PC-Compounds ::= { { id { id cid 69919507 }, 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, 82 }, 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, 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, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 11, 12, 28, 38, 28, 31, 70, 31, 35, 43, 17, 18, 22, 9, 10, 11, 44, 10, 45, 46, 47, 48, 49, 50, 15, 19, 14, 16, 18, 17, 20, 16, 51, 23, 25, 28, 26, 52, 21, 53, 24, 27, 30, 54, 55, 26, 57, 29, 31, 56, 27, 58, 59, 60, 32, 61, 62, 33, 34, 36, 63, 35, 64, 37, 65, 39, 40, 41, 39, 66, 42, 67, 68, 69, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 21, top 29, bottom 31, below 56, 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, 82 }, conformers { { x { { 103916, 10, -4 }, { 98969, 10, -4 }, { 98969, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 48312, 10, -4 }, { 78133, 10, -4 }, { 116808, 10, -4 }, { 126313, 10, -4 }, { 124251, 10, -4 }, { 107023, 10, -4 }, { 94131, 10, -4 }, { 78133, 10, -4 }, { 68671, 10, -4 }, { 91024, 10, -4 }, { 8124, 10, -3 }, { 68671, 10, -4 }, { 83969, 10, -4 }, { 87453, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 8124, 10, -3 }, { 74561, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 77668, 10, -4 }, { 5135, 10, -3 }, { 93969, 10, -4 }, { 4269, 10, -3 }, { 74561, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 64776, 10, -4 }, { 77668, 10, -4 }, { 58098, 10, -4 }, { 3403, 10, -3 }, { 70989, 10, -4 }, { 108969, 10, -4 }, { 61204, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 113969, 10, -4 }, { 41634, 10, -4 }, { 116473, 10, -4 }, { 12544, 10, -3 }, { 13251, 10, -3 }, { 130003, 10, -4 }, { 120974, 10, -4 }, { 106817, 10, -4 }, { 100885, 10, -4 }, { 95165, 10, -4 }, { 89379, 10, -4 }, { 6001, 10, -3 }, { 85065, 10, -4 }, { 86709, 10, -4 }, { 4269, 10, -3 }, { 68494, 10, -4 }, { 6001, 10, -3 }, { 73527, 10, -4 }, { 45981, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 2866, 10, -3 }, { 6285, 10, -3 }, { 83734, 10, -4 }, { 72915, 10, -4 }, { 114795, 10, -4 }, { 107892, 10, -4 }, { 57063, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 4579, 10, -3 }, { 48059, 10, -4 }, { 3959, 10, -3 }, { 1086, 10, -2 }, { 117069, 10, -4 }, { 119338, 10, -4 }, { 37019, 10, -4 }, { 37493, 10, -4 }, { 46249, 10, -4 } }, y { { 2744, 10, -3 }, { -12402, 10, -4 }, { 4918, 10, -4 }, { 6258, 10, -4 }, { -8742, 10, -4 }, { -32056, 10, -4 }, { -11789, 10, -4 }, { 39007, 10, -4 }, { 35901, 10, -4 }, { 45686, 10, -4 }, { 36945, 10, -4 }, { 25378, 10, -4 }, { 4305, 10, -4 }, { 1258, 10, -4 }, { 15873, 10, -4 }, { 1381, 10, -3 }, { -8742, 10, -4 }, { -3742, 10, -4 }, { 32821, 10, -4 }, { 6258, 10, -4 }, { 1258, 10, -4 }, { -21295, 10, -4 }, { 21254, 10, -4 }, { 6258, 10, -4 }, { -13742, 10, -4 }, { 30759, 10, -4 }, { -8742, 10, -4 }, { -3742, 10, -4 }, { 16258, 10, -4 }, { -28738, 10, -4 }, { 1258, 10, -4 }, { 21258, 10, -4 }, { -26675, 10, -4 }, { -38243, 10, -4 }, { -34118, 10, -4 }, { 31258, 10, -4 }, { -45686, 10, -4 }, { -12402, 10, -4 }, { -43624, 10, -4 }, { 36258, 10, -4 }, { 36258, 10, -4 }, { -21063, 10, -4 }, { -39499, 10, -4 }, { 32816, 10, -4 }, { 29763, 10, -4 }, { 36106, 10, -4 }, { 47998, 10, -4 }, { 50949, 10, -4 }, { 43142, 10, -4 }, { 37819, 10, -4 }, { 11258, 10, -4 }, { 38714, 10, -4 }, { 12458, 10, -4 }, { -26174, 10, -4 }, { -18374, 10, -4 }, { 58, 10, -4 }, { 19975, 10, -4 }, { -19942, 10, -4 }, { 35373, 10, -4 }, { -11842, 10, -4 }, { 15181, 10, -4 }, { 22084, 10, -4 }, { 18158, 10, -4 }, { -20782, 10, -4 }, { -39521, 10, -4 }, { -51579, 10, -4 }, { -10282, 10, -4 }, { -6297, 10, -4 }, { -48238, 10, -4 }, { 3158, 10, -4 }, { 41627, 10, -4 }, { 39358, 10, -4 }, { 30889, 10, -4 }, { 30889, 10, -4 }, { 39358, 10, -4 }, { 41627, 10, -4 }, { -24163, 10, -4 }, { -26432, 10, -4 }, { -17963, 10, -4 }, { -35359, 10, -4 }, { -44114, 10, -4 }, { -4364, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 23, 24, 25, 30, 30, 33, 34, 35, 37 }, aid2 { 17, 18, 15, 19, 14, 18, 17, 20, 16, 23, 25, 26, 21, 27, 26, 29, 27, 33, 34, 35, 37, 39, 39 } } } } } }, 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 { 959, 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 1 }, { 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 14 }, { 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 '00000371F07E38000000000000000000000018000001600000003060 C000000000005801F400001E00000800000D0CE19E0632CEF30C1600A80324F24C048288202722 2008D821BE6CD80E26F2C4B5BB877928E4C011D8E907B8D9F39E88000300000200001000060000 040000000000000000'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 "2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3 -methoxyphenyl)methyl]indol-5-yl]-5-methyl-hex-4-enoic acid" }, { 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-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3 -methoxyphenyl)methyl]-5-indolyl]-5-methyl-4-hexenoic acid" }, { 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 "2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3 -methoxyphenyl)methyl]indol-5-yl]-5-methylhex-4-enoic acid" }, { 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 "2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3 -methoxyphenyl)methyl]indol-5-yl]-5-methylhex-4-enoic acid" }, { 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 "2-[3-[3-(cyclopropylmethoxy)phenyl]-2-ethoxycarbonyl-1-[(3 -methoxyphenyl)methyl]indol-5-yl]-5-methyl-hex-4-enoic acid" }, { 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-[2-carbethoxy-3-[3-(cyclopropylmethoxy)phenyl]-1-m-anisy l-indol-5-yl]-5-methyl-hex-4-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H39NO6/c1-5-42-36(40)34-33(27-9-7-11-29(19-27) 43-22-24-13-14-24)31-20-26(30(35(38)39)16-12-23(2)3)15-17-32(31)37(34)21-25-8- 6-10-28(18-25)41-4/h6-12,15,17-20,24,30H,5,13-14,16,21-22H2,1-4H3,(H,38,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BFXKQRXXYUANKE-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 { 79, 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 "581.27773796" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H39NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "581.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(C2=C(N1CC3=CC(=CC=C3)OC)C=CC(=C2)C(CC=C(C)C)C (=O)O)C4=CC(=CC=C4)OCC5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(C2=C(N1CC3=CC(=CC=C3)OC)C=CC(=C2)C(CC=C(C)C)C (=O)O)C4=CC(=CC=C4)OCC5CC5" }, { 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 { 87, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "581.27773796" } }, count { heavy-atom 43, 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 } } }