PC-Compounds ::= { { id { id cid 53377423 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 17, 17, 8, 24, 26, 29, 25, 11, 13, 17, 23, 24, 23, 24, 25, 46, 11, 12, 30, 31, 32, 33, 13, 14, 16, 18, 34, 20, 21, 22, 19, 35, 19, 23, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 26, 27, 28, 47, 29, 48, 49 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 125756, 10, -4 }, { 109293, 10, -4 }, { 66595, 10, -4 }, { 29136, 10, -4 }, { 49839, 10, -4 }, { 112865, 10, -4 }, { 68286, 10, -4 }, { 76376, 10, -4 }, { 5165, 10, -3 }, { 112865, 10, -4 }, { 118701, 10, -4 }, { 103403, 10, -4 }, { 103403, 10, -4 }, { 94742, 10, -4 }, { 128863, 10, -4 }, { 94742, 10, -4 }, { 115971, 10, -4 }, { 86082, 10, -4 }, { 86082, 10, -4 }, { 13197, 10, -3 }, { 138368, 10, -4 }, { 119358, 10, -4 }, { 77422, 10, -4 }, { 61595, 10, -4 }, { 45772, 10, -4 }, { 35827, 10, -4 }, { 30827, 10, -4 }, { 21045, 10, -4 }, { 2, 10, 0 }, { 118239, 10, -4 }, { 110354, 10, -4 }, { 12331, 10, -3 }, { 12331, 10, -3 }, { 94742, 10, -4 }, { 94742, 10, -4 }, { 80713, 10, -4 }, { 126076, 10, -4 }, { 133896, 10, -4 }, { 137863, 10, -4 }, { 140294, 10, -4 }, { 144262, 10, -4 }, { 136442, 10, -4 }, { 117432, 10, -4 }, { 113465, 10, -4 }, { 121284, 10, -4 }, { 49128, 10, -4 }, { 33348, 10, -4 }, { 16438, 10, -4 }, { 14631, 10, -4 } }, y { { -15074, 10, -4 }, { -20455, 10, -4 }, { 26565, 10, -4 }, { 31336, 10, -4 }, { 34085, 10, -4 }, { -3507, 10, -4 }, { 10473, 10, -4 }, { 24486, 10, -4 }, { 16859, 10, -4 }, { 12588, 10, -4 }, { 454, 10, -3 }, { 954, 10, -3 }, { -46, 10, -3 }, { 1454, 10, -3 }, { -2458, 10, -3 }, { -546, 10, -3 }, { -13012, 10, -4 }, { 954, 10, -3 }, { -46, 10, -3 }, { -34085, 10, -4 }, { -21473, 10, -4 }, { -27686, 10, -4 }, { 1454, 10, -3 }, { 17904, 10, -4 }, { 24949, 10, -4 }, { 23904, 10, -4 }, { 15244, 10, -4 }, { 17323, 10, -4 }, { 27268, 10, -4 }, { 1568, 10, -3 }, { 18257, 10, -4 }, { 393, 10, -4 }, { 8688, 10, -4 }, { 2074, 10, -3 }, { -1166, 10, -3 }, { -356, 10, -3 }, { -36011, 10, -4 }, { -39978, 10, -4 }, { -32159, 10, -4 }, { -27366, 10, -4 }, { -19547, 10, -4 }, { -1558, 10, -3 }, { -21793, 10, -4 }, { -29612, 10, -4 }, { -33579, 10, -4 }, { 11195, 10, -4 }, { 958, 10, -3 }, { 13174, 10, -4 }, { 30368, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 7, 7, 8, 12, 12, 13, 14, 16, 18, 26, 27, 28 }, aid2 { 8, 24, 26, 29, 23, 24, 23, 13, 14, 16, 18, 19, 19, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 625, 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 7 }, { 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 '00000371E07BB800000000000000000000000000000162C480003000 0000000000005801F000001E00140000000C4CE19B0633DC87D81440A902AF72FE028288092522 A0298821EE6CD98E2EB2C4BDBF8F3928ECC733D8E9879897C20E08000200000200001000040000 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 "tert-butyl 5-[5-(furan-2-carbonylamino)-1,2,4-oxadiazol-3-yl]indoline-1-carboxylate" }, { 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 "5-[5-[[2-furanyl(oxo)methyl]amino]-1,2,4-oxadiazol-3-yl]-2 ,3-dihydroindole-1-carboxylic acid tert-butyl 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 "tert-butyl 5-[5-(furan-2-carbonylamino)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbox ylate" }, { 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 "tert-butyl 5-[5-(furan-2-carbonylamino)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carbox ylate" }, { 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 "tert-butyl 5-[5-(furan-2-ylcarbonylamino)-1,2,4-oxadiazol-3-yl]-2,3-dihydroindole-1-carb oxylate" }, { 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 "5-[5-(2-furoylamino)-1,2,4-oxadiazol-3-yl]indoline-1-carbo xylic acid tert-butyl 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/C20H20N4O5/c1-20(2,3)28-19(26)24-9-8-12-11-13(6-7 -14(12)24)16-21-18(29-23-16)22-17(25)15-5-4-10-27-15/h4-7,10-11H,8-9H2,1-3H3,( H,21,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OLNWZALFSWYCTO-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 { 32, 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 "396.14336975" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)C3=NOC(=N3)NC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)C3=NOC(=N3)NC(=O)C4=CC=CO4" }, { 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 { 111, 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 "396.14336975" } }, count { heavy-atom 29, 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 } } }