PC-Compounds ::= { { id { id cid 66989618 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, o, o, o, 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, 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, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42 }, aid2 { 16, 17, 31, 17, 26, 32, 25, 35, 41, 13, 14, 24, 9, 12, 17, 43, 10, 44, 45, 11, 13, 14, 16, 18, 19, 46, 25, 20, 16, 21, 22, 23, 47, 48, 49, 50, 51, 52, 26, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 27, 63, 28, 27, 64, 29, 30, 33, 65, 34, 66, 67, 68, 69, 36, 70, 71, 35, 72, 35, 73, 37, 38, 39, 74, 40, 75, 42, 76, 42, 77, 78, 79, 80, 81 }, order { double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 17, below 43, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 98242, 10, -4 }, { 130638, 10, -4 }, { 124714, 10, -4 }, { 54641, 10, -4 }, { 86512, 10, -4 }, { 132331, 10, -4 }, { 80622, 10, -4 }, { 113581, 10, -4 }, { 10592, 10, -3 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 117001, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 84468, 10, -4 }, { 89752, 10, -4 }, { 122977, 10, -4 }, { 126849, 10, -4 }, { 110573, 10, -4 }, { 71962, 10, -4 }, { 79183, 10, -4 }, { 92957, 10, -4 }, { 75978, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 106082, 10, -4 }, { 109654, 10, -4 }, { 140035, 10, -4 }, { 45981, 10, -4 }, { 115867, 10, -4 }, { 119439, 10, -4 }, { 122546, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 135437, 10, -4 }, { 2, 10, 0 }, { 108502, 10, -4 }, { 104142, 10, -4 }, { 1111, 10, -2 }, { 119121, 10, -4 }, { 127925, 10, -4 }, { 132955, 10, -4 }, { 125772, 10, -4 }, { 115322, 10, -4 }, { 106588, 10, -4 }, { 105823, 10, -4 }, { 71962, 10, -4 }, { 84447, 10, -4 }, { 75907, 10, -4 }, { 7392, 10, -3 }, { 96234, 10, -4 }, { 98221, 10, -4 }, { 89681, 10, -4 }, { 72702, 10, -4 }, { 70715, 10, -4 }, { 79254, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 101942, 10, -4 }, { 107728, 10, -4 }, { 137914, 10, -4 }, { 145861, 10, -4 }, { 142155, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 117793, 10, -4 }, { 12358, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 129544, 10, -4 }, { 137364, 10, -4 }, { 141331, 10, -4 }, { 14631, 10, -4 } }, y { { 23469, 10, -4 }, { 9578, 10, -4 }, { -6698, 10, -4 }, { 10143, 10, -4 }, { -24853, 10, -4 }, { -25659, 10, -4 }, { -4857, 10, -4 }, { 6571, 10, -4 }, { 143, 10, -4 }, { 143, 10, -4 }, { 819, 10, -3 }, { 15967, 10, -4 }, { -7905, 10, -4 }, { 5143, 10, -4 }, { 26674, 10, -4 }, { 18184, 10, -4 }, { 315, 10, -3 }, { 17704, 10, -4 }, { 23628, 10, -4 }, { 10143, 10, -4 }, { 35164, 10, -4 }, { 31959, 10, -4 }, { 2139, 10, -3 }, { -9857, 10, -4 }, { -1741, 10, -3 }, { 5143, 10, -4 }, { -4857, 10, -4 }, { -19472, 10, -4 }, { -28977, 10, -4 }, { -12029, 10, -4 }, { 6158, 10, -4 }, { 5143, 10, -4 }, { -31039, 10, -4 }, { -14091, 10, -4 }, { -23596, 10, -4 }, { 10143, 10, -4 }, { 5143, 10, -4 }, { 20143, 10, -4 }, { 10143, 10, -4 }, { 25143, 10, -4 }, { -35164, 10, -4 }, { 20143, 10, -4 }, { 10127, 10, -4 }, { -5797, 10, -4 }, { -3264, 10, -4 }, { 21794, 10, -4 }, { 11598, 10, -4 }, { 18781, 10, -4 }, { 2381, 10, -3 }, { 27613, 10, -4 }, { 28377, 10, -4 }, { 19643, 10, -4 }, { 16343, 10, -4 }, { 3844, 10, -3 }, { 40427, 10, -4 }, { 31887, 10, -4 }, { 26695, 10, -4 }, { 35235, 10, -4 }, { 37222, 10, -4 }, { 26654, 10, -4 }, { 18114, 10, -4 }, { 16127, 10, -4 }, { -16057, 10, -4 }, { -7957, 10, -4 }, { -33592, 10, -4 }, { -6136, 10, -4 }, { 332, 10, -4 }, { 4038, 10, -4 }, { 11984, 10, -4 }, { 393, 10, -4 }, { 393, 10, -4 }, { -36933, 10, -4 }, { -9477, 10, -4 }, { -1057, 10, -4 }, { 23243, 10, -4 }, { 7043, 10, -4 }, { 31343, 10, -4 }, { -3709, 10, -3 }, { -41057, 10, -4 }, { -33238, 10, -4 }, { 23243, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 10, 10, 11, 14, 20, 24, 26, 28, 28, 29, 30, 33, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 13, 14, 24, 9, 11, 13, 14, 20, 26, 27, 27, 29, 30, 33, 34, 35, 35, 37, 38, 39, 40, 42, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 913, 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 6 }, { 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 13 }, { 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 '00000371F07E38000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000F0CE19E063ECEB30C1C00A803B4F74C008288203722 2008D821BE6CD80C267AC4B5BB8639A8E6C019C8E9C79CDFF3FFA0000000000000004000000000 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 "methyl 2-[[7-benzyloxy-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl] methyl]-3-methyl-butanoate" }, { 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 "2-[[1-(2,2-dimethyl-1-oxopropyl)-3-[(4-methoxyphenyl)-oxom ethyl]-7-phenylmethoxy-2-indolizinyl]methyl]-3-methylbutanoic acid methyl ester" }, { 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 "methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2 -yl]methyl]-3-methylbutanoate" }, { 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 "methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2 -yl]methyl]-3-methylbutanoate" }, { 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 "methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxyphenyl)carbonyl-7-phenylmethoxy-ind olizin-2-yl]methyl]-3-methyl-butanoate" }, { 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 "2-[(7-benzoxy-3-p-anisoyl-1-pivaloyl-indolizin-2-yl)methyl ]-3-methyl-butyric acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C35H39NO6/c1-22(2)27(34(39)41-7)20-28-30(33(38)35 (3,4)5)29-19-26(42-21-23-11-9-8-10-12-23)17-18-36(29)31(28)32(37)24-13-15-25(4 0-6)16-14-24/h8-19,22,27H,20-21H2,1-7H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FWDPULSRCCANMU-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 { 81, 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 "569.27773796" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H39NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "569.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C(= O)C4=CC=C(C=C4)OC)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C(= O)C4=CC=C(C=C4)OC)C(=O)OC" }, { 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 { 833, 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 "569.27773796" } }, count { heavy-atom 42, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }