PC-Compounds ::= { { id { id cid 69684489 }, 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, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 29, 33, 22, 74, 22, 23, 8, 10, 14, 7, 9, 10, 8, 17, 19, 11, 36, 37, 22, 20, 38, 39, 13, 15, 40, 41, 16, 42, 43, 23, 44, 45, 18, 46, 47, 21, 48, 49, 25, 52, 24, 50, 51, 26, 53, 28, 56, 57, 27, 54, 55, 29, 30, 58, 59, 26, 60, 61, 31, 32, 62, 63, 64, 65, 66, 67, 68, 69, 34, 70, 35, 71, 34, 35, 72, 73 }, order { single, single, single, single, double, double, single, single, single, single, single, double, 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, 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, double, single, double, 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 }, { 67619, 10, -4 }, { 33426, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 43211, 10, -4 }, { 41815, 10, -4 }, { 48494, 10, -4 }, { 49889, 10, -4 }, { 44922, 10, -4 }, { 45387, 10, -4 }, { 2866, 10, -3 }, { 38244, 10, -4 }, { 2866, 10, -3 }, { 46318, 10, -4 }, { 52066, 10, -4 }, { 62619, 10, -4 }, { 43211, 10, -4 }, { 4135, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 48959, 10, -4 }, { 39639, 10, -4 }, { 46318, 10, -4 }, { 34672, 10, -4 }, { 55637, 10, -4 }, { 39174, 10, -4 }, { 42746, 10, -4 }, { 52531, 10, -4 }, { 36067, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 37742, 10, -4 }, { 39385, 10, -4 }, { 3799, 10, -3 }, { 36346, 10, -4 }, { 52319, 10, -4 }, { 53963, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 48748, 10, -4 }, { 50391, 10, -4 }, { 41562, 10, -4 }, { 39918, 10, -4 }, { 34418, 10, -4 }, { 32774, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 55891, 10, -4 }, { 57535, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 45176, 10, -4 }, { 46819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 50143, 10, -4 }, { 51787, 10, -4 }, { 30057, 10, -4 }, { 30531, 10, -4 }, { 39286, 10, -4 }, { 61704, 10, -4 }, { 35033, 10, -4 }, { 56671, 10, -4 }, { 3, 10, 0 }, { 73819, 10, -4 } }, y { { 621, 10, -3 }, { 39494, 10, -4 }, { 56814, 10, -4 }, { 25221, 10, -4 }, { 40107, 10, -4 }, { 56202, 10, -4 }, { 53154, 10, -4 }, { 43154, 10, -4 }, { 65707, 10, -4 }, { 48154, 10, -4 }, { 7315, 10, -3 }, { -56202, 10, -4 }, { -48758, 10, -4 }, { 30602, 10, -4 }, { -65707, 10, -4 }, { -39253, 10, -4 }, { 58154, 10, -4 }, { -7315, 10, -3 }, { 38154, 10, -4 }, { 82655, 10, -4 }, { -3181, 10, -3 }, { 48154, 10, -4 }, { 23159, 10, -4 }, { -82655, 10, -4 }, { 53154, 10, -4 }, { 43154, 10, -4 }, { -22305, 10, -4 }, { 90098, 10, -4 }, { 13654, 10, -4 }, { -90098, 10, -4 }, { -14862, 10, -4 }, { -20243, 10, -4 }, { -3295, 10, -4 }, { -5357, 10, -4 }, { -10738, 10, -4 }, { 62787, 10, -4 }, { 70586, 10, -4 }, { 7607, 10, -3 }, { 68271, 10, -4 }, { -51322, 10, -4 }, { -59122, 10, -4 }, { -53638, 10, -4 }, { -45838, 10, -4 }, { 25723, 10, -4 }, { 33522, 10, -4 }, { -70586, 10, -4 }, { -62787, 10, -4 }, { -34374, 10, -4 }, { -42174, 10, -4 }, { -68271, 10, -4 }, { -7607, 10, -3 }, { 64354, 10, -4 }, { 31954, 10, -4 }, { -36689, 10, -4 }, { -2889, 10, -3 }, { 79735, 10, -4 }, { 87534, 10, -4 }, { -87534, 10, -4 }, { -79735, 10, -4 }, { 56254, 10, -4 }, { 40054, 10, -4 }, { 94239, 10, -4 }, { 94713, 10, -4 }, { 85957, 10, -4 }, { 8774, 10, -4 }, { 16574, 10, -4 }, { -85957, 10, -4 }, { -94713, 10, -4 }, { -94239, 10, -4 }, { -16141, 10, -4 }, { -24858, 10, -4 }, { -742, 10, -4 }, { -9459, 10, -4 }, { 39494, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 17, 19, 25, 27, 27, 31, 32, 33, 33 }, aid2 { 8, 10, 7, 10, 8, 17, 19, 25, 26, 26, 31, 32, 34, 35, 34, 35 } } } } } }, 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 { 63, 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 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 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 16 }, { 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 0000000000005801F400001E00000800000C0CE19E0632CEF30C1600A803A4F24C068288202722 2008D821FE6CD80E26F2C4B5BF867928E6C011D8F90798D9E39EA0000000000200004000000000 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 "3-butyl-1-[3-(4-octylphenoxy)-2-oxo-propyl]indole-2-carbox ylic 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 "3-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]-2-indolecarboxy lic 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 "3-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxy lic 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 "3-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxy lic 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 "3-butyl-1-[3-(4-octylphenoxy)-2-oxidanylidene-propyl]indol e-2-carboxylic 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 "3-butyl-1-[2-keto-3-(4-octylphenoxy)propyl]indole-2-carbox ylic 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/C30H39NO4/c1-3-5-7-8-9-10-13-23-17-19-25(20-18-23 )35-22-24(32)21-31-28-16-12-11-15-26(28)27(14-6-4-2)29(31)30(33)34/h11-12,15-2 0H,3-10,13-14,21-22H2,1-2H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LHDXMYWZLCKQST-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 { 93, 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 "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)O)CCCC" }, { 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)O)CCCC" }, { 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 { 685, 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 } } }