PC-Compounds ::= { { id { id cid 67107232 }, 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 }, element { o, o, o, n, n, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 9, 10, 19, 27, 7, 8, 11, 13, 14, 20, 22, 27, 50, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 17, 18, 13, 15, 16, 19, 15, 23, 42, 21, 26, 24, 43, 25, 44, 27, 28, 45, 30, 31, 24, 25, 29, 46, 47, 48, 32, 49, 29, 51, 52, 33, 53, 54, 55, 56, 33, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 23107, 10, -4 }, { 76534, 10, -4 }, { 50286, 10, -4 }, { 36464, 10, -4 }, { 5418, 10, -3 }, { 63177, 10, -4 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 43142, 10, -4 }, { 69478, 10, -4 }, { 63642, 10, -4 }, { 5418, 10, -3 }, { 63642, 10, -4 }, { 79478, 10, -4 }, { 40035, 10, -4 }, { 52927, 10, -4 }, { 66749, 10, -4 }, { 4552, 10, -3 }, { 84479, 10, -4 }, { 56499, 10, -4 }, { 4552, 10, -3 }, { 46714, 10, -4 }, { 59605, 10, -4 }, { 84479, 10, -4 }, { 60071, 10, -4 }, { 3686, 10, -3 }, { 3686, 10, -3 }, { 94479, 10, -4 }, { 79478, 10, -4 }, { 94479, 10, -4 }, { 99479, 10, -4 }, { 43396, 10, -4 }, { 45039, 10, -4 }, { 28991, 10, -4 }, { 21415, 10, -4 }, { 30579, 10, -4 }, { 38155, 10, -4 }, { 16174, 10, -4 }, { 14531, 10, -4 }, { 65568, 10, -4 }, { 33969, 10, -4 }, { 54853, 10, -4 }, { 4552, 10, -3 }, { 4552, 10, -3 }, { 44788, 10, -4 }, { 65672, 10, -4 }, { 81378, 10, -4 }, { 69244, 10, -4 }, { 3149, 10, -3 }, { 3149, 10, -3 }, { 97578, 10, -4 }, { 84848, 10, -4 }, { 76378, 10, -4 }, { 74109, 10, -4 }, { 97578, 10, -4 }, { 105679, 10, -4 } }, y { { -47209, 10, -4 }, { 12336, 10, -4 }, { 9017, 10, -4 }, { -32322, 10, -4 }, { 2695, 10, -3 }, { -255, 10, -3 }, { -41828, 10, -4 }, { -3026, 10, -3 }, { -49271, 10, -4 }, { -37703, 10, -4 }, { -2488, 10, -3 }, { 3195, 10, -3 }, { 23903, 10, -4 }, { 3695, 10, -3 }, { 39998, 10, -4 }, { 3195, 10, -3 }, { -15374, 10, -4 }, { -26942, 10, -4 }, { 14398, 10, -4 }, { 2195, 10, -3 }, { 4061, 10, -3 }, { -9994, 10, -4 }, { 4195, 10, -3 }, { -7931, 10, -4 }, { -19499, 10, -4 }, { 2329, 10, -3 }, { 6955, 10, -4 }, { 2695, 10, -3 }, { 3695, 10, -3 }, { 4061, 10, -3 }, { 49271, 10, -4 }, { 2329, 10, -3 }, { 3195, 10, -3 }, { -46707, 10, -4 }, { -38908, 10, -4 }, { -24508, 10, -4 }, { -26984, 10, -4 }, { -55023, 10, -4 }, { -52547, 10, -4 }, { -32824, 10, -4 }, { -40624, 10, -4 }, { 45891, 10, -4 }, { -14096, 10, -4 }, { -32835, 10, -4 }, { 1575, 10, -3 }, { 4815, 10, -3 }, { -2038, 10, -4 }, { -20777, 10, -4 }, { 17921, 10, -4 }, { -3829, 10, -4 }, { 2385, 10, -3 }, { 4005, 10, -3 }, { 4598, 10, -3 }, { 52371, 10, -4 }, { 5464, 10, -3 }, { 46171, 10, -4 }, { 17921, 10, -4 }, { 3195, 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 }, aid1 { 5, 5, 5, 11, 11, 12, 12, 14, 14, 16, 16, 17, 18, 20, 21, 22, 22, 23, 26, 28, 30, 32 }, aid2 { 13, 14, 20, 17, 18, 13, 15, 15, 23, 21, 26, 24, 25, 28, 30, 24, 25, 29, 32, 29, 33, 33 } } } } } }, 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 { 686, 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C78 8100000000005801F400001E00100000000C0CE19E063EC0B3CC1C00A803B57754008280203702 2008D821B864D80A20FAC0D5B1872108609400D8C9071889C09E80008000001000000001000000 200000000000000000'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 "N-(4-morpholinophenyl)-2-[2-(o-tolyl)indolizin-3-yl]-2-oxo -acetamide" }, { 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 "2-[2-(2-methylphenyl)-3-indolizinyl]-N-[4-(4-morpholinyl)p henyl]-2-oxoacetamide" }, { 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 "2-[2-(2-methylphenyl)indolizin-3-yl]-N-(4-morpholin -4-ylphenyl)-2-oxoacetamide" }, { 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 "2-[2-(2-methylphenyl)indolizin-3-yl]-N-(4-morpholin-4-ylph enyl)-2-oxoacetamide" }, { 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 "2-[2-(2-methylphenyl)indolizin-3-yl]-N-(4-morpholin-4-ylph enyl)-2-oxidanylidene-ethanamide" }, { 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 "2-keto-N-(4-morpholinophenyl)-2-[2-(o-tolyl)indolizin-3-yl ]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H25N3O3/c1-19-6-2-3-8-23(19)24-18-22-7-4-5-13- 30(22)25(24)26(31)27(32)28-20-9-11-21(12-10-20)29-14-16-33-17-15-29/h2-13,18H, 14-17H2,1H3,(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZQFBNYIIBVREGS-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 { 53, 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 "439.18959167" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C2=C(N3C=CC=CC3=C2)C(=O)C(=O)NC4=CC=C(C=C4)N5C COCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C2=C(N3C=CC=CC3=C2)C(=O)C(=O)NC4=CC=C(C=C4)N5C COCC5" }, { 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 { 63, 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 "439.18959167" } }, count { heavy-atom 33, 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 } } }