PC-Compounds ::= { { id { id cid 69684490 }, 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 }, element { 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, 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, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 25, 29, 28, 32, 23, 28, 14, 15, 17, 7, 8, 36, 37, 9, 38, 39, 10, 40, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 19, 48, 49, 20, 21, 16, 22, 18, 28, 18, 24, 23, 50, 51, 52, 53, 54, 55, 26, 56, 27, 57, 30, 58, 29, 31, 59, 26, 27, 60, 61, 62, 63, 31, 64, 65, 33, 66, 67, 34, 68, 69, 35, 70, 71, 72, 73, 74 }, order { single, single, single, single, double, 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, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 39639, 10, -4 }, { 67619, 10, -4 }, { 33426, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 41815, 10, -4 }, { 48494, 10, -4 }, { 44922, 10, -4 }, { 45387, 10, -4 }, { 38244, 10, -4 }, { 52066, 10, -4 }, { 4135, 10, -3 }, { 48959, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 34672, 10, -4 }, { 55637, 10, -4 }, { 39174, 10, -4 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 42746, 10, -4 }, { 52531, 10, -4 }, { 36067, 10, -4 }, { 62619, 10, -4 }, { 46318, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 3799, 10, -3 }, { 36346, 10, -4 }, { 52319, 10, -4 }, { 53963, 10, -4 }, { 48748, 10, -4 }, { 50391, 10, -4 }, { 41562, 10, -4 }, { 39918, 10, -4 }, { 34418, 10, -4 }, { 32774, 10, -4 }, { 55891, 10, -4 }, { 57535, 10, -4 }, { 45176, 10, -4 }, { 46819, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 48709, 10, -4 }, { 30057, 10, -4 }, { 30531, 10, -4 }, { 39286, 10, -4 }, { 61704, 10, -4 }, { 35033, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 56671, 10, -4 }, { 3, 10, 0 }, { 50143, 10, -4 }, { 51787, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 83695, 10, -4 }, { 76793, 10, -4 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 102988, 10, -4 }, { 100719, 10, -4 }, { 92249, 10, -4 } }, y { { 14192, 10, -4 }, { 64796, 10, -4 }, { 33202, 10, -4 }, { 47476, 10, -4 }, { 48088, 10, -4 }, { -4822, 10, -3 }, { -40777, 10, -4 }, { -57725, 10, -4 }, { -31272, 10, -4 }, { -65168, 10, -4 }, { -23829, 10, -4 }, { -74674, 10, -4 }, { -14324, 10, -4 }, { 51136, 10, -4 }, { 56136, 10, -4 }, { 61136, 10, -4 }, { 38583, 10, -4 }, { 64183, 10, -4 }, { -82116, 10, -4 }, { -6881, 10, -4 }, { -12261, 10, -4 }, { 46136, 10, -4 }, { 3114, 10, -3 }, { 66136, 10, -4 }, { 4687, 10, -4 }, { 2625, 10, -4 }, { -2756, 10, -4 }, { 56136, 10, -4 }, { 21635, 10, -4 }, { 51136, 10, -4 }, { 61136, 10, -4 }, { 64796, 10, -4 }, { 73456, 10, -4 }, { 73456, 10, -4 }, { 82116, 10, -4 }, { -43341, 10, -4 }, { -5114, 10, -3 }, { -45656, 10, -4 }, { -37857, 10, -4 }, { -62604, 10, -4 }, { -54805, 10, -4 }, { -26393, 10, -4 }, { -34192, 10, -4 }, { -60289, 10, -4 }, { -68088, 10, -4 }, { -28708, 10, -4 }, { -20909, 10, -4 }, { -79552, 10, -4 }, { -71753, 10, -4 }, { 33704, 10, -4 }, { 41503, 10, -4 }, { 70076, 10, -4 }, { -77976, 10, -4 }, { -86731, 10, -4 }, { -86257, 10, -4 }, { -8159, 10, -4 }, { -16876, 10, -4 }, { 39936, 10, -4 }, { 72336, 10, -4 }, { 7239, 10, -4 }, { -1478, 10, -4 }, { 16756, 10, -4 }, { 24555, 10, -4 }, { 48036, 10, -4 }, { 64236, 10, -4 }, { 5869, 10, -3 }, { 62676, 10, -4 }, { 79562, 10, -4 }, { 75577, 10, -4 }, { 6735, 10, -3 }, { 71336, 10, -4 }, { 79016, 10, -4 }, { 87486, 10, -4 }, { 85216, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 13, 13, 14, 14, 15, 16, 16, 20, 21, 22, 24, 25, 25, 30 }, aid2 { 14, 15, 20, 21, 16, 22, 18, 18, 24, 26, 27, 30, 31, 26, 27, 31 } } } } } }, 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 { 616, 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 4 }, { 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 17 }, { 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 '00000371F07A38000000000000000000000000000001600000003060 0000000000005801F400001E00000000000C0CE19E0632CEF30C1400A803A4F24C068288202722 2008D821FE6CD80E26F2C4B5BF873928E6C011D8E98798D9E39E20000000000200004000000000 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 "butyl 1-[3-(4-octylphenoxy)-2-oxo-propyl]indole-2-carboxylate" }, { 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 "1-[3-(4-octylphenoxy)-2-oxopropyl]-2-indolecarboxylic acid butyl 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 "butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylate" }, { 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 "butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylate" }, { 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 "butyl 1-[3-(4-octylphenoxy)-2-oxidanylidene-propyl]indole-2-carboxylate" }, { 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 "1-[2-keto-3-(4-octylphenoxy)propyl]indole-2-carboxylic acid butyl 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/C30H39NO4/c1-3-5-7-8-9-10-13-24-16-18-27(19-17-24 )35-23-26(32)22-31-28-15-12-11-14-25(28)21-29(31)30(33)34-20-6-4-2/h11-12,14-1 9,21H,3-10,13,20,22-23H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YBIOUXWLOWWIJS-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 { 9, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.28790873" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H39NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCC1=CC=C(C=C1)OCC(=O)CN2C3=CC=CC=C3C=C2C(=O)OCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCC1=CC=C(C=C1)OCC(=O)CN2C3=CC=CC=C3C=C2C(=O)OCCCC" }, { 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 { 575, 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 "477.28790873" } }, count { heavy-atom 35, 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 } } }