PC-Compounds ::= { { id { id cid 70281131 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 32, 32, 33, 33, 34, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 16, 24, 40, 33, 37, 24, 6, 8, 12, 7, 10, 11, 42, 43, 9, 14, 10, 16, 44, 13, 45, 46, 18, 47, 24, 48, 49, 19, 50, 17, 22, 23, 51, 21, 20, 52, 53, 19, 54, 55, 25, 26, 27, 28, 56, 57, 58, 59, 60, 61, 30, 62, 31, 63, 35, 64, 36, 65, 30, 31, 38, 66, 67, 34, 37, 68, 69, 35, 36, 39, 70, 71, 72, 73, 74, 75, 39, 76, 77, 41, 78, 79, 80, 81, 82 }, order { double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 38, ltop 29, lbottom 76, right 39, rtop 34, rbottom 77, parity any, type planar } }, 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 { { 43211, 10, -4 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 2866, 10, -3 }, { 160166, 10, -4 }, { 49889, 10, -4 }, { 15706, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 147275, 10, -4 }, { 59674, 10, -4 }, { 169951, 10, -4 }, { 153488, 10, -4 }, { 72566, 10, -4 }, { 140596, 10, -4 }, { 144168, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 127705, 10, -4 }, { 130811, 10, -4 }, { 134383, 10, -4 }, { 101921, 10, -4 }, { 79244, 10, -4 }, { 105028, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 92136, 10, -4 }, { 11792, 10, -3 }, { 114813, 10, -4 }, { 85458, 10, -4 }, { 88564, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 2866, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 2866, 10, -3 }, { 162093, 10, -4 }, { 157265, 10, -4 }, { 163198, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 17123, 10, -3 }, { 176018, 10, -4 }, { 168673, 10, -4 }, { 158103, 10, -4 }, { 149347, 10, -4 }, { 148873, 10, -4 }, { 142522, 10, -4 }, { 148309, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 126671, 10, -4 }, { 132457, 10, -4 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 104822, 10, -4 }, { 9889, 10, -3 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 9193, 10, -3 }, { 85998, 10, -4 }, { 113779, 10, -4 }, { 118954, 10, -4 }, { 91596, 10, -4 }, { 85663, 10, -4 }, { 82671, 10, -4 }, { 9049, 10, -3 }, { 94458, 10, -4 } }, y { { 9304, 10, -4 }, { -56379, 10, -4 }, { 1011, 10, -3 }, { -39431, 10, -4 }, { -20692, 10, -4 }, { -23739, 10, -4 }, { -33244, 10, -4 }, { -10692, 10, -4 }, { -7644, 10, -4 }, { -15692, 10, -4 }, { -35306, 10, -4 }, { -25692, 10, -4 }, { -44812, 10, -4 }, { -5692, 10, -4 }, { 60503, 10, -4 }, { 1861, 10, -4 }, { 50998, 10, -4 }, { -20692, 10, -4 }, { -10692, 10, -4 }, { 48936, 10, -4 }, { 3923, 10, -4 }, { 62566, 10, -4 }, { 67946, 10, -4 }, { -46874, 10, -4 }, { 56379, 10, -4 }, { 39431, 10, -4 }, { 13428, 10, -4 }, { -352, 10, -3 }, { 44812, 10, -4 }, { 54317, 10, -4 }, { 37369, 10, -4 }, { 21677, 10, -4 }, { 8047, 10, -4 }, { 31182, 10, -4 }, { 1549, 10, -3 }, { -1458, 10, -4 }, { 19615, 10, -4 }, { 42749, 10, -4 }, { 33244, 10, -4 }, { -58441, 10, -4 }, { -67946, 10, -4 }, { -34118, 10, -4 }, { -39441, 10, -4 }, { -15692, 10, -4 }, { -34433, 10, -4 }, { -2911, 10, -3 }, { -31892, 10, -4 }, { -45685, 10, -4 }, { -51008, 10, -4 }, { 508, 10, -4 }, { 66397, 10, -4 }, { 44802, 10, -4 }, { 50125, 10, -4 }, { -23792, 10, -4 }, { -7592, 10, -4 }, { 56499, 10, -4 }, { 63844, 10, -4 }, { 68632, 10, -4 }, { 72087, 10, -4 }, { 72561, 10, -4 }, { 63806, 10, -4 }, { 62272, 10, -4 }, { 34816, 10, -4 }, { 18043, 10, -4 }, { -9413, 10, -4 }, { 58932, 10, -4 }, { 31475, 10, -4 }, { 1548, 10, -3 }, { 20803, 10, -4 }, { 37379, 10, -4 }, { 32056, 10, -4 }, { 21384, 10, -4 }, { -6073, 10, -4 }, { 25811, 10, -4 }, { 20488, 10, -4 }, { 47364, 10, -4 }, { 2863, 10, -3 }, { -57568, 10, -4 }, { -52245, 10, -4 }, { -69873, 10, -4 }, { -7384, 10, -3 }, { -6602, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 5, 5, 5, 6, 8, 8, 9, 12, 14, 18, 20, 20, 21, 21, 25, 26, 27, 28, 29, 29, 33, 33, 38 }, aid2 { 6, 8, 12, 10, 9, 14, 10, 18, 19, 19, 25, 26, 27, 28, 30, 31, 35, 36, 30, 31, 35, 36, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 808, 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 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 '00000371F07E38000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000D0CE19E063ECEB30C1C00A803B4F74C008288203522 2008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C79CDDE3DE6000000000000000C000000000 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-[5-(4-isobutylphenyl)pent-4-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-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]phenyl] -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-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indolizin-3-yl]buta noate" }, { 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-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]benzoyl]indolizin-3-yl]buta noate" }, { 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-[5-[4-(2-methylpropyl)phenyl]pent-4-enoxy]phenyl]carbonylindolizin-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-[5-(4-isobutylphenyl)pent-4-enoxy]benzoyl]indolizi n-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/C36H41NO4/c1-4-40-35(38)14-10-12-31-26-33(34-13-7 -8-23-37(31)34)36(39)30-19-21-32(22-20-30)41-24-9-5-6-11-28-15-17-29(18-16-28) 25-27(2)3/h6-8,11,13,15-23,26-27H,4-5,9-10,12,14,24-25H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VVCUABPVKJTFBH-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 { 92, 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 "551.30355879" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H41NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "551.7" }, { 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)OCCCC=CC4= 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)OCCCC=CC4= 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 "551.30355879" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }