PC-Compounds ::= { { id { id cid 18771239 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, 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, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 13, 23, 27, 15, 18, 22, 6, 7, 10, 34, 8, 9, 11, 35, 8, 36, 37, 9, 38, 39, 40, 41, 42, 43, 12, 44, 45, 13, 46, 47, 14, 48, 49, 15, 16, 50, 51, 17, 20, 52, 53, 19, 21, 19, 23, 54, 55, 56, 57, 24, 58, 59, 25, 60, 26, 61, 62, 63, 26, 64, 65, 28, 66, 67, 29, 30, 31, 68, 32, 69, 33, 70, 33, 71, 72 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 51871, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 77654, 10, -4 }, { 71441, 10, -4 }, { 6787, 10, -3 }, { 84333, 10, -4 }, { 64763, 10, -4 }, { 81226, 10, -4 }, { 80761, 10, -4 }, { 68335, 10, -4 }, { 90546, 10, -4 }, { 5855, 10, -3 }, { 93653, 10, -4 }, { 55443, 10, -4 }, { 103438, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 106545, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 73514, 10, -4 }, { 65374, 10, -4 }, { 61731, 10, -4 }, { 67664, 10, -4 }, { 88158, 10, -4 }, { 89802, 10, -4 }, { 60937, 10, -4 }, { 59294, 10, -4 }, { 87364, 10, -4 }, { 81432, 10, -4 }, { 74623, 10, -4 }, { 80556, 10, -4 }, { 74473, 10, -4 }, { 6854, 10, -3 }, { 96684, 10, -4 }, { 90752, 10, -4 }, { 87515, 10, -4 }, { 93447, 10, -4 }, { 109576, 10, -4 }, { 103644, 10, -4 }, { 57369, 10, -4 }, { 100651, 10, -4 }, { 108471, 10, -4 }, { 112438, 10, -4 }, { 70202, 10, -4 }, { 77105, 10, -4 }, { 3732, 10, -3 }, { 81648, 10, -4 }, { 79379, 10, -4 }, { 7091, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { -1211, 10, -3 }, { 32885, 10, -4 }, { 7885, 10, -4 }, { -35245, 10, -4 }, { -16235, 10, -4 }, { -33183, 10, -4 }, { -27802, 10, -4 }, { -23678, 10, -4 }, { -18297, 10, -4 }, { -4475, 10, -3 }, { -673, 10, -3 }, { -46813, 10, -4 }, { -4667, 10, -4 }, { -56318, 10, -4 }, { 4838, 10, -4 }, { -5838, 10, -3 }, { 12885, 10, -4 }, { 17885, 10, -4 }, { 20932, 10, -4 }, { -67885, 10, -4 }, { 12885, 10, -4 }, { 2885, 10, -4 }, { 22885, 10, -4 }, { 21545, 10, -4 }, { 7885, 10, -4 }, { 17885, 10, -4 }, { 37885, 10, -4 }, { 47885, 10, -4 }, { 52885, 10, -4 }, { 52885, 10, -4 }, { 62885, 10, -4 }, { 62885, 10, -4 }, { 67885, 10, -4 }, { -3986, 10, -3 }, { -14956, 10, -4 }, { -34056, 10, -4 }, { -3938, 10, -3 }, { -32681, 10, -4 }, { -24882, 10, -4 }, { -18799, 10, -4 }, { -26598, 10, -4 }, { -17423, 10, -4 }, { -121, 10, -2 }, { -45624, 10, -4 }, { -50947, 10, -4 }, { -5856, 10, -4 }, { -533, 10, -4 }, { -45939, 10, -4 }, { -40616, 10, -4 }, { -57191, 10, -4 }, { -62514, 10, -4 }, { -57506, 10, -4 }, { -52183, 10, -4 }, { 26826, 10, -4 }, { -69811, 10, -4 }, { -73778, 10, -4 }, { -65959, 10, -4 }, { 6779, 10, -4 }, { 10765, 10, -4 }, { -3315, 10, -4 }, { 18445, 10, -4 }, { 26915, 10, -4 }, { 24645, 10, -4 }, { 4785, 10, -4 }, { 20985, 10, -4 }, { 38962, 10, -4 }, { 32059, 10, -4 }, { 49785, 10, -4 }, { 49785, 10, -4 }, { 65985, 10, -4 }, { 65985, 10, -4 }, { 74085, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 15, 17, 18, 18, 22, 23, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 15, 18, 22, 17, 19, 19, 23, 25, 26, 26, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 578, 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 0 }, { 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 11 }, { 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 '00000371F07A30000000000000000000000000000001600000003C60 8000000000005801F000001E00000000000D0CE19E063EC6B30C1C00A803B47744048288203762 2008D821BF6CD80E26F2C4B5BB873928E4C011D8E907B8D9E39E00000000000000008000000000 000000000000000000'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-(8-benzyloxy-2-ethyl-indolizin-3-yl)-2-(4-pentylcyclohex yl)ethanone" }, { 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-(2-ethyl-8-phenylmethoxy-3-indolizinyl)-2-(4-pentylcyclo hexyl)ethanone" }, { 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-(2-ethyl-8-phenylmethoxyindolizin-3-yl)-2-(4-pentylcyclo hexyl)ethanone" }, { 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-(2-ethyl-8-phenylmethoxyindolizin-3-yl)-2-(4-pentylcyclo hexyl)ethanone" }, { 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-(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-2-(4-pentylcycl ohexyl)ethanone" }, { 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 "2-(4-amylcyclohexyl)-1-(8-benzoxy-2-ethyl-indolizin-3-yl)e thanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H39NO2/c1-3-5-7-11-23-15-17-24(18-16-23)20-28( 32)30-26(4-2)21-27-29(14-10-19-31(27)30)33-22-25-12-8-6-9-13-25/h6,8-10,12-14, 19,21,23-24H,3-5,7,11,15-18,20,22H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HHGSNQOSIBNPPM-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 { 99, 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 "445.298079487" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H39NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1CCC(CC1)CC(=O)C2=C(C=C3N2C=CC=C3OCC4=CC=CC=C4)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1CCC(CC1)CC(=O)C2=C(C=C3N2C=CC=C3OCC4=CC=CC=C4)CC" }, { 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 { 307, 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 "445.298079487" } }, count { heavy-atom 33, 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 } } }