PC-Compounds ::= { { id { id cid 66989177 }, 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, 1, 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, 16, 16, 16, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42 }, aid2 { 18, 29, 17, 18, 26, 32, 21, 35, 41, 13, 14, 22, 9, 12, 16, 18, 10, 43, 44, 11, 13, 14, 17, 19, 45, 46, 21, 20, 17, 23, 24, 25, 47, 48, 49, 50, 51, 52, 26, 53, 28, 27, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 27, 64, 30, 31, 65, 66, 67, 33, 68, 34, 69, 36, 70, 71, 35, 72, 35, 73, 37, 38, 39, 74, 40, 75, 42, 76, 42, 77, 78, 79, 80, 81 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 16, below 18, 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 { { 131901, 10, -4 }, { 102976, 10, -4 }, { 123241, 10, -4 }, { 54641, 10, -4 }, { 86512, 10, -4 }, { 132331, 10, -4 }, { 80622, 10, -4 }, { 11458, 10, -3 }, { 10592, 10, -3 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 11958, 10, -3 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 86512, 10, -4 }, { 10958, 10, -3 }, { 93191, 10, -4 }, { 123241, 10, -4 }, { 12958, 10, -3 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 71962, 10, -4 }, { 79834, 10, -4 }, { 93955, 10, -4 }, { 79069, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 140561, 10, -4 }, { 106082, 10, -4 }, { 109654, 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 }, { 1038, 10, -2 }, { 104315, 10, -4 }, { 113754, 10, -4 }, { 120657, 10, -4 }, { 11495, 10, -3 }, { 10648, 10, -3 }, { 104211, 10, -4 }, { 12958, 10, -3 }, { 13578, 10, -3 }, { 12958, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84448, 10, -4 }, { 75693, 10, -4 }, { 75219, 10, -4 }, { 98096, 10, -4 }, { 9857, 10, -3 }, { 89815, 10, -4 }, { 74928, 10, -4 }, { 74454, 10, -4 }, { 8321, 10, -3 }, { 57932, 10, -4 }, { 143661, 10, -4 }, { 14593, 10, -3 }, { 137461, 10, -4 }, { 101942, 10, -4 }, { 107728, 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 { { 6434, 10, -4 }, { 21049, 10, -4 }, { 21434, 10, -4 }, { 11434, 10, -4 }, { -23562, 10, -4 }, { -24367, 10, -4 }, { -3566, 10, -4 }, { 6434, 10, -4 }, { 1434, 10, -4 }, { 1434, 10, -4 }, { 9481, 10, -4 }, { -2226, 10, -4 }, { -6613, 10, -4 }, { 6434, 10, -4 }, { 2643, 10, -3 }, { 15094, 10, -4 }, { 18986, 10, -4 }, { 11434, 10, -4 }, { -2226, 10, -4 }, { 11434, 10, -4 }, { -16119, 10, -4 }, { -8566, 10, -4 }, { 33872, 10, -4 }, { 33108, 10, -4 }, { 19751, 10, -4 }, { 6434, 10, -4 }, { -3566, 10, -4 }, { -18181, 10, -4 }, { 11434, 10, -4 }, { -27686, 10, -4 }, { -10738, 10, -4 }, { 6434, 10, -4 }, { -29748, 10, -4 }, { -128, 10, -2 }, { -22305, 10, -4 }, { 11434, 10, -4 }, { 6434, 10, -4 }, { 21434, 10, -4 }, { 11434, 10, -4 }, { 26434, 10, -4 }, { -33872, 10, -4 }, { 21434, 10, -4 }, { -4392, 10, -4 }, { 7423, 10, -4 }, { -4347, 10, -4 }, { -8332, 10, -4 }, { 18194, 10, -4 }, { 20464, 10, -4 }, { 11994, 10, -4 }, { -8426, 10, -4 }, { -2226, 10, -4 }, { 3974, 10, -4 }, { 17634, 10, -4 }, { -14766, 10, -4 }, { 38013, 10, -4 }, { 38487, 10, -4 }, { 29732, 10, -4 }, { 28493, 10, -4 }, { 37249, 10, -4 }, { 37723, 10, -4 }, { 24366, 10, -4 }, { 1561, 10, -3 }, { 15136, 10, -4 }, { -6666, 10, -4 }, { 6065, 10, -4 }, { 14534, 10, -4 }, { 16803, 10, -4 }, { -32301, 10, -4 }, { -4845, 10, -4 }, { 1684, 10, -4 }, { 1684, 10, -4 }, { -35641, 10, -4 }, { -8185, 10, -4 }, { 234, 10, -4 }, { 24534, 10, -4 }, { 8334, 10, -4 }, { 32634, 10, -4 }, { -35799, 10, -4 }, { -39766, 10, -4 }, { -31946, 10, -4 }, { 24534, 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, 22, 26, 28, 28, 30, 31, 33, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 13, 14, 22, 16, 11, 13, 14, 20, 26, 27, 27, 30, 31, 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 { 93, 10, 1 } }, { 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 8000000000005801F400001E00000000000E0CE19E063ECEB30C1C00A803B4F74C008288203722 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]-2-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]-2-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]-2-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]-2-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]-2-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 ]-2-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/c1-8-35(5,33(39)41-7)21-27-29(32(38)34( 2,3)4)28-20-26(42-22-23-12-10-9-11-13-23)18-19-36(28)30(27)31(37)24-14-16-25(4 0-6)17-15-24/h9-20H,8,21-22H2,1-7H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SWFOYYWYAIHVDV-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 "CCC(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 "CCC(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 } } }