PC-Compounds ::= { { id { id cid 66989342 }, 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 }, element { o, o, o, o, o, o, n, 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, 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, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 17, 17, 17, 18, 18, 18, 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, 34, 34, 35, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41, 42, 42, 42 }, aid2 { 16, 19, 31, 19, 26, 32, 25, 33, 38, 13, 15, 24, 36, 39, 11, 17, 18, 19, 11, 12, 13, 43, 44, 15, 16, 25, 16, 21, 22, 23, 20, 45, 46, 47, 48, 49, 50, 26, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 27, 61, 28, 27, 62, 29, 30, 33, 63, 34, 64, 65, 66, 67, 36, 68, 69, 35, 35, 70, 71, 37, 40, 72, 73, 74, 75, 41, 42, 41, 76, 77, 78, 79, 80 }, order { double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, double, 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, 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 }, conformers { { x { { 102976, 10, -4 }, { 131901, 10, -4 }, { 123241, 10, -4 }, { 54641, 10, -4 }, { 86512, 10, -4 }, { 118974, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 11458, 10, -3 }, { 9592, 10, -3 }, { 10592, 10, -3 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 86512, 10, -4 }, { 80622, 10, -4 }, { 93191, 10, -4 }, { 11958, 10, -3 }, { 10958, 10, -3 }, { 123241, 10, -4 }, { 71962, 10, -4 }, { 79834, 10, -4 }, { 93955, 10, -4 }, { 79069, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 102976, 10, -4 }, { 106082, 10, -4 }, { 109654, 10, -4 }, { 140561, 10, -4 }, { 45981, 10, -4 }, { 115867, 10, -4 }, { 119439, 10, -4 }, { 122546, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 128759, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 1038, 10, -2 }, { 104315, 10, -4 }, { 114211, 10, -4 }, { 12268, 10, -3 }, { 12495, 10, -3 }, { 11495, 10, -3 }, { 10648, 10, -3 }, { 104211, 10, -4 }, { 71962, 10, -4 }, { 84448, 10, -4 }, { 75693, 10, -4 }, { 75219, 10, -4 }, { 98096, 10, -4 }, { 9857, 10, -3 }, { 89814, 10, -4 }, { 74928, 10, -4 }, { 74454, 10, -4 }, { 8321, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 101942, 10, -4 }, { 107728, 10, -4 }, { 143661, 10, -4 }, { 14593, 10, -3 }, { 137461, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 12358, 10, -3 }, { 128613, 10, -4 }, { 2866, 10, -3 }, { 12748, 10, -3 }, { 134826, 10, -4 }, { 130038, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 2349, 10, -3 }, { 8875, 10, -4 }, { 23875, 10, -4 }, { 13875, 10, -4 }, { -21121, 10, -4 }, { -36813, 10, -4 }, { -1125, 10, -4 }, { 23875, 10, -4 }, { 8875, 10, -4 }, { 3875, 10, -4 }, { 3875, 10, -4 }, { 11922, 10, -4 }, { -4173, 10, -4 }, { 2887, 10, -3 }, { 8875, 10, -4 }, { 21427, 10, -4 }, { 214, 10, -4 }, { 17535, 10, -4 }, { 13875, 10, -4 }, { 13875, 10, -4 }, { 36313, 10, -4 }, { 35549, 10, -4 }, { 22192, 10, -4 }, { -6125, 10, -4 }, { -13678, 10, -4 }, { 8875, 10, -4 }, { -1125, 10, -4 }, { -1574, 10, -3 }, { -25245, 10, -4 }, { -8297, 10, -4 }, { 13875, 10, -4 }, { 8875, 10, -4 }, { -27307, 10, -4 }, { -10359, 10, -4 }, { -19864, 10, -4 }, { 13875, 10, -4 }, { 8875, 10, -4 }, { -38875, 10, -4 }, { 28875, 10, -4 }, { 13875, 10, -4 }, { 23875, 10, -4 }, { 38875, 10, -4 }, { -1951, 10, -4 }, { 9863, 10, -4 }, { -2886, 10, -4 }, { -5155, 10, -4 }, { 3314, 10, -4 }, { 20635, 10, -4 }, { 22904, 10, -4 }, { 14435, 10, -4 }, { 20075, 10, -4 }, { 40454, 10, -4 }, { 40928, 10, -4 }, { 32173, 10, -4 }, { 30934, 10, -4 }, { 39689, 10, -4 }, { 40163, 10, -4 }, { 26806, 10, -4 }, { 18051, 10, -4 }, { 17577, 10, -4 }, { -12325, 10, -4 }, { -4225, 10, -4 }, { -2986, 10, -3 }, { -2404, 10, -4 }, { 8505, 10, -4 }, { 16975, 10, -4 }, { 19244, 10, -4 }, { 4125, 10, -4 }, { 4125, 10, -4 }, { -5744, 10, -4 }, { -21143, 10, -4 }, { 2675, 10, -4 }, { -44942, 10, -4 }, { -40153, 10, -4 }, { -32808, 10, -4 }, { 10775, 10, -4 }, { 26975, 10, -4 }, { 38875, 10, -4 }, { 45075, 10, -4 }, { 38875, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 10, 10, 12, 15, 20, 24, 26, 28, 28, 29, 30, 33, 34, 36, 37, 39, 40 }, aid2 { 13, 15, 24, 36, 39, 12, 13, 15, 20, 26, 27, 27, 29, 30, 33, 34, 35, 35, 37, 40, 41, 41 } } } } } }, 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 { 96, 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 7 }, { 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 12 }, { 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 '00000371F07F38000000000000000000000000000001600000003C58 8000000000005801FC00001E00000000000E0CE19E063ECEB30C1C00A803B4F74C048288203722 2008D821BE6CD80E26FAC4B5BB8739A8E6C019D8E9C79EDFF3FF80000100000000000000020000 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 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxybenzoyl)-7-[(6-methyl-2-pyridyl)meth oxy]indolizin-2-yl]-2,2-dimethyl-propanoate" }, { 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 "3-[1-(2,2-dimethyl-1-oxopropyl)-3-[(3-methoxyphenyl)-oxome thyl]-7-[(6-methyl-2-pyridinyl)methoxy]-2-indolizinyl]-2,2-dimethylpropanoic 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 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxybenzoyl)-7-[(6-methylpyridin-2-yl)me thoxy]indolizin-2-yl]-2,2-dimethylpropanoate" }, { 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 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxybenzoyl)-7-[(6-methylpyridin-2-yl)me thoxy]indolizin-2-yl]-2,2-dimethylpropanoate" }, { 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 3-[1-(2,2-dimethylpropanoyl)-3-(3-methoxyphenyl)carbonyl-7-[(6-methylpyridin- 2-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-propanoate" }, { 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 "3-[3-m-anisoyl-7-[(6-methyl-2-pyridyl)methoxy]-1-pivaloyl- indolizin-2-yl]-2,2-dimethyl-propionic 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/C34H38N2O6/c1-21-11-9-13-23(35-21)20-42-25-15-16- 36-27(18-25)28(31(38)33(2,3)4)26(19-34(5,6)32(39)41-8)29(36)30(37)22-12-10-14- 24(17-22)40-7/h9-18H,19-20H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ULUHUJOKNXZBIH-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 { 71, 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 "570.27298694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H38N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "570.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CC=C1)COC2=CC3=C(C(=C(N3C=C2)C(=O)C4=CC(=CC=C4)OC) CC(C)(C)C(=O)OC)C(=O)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CC=C1)COC2=CC3=C(C(=C(N3C=C2)C(=O)C4=CC(=CC=C4)OC) CC(C)(C)C(=O)OC)C(=O)C(C)(C)C" }, { 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 { 962, 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 "570.27298694" } }, count { heavy-atom 42, 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 } } }