PC-Compounds ::= { { id { id cid 70282234 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 35, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 14, 31, 20, 34, 39, 34, 6, 8, 16, 7, 10, 11, 41, 42, 9, 18, 10, 20, 43, 19, 44, 45, 13, 24, 25, 46, 15, 47, 48, 17, 23, 49, 21, 22, 29, 50, 26, 27, 30, 51, 34, 52, 53, 28, 26, 54, 27, 55, 37, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 32, 33, 30, 66, 67, 35, 36, 35, 68, 36, 69, 70, 71, 38, 72, 73, 74, 40, 75, 76, 77, 78, 79 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 1, top 23, bottom 17, below 49, parity counterclockwise, 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 }, conformers { { x { { 8903, 10, -3 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 134383, 10, -4 }, { 131276, 10, -4 }, { 92136, 10, -4 }, { 121491, 10, -4 }, { 2866, 10, -3 }, { 101921, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 49889, 10, -4 }, { 114813, 10, -4 }, { 118385, 10, -4 }, { 85458, 10, -4 }, { 144168, 10, -4 }, { 127705, 10, -4 }, { 105028, 10, -4 }, { 1086, 10, -2 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 79244, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 88564, 10, -4 }, { 81886, 10, -4 }, { 85458, 10, -4 }, { 88564, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 136309, 10, -4 }, { 131482, 10, -4 }, { 137415, 10, -4 }, { 96277, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 116739, 10, -4 }, { 122525, 10, -4 }, { 79988, 10, -4 }, { 81632, 10, -4 }, { 145447, 10, -4 }, { 150235, 10, -4 }, { 14289, 10, -3 }, { 132319, 10, -4 }, { 123564, 10, -4 }, { 12309, 10, -3 }, { 100887, 10, -4 }, { 106674, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 5864, 10, -3 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 94631, 10, -4 }, { 83812, 10, -4 }, { 75819, 10, -4 }, { 91596, 10, -4 }, { 85663, 10, -4 }, { 82671, 10, -4 }, { 9049, 10, -3 }, { 94458, 10, -4 } }, y { { 21677, 10, -4 }, { 20871, 10, -4 }, { -44812, 10, -4 }, { -27864, 10, -4 }, { -9124, 10, -4 }, { -12172, 10, -4 }, { -21677, 10, -4 }, { 876, 10, -4 }, { 3923, 10, -4 }, { -4124, 10, -4 }, { -23739, 10, -4 }, { 48936, 10, -4 }, { 39431, 10, -4 }, { 31182, 10, -4 }, { 37369, 10, -4 }, { -14124, 10, -4 }, { 33244, 10, -4 }, { 5876, 10, -4 }, { -33244, 10, -4 }, { 13428, 10, -4 }, { 44812, 10, -4 }, { 27864, 10, -4 }, { 38625, 10, -4 }, { 50998, 10, -4 }, { 56379, 10, -4 }, { 42749, 10, -4 }, { 25801, 10, -4 }, { 1549, 10, -3 }, { -9124, 10, -4 }, { 876, 10, -4 }, { 19615, 10, -4 }, { 8047, 10, -4 }, { 24996, 10, -4 }, { -35306, 10, -4 }, { 1011, 10, -3 }, { 27058, 10, -4 }, { 4813, 10, -3 }, { 55573, 10, -4 }, { -46874, 10, -4 }, { -56379, 10, -4 }, { -2255, 10, -3 }, { -27874, 10, -4 }, { -4124, 10, -4 }, { -22866, 10, -4 }, { -17542, 10, -4 }, { 54829, 10, -4 }, { 33234, 10, -4 }, { 38557, 10, -4 }, { 26567, 10, -4 }, { -20324, 10, -4 }, { 12076, 10, -4 }, { -34118, 10, -4 }, { -39441, 10, -4 }, { 50705, 10, -4 }, { 23249, 10, -4 }, { 41545, 10, -4 }, { 33746, 10, -4 }, { 44932, 10, -4 }, { 52277, 10, -4 }, { 57065, 10, -4 }, { 6052, 10, -3 }, { 60994, 10, -4 }, { 52238, 10, -4 }, { 47364, 10, -4 }, { 19908, 10, -4 }, { -12224, 10, -4 }, { 3976, 10, -4 }, { 2154, 10, -4 }, { 2961, 10, -3 }, { 5495, 10, -4 }, { 32951, 10, -4 }, { 49409, 10, -4 }, { 61467, 10, -4 }, { 54295, 10, -4 }, { -46, 10, -1 }, { -40677, 10, -4 }, { -58305, 10, -4 }, { -62272, 10, -4 }, { -54453, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 8, 8, 9, 14, 15, 15, 16, 17, 17, 18, 21, 22, 28, 28, 29, 31, 31, 32, 33 }, aid2 { 6, 8, 16, 10, 9, 18, 10, 1, 21, 22, 29, 26, 27, 30, 26, 27, 32, 33, 30, 35, 36, 35, 36 } } } } } }, 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 { 795, 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 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 8000000000005801F400001E00000000000D1CE19E063ECEB30C1C00A803B4F74C008288203522 2008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C79CDDF3DE6000000000000000C000000000 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 "ethyl 4-[1-[4-[(1S)-1-(4-isobutylphenyl)but-3-enoxy]benzoyl]indolizin-3-yl]butanoate" }, { 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-[1-[[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]phe nyl]-oxomethyl]-3-indolizinyl]butanoic acid ethyl 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 "ethyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]benzoyl]indolizi n-3-yl]butanoate" }, { 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 "ethyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]benzoyl]indolizin-3-yl] butanoate" }, { 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 "ethyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]but-3-enoxy]phenyl]carbonylindolizi n-3-yl]butanoate" }, { 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-[1-[4-[(1S)-1-(4-isobutylphenyl)but-3-enoxy]benzoyl]indo lizin-3-yl]butyric acid ethyl 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/C35H39NO4/c1-5-10-33(27-16-14-26(15-17-27)23-25(3 )4)40-30-20-18-28(19-21-30)35(38)31-24-29(11-9-13-34(37)39-6-2)36-22-8-7-12-32 (31)36/h5,7-8,12,14-22,24-25,33H,1,6,9-11,13,23H2,2-4H3/t33-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MPAUTOGYWSJFJU-XIFFEERXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 89, 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 "537.28790873" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H39NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "537.7" }, { 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)CCCC1=CC(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)OC(CC=C)C4 =CC=C(C=C4)CC(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 "CCOC(=O)CCCC1=CC(=C2N1C=CC=C2)C(=O)C3=CC=C(C=C3)O[C@@H](CC =C)C4=CC=C(C=C4)CC(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 { 57, 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 "537.28790873" } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }