PC-Compounds ::= { { id { id cid 54567390 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39 }, aid2 { 6, 25, 26, 40, 81, 40, 15, 18, 31, 7, 9, 41, 8, 42, 43, 10, 44, 45, 19, 20, 17, 46, 47, 13, 14, 48, 49, 15, 16, 21, 27, 28, 50, 22, 23, 29, 24, 51, 52, 32, 53, 54, 21, 26, 22, 55, 23, 56, 57, 58, 59, 33, 60, 61, 34, 35, 30, 62, 63, 64, 65, 66, 67, 38, 68, 36, 37, 39, 69, 70, 71, 72, 40, 73, 74, 36, 75, 37, 76, 77, 78, 39, 79, 80 }, order { 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, single, single, double, single, single, single, single, single, double, single, 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, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 41, 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 { { 8903, 10, -3 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 92136, 10, -4 }, { 85458, 10, -4 }, { 88564, 10, -4 }, { 101921, 10, -4 }, { 81886, 10, -4 }, { 131276, 10, -4 }, { 46783, 10, -4 }, { 134383, 10, -4 }, { 121491, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 84993, 10, -4 }, { 46783, 10, -4 }, { 105028, 10, -4 }, { 1086, 10, -2 }, { 52619, 10, -4 }, { 114813, 10, -4 }, { 118385, 10, -4 }, { 59674, 10, -4 }, { 79244, 10, -4 }, { 49889, 10, -4 }, { 144168, 10, -4 }, { 127705, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 78314, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 96277, 10, -4 }, { 81632, 10, -4 }, { 79988, 10, -4 }, { 9239, 10, -3 }, { 94034, 10, -4 }, { 7806, 10, -3 }, { 76417, 10, -4 }, { 137415, 10, -4 }, { 131482, 10, -4 }, { 136309, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 88818, 10, -4 }, { 90462, 10, -4 }, { 100887, 10, -4 }, { 106674, 10, -4 }, { 58819, 10, -4 }, { 116739, 10, -4 }, { 122525, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 14289, 10, -3 }, { 150235, 10, -4 }, { 145447, 10, -4 }, { 12309, 10, -3 }, { 123564, 10, -4 }, { 132319, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 737, 10, -2 }, { 74174, 10, -4 }, { 82929, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 81739, 10, -4 } }, y { { -8461, 10, -4 }, { -7656, 10, -4 }, { 58027, 10, -4 }, { 41079, 10, -4 }, { 1234, 10, -3 }, { -17966, 10, -4 }, { -2541, 10, -3 }, { -34915, 10, -4 }, { -20029, 10, -4 }, { -42358, 10, -4 }, { -26215, 10, -4 }, { 25387, 10, -4 }, { -3572, 10, -3 }, { -24153, 10, -4 }, { 2234, 10, -3 }, { 34893, 10, -4 }, { -51863, 10, -4 }, { 9293, 10, -4 }, { -29534, 10, -4 }, { -12586, 10, -4 }, { 1734, 10, -3 }, { -31596, 10, -4 }, { -14648, 10, -4 }, { 36955, 10, -4 }, { -6399, 10, -4 }, { -212, 10, -4 }, { -37783, 10, -4 }, { -43163, 10, -4 }, { 2734, 10, -3 }, { -2275, 10, -4 }, { 734, 10, -3 }, { -59306, 10, -4 }, { 4646, 10, -3 }, { -13842, 10, -4 }, { 3106, 10, -4 }, { -1178, 10, -3 }, { 5168, 10, -4 }, { 2234, 10, -3 }, { 1234, 10, -3 }, { 48522, 10, -4 }, { -13352, 10, -4 }, { -2053, 10, -3 }, { -2833, 10, -3 }, { -39794, 10, -4 }, { -31994, 10, -4 }, { -37479, 10, -4 }, { -45278, 10, -4 }, { -25342, 10, -4 }, { -20019, 10, -4 }, { -41614, 10, -4 }, { 41089, 10, -4 }, { 35766, 10, -4 }, { -56742, 10, -4 }, { -48943, 10, -4 }, { -34148, 10, -4 }, { -6692, 10, -4 }, { 1734, 10, -3 }, { -37489, 10, -4 }, { -10033, 10, -4 }, { 30758, 10, -4 }, { 36081, 10, -4 }, { -43849, 10, -4 }, { -39061, 10, -4 }, { -31716, 10, -4 }, { -39023, 10, -4 }, { -47778, 10, -4 }, { -47304, 10, -4 }, { 3354, 10, -3 }, { 114, 10, -3 }, { -55165, 10, -4 }, { -63921, 10, -4 }, { -63446, 10, -4 }, { 52656, 10, -4 }, { 47333, 10, -4 }, { -19735, 10, -4 }, { 7721, 10, -4 }, { -16395, 10, -4 }, { 11062, 10, -4 }, { 2544, 10, -3 }, { 924, 10, -3 }, { 59306, 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 { 5, 5, 5, 6, 9, 9, 12, 12, 14, 14, 15, 18, 19, 20, 25, 25, 29, 30, 30, 31, 34, 35, 38 }, aid2 { 15, 18, 31, 7, 19, 20, 15, 21, 22, 23, 29, 21, 22, 23, 34, 35, 38, 36, 37, 39, 36, 37, 39 } } } } } }, 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 { 767, 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 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 15 }, { 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 8000000000005801F400001E00000800000D1CE19E063ECEB30C1E00A803B4F74C008288203722 2008D821BE6CD80C26F2C4B5BB867928E4C011C8E98798CDF0DE6000000000000000C000000000 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 "4-[3-[4-[1-(4-isobutylphenyl)hexoxy]benzoyl]indolizin-1-yl ]butanoic 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 "4-[3-[[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]phenyl]-oxome thyl]-1-indolizinyl]butanoic 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 "4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indoli zin-1-yl]butanoic 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 "4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indoli zin-1-yl]butanoic 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 "4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]phenyl]carbony lindolizin-1-yl]butanoic 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 "4-[3-[4-[1-(4-isobutylphenyl)hexoxy]benzoyl]indolizin-1-yl ]butyric 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/C35H41NO4/c1-4-5-6-12-33(27-16-14-26(15-17-27)23- 25(2)3)40-30-20-18-28(19-21-30)35(39)32-24-29(10-9-13-34(37)38)31-11-7-8-22-36 (31)32/h7-8,11,14-22,24-25,33H,4-6,9-10,12-13,23H2,1-3H3,(H,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZUUOSXZOHDFOMW-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 { 97, 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 "539.30355879" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H41NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "539.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC(C1=CC=C(C=C1)CC(C)C)OC2=CC=C(C=C2)C(=O)C3=CC(=C4N3C =CC=C4)CCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC(C1=CC=C(C=C1)CC(C)C)OC2=CC=C(C=C2)C(=O)C3=CC(=C4N3C =CC=C4)CCCC(=O)O" }, { 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 { 68, 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 "539.30355879" } }, count { heavy-atom 40, 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 } } }