4 }, { 8472, 10, -4 }, { 3472, 10, -4 }, { 13472, 10, -4 }, { 8472, 10, -4 }, { -16524, 10, -4 }, { 425, 10, -4 }, { -14462, 10, -4 }, { -26029, 10, -4 }, { -9081, 10, -4 }, { -21904, 10, -4 }, { -33472, 10, -4 }, { 16519, 10, -4 }, { -3141, 10, -3 }, { 13472, 10, -4 }, { -1528, 10, -4 }, { 18472, 10, -4 }, { 3472, 10, -4 }, { 13472, 10, -4 }, { 33472, 10, -4 }, { 14461, 10, -4 }, { -2354, 10, -4 }, { 2395, 10, -4 }, { 14548, 10, -4 }, { 19298, 10, -4 }, { -1063, 10, -3 }, { -8709, 10, -4 }, { -11185, 10, -4 }, { -30908, 10, -4 }, { -23109, 10, -4 }, { -17025, 10, -4 }, { -24825, 10, -4 }, { -39224, 10, -4 }, { -36748, 10, -4 }, { 22412, 10, -4 }, { -32283, 10, -4 }, { -37606, 10, -4 }, { -7728, 10, -4 }, { 372, 10, -4 }, { 16572, 10, -4 }, { 38841, 10, -4 }, { 36572, 10, -4 }, { 28102, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 7, 7, 15, 17, 18, 19, 20 }, aid2 { 9, 17, 18, 9, 15, 17, 19, 20, 21, 21 } } } } } }, 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 { 414, 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 4 }, { 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 '00000371E07A30000000000000000000000018000001600000003C40 0000000000005801E000001E00000000000D0CC19E063EC6B30C1C00A803B47744048288203762 2008D821BF6CD80E26F2C4B5BB85312864C011D8E907B8D9F39E80000000000000000000000000 000000000000000000'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 "cyclohexyl-(2-cyclopropyl-8-methoxy-indolizin-3-yl)methano ne" }, { 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 "cyclohexyl-(2-cyclopropyl-8-methoxy-3-indolizinyl)methanone" }, { 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 "cyclohexyl-(2-cyclopropyl-8-methoxyindolizin-3-yl)methanone" }, { 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 "cyclohexyl-(2-cyclopropyl-8-methoxyindolizin-3-yl)methanone" }, { 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 "cyclohexyl-(2-cyclopropyl-8-methoxy-indolizin-3-yl)methano ne" }, { 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 "cyclohexyl-(2-cyclopropyl-8-methoxy-indolizin-3-yl)methano ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H23NO2/c1-22-17-8-5-11-20-16(17)12-15(13-9-10- 13)18(20)19(21)14-6-3-2-4-7-14/h5,8,11-14H,2-4,6-7,9-10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DIPCXEWTNQUKQS-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 { 55, 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 "297.172878976" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CN2C1=CC(=C2C(=O)C3CCCCC3)C4CC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CN2C1=CC(=C2C(=O)C3CCCCC3)C4CC4" }, { 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 { 307, 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 "297.172878976" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }