PC-Compounds ::= { { id { id cid 24816638 }, 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 }, element { 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 28 }, aid2 { 15, 18, 23, 27, 24, 27, 12, 13, 15, 7, 9, 14, 17, 14, 18, 40, 10, 11, 29, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 19, 17, 38, 39, 20, 26, 21, 22, 23, 41, 25, 42, 24, 25, 43, 28, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, triple, double, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 55963, 10, -4 }, { 83304, 10, -4 }, { 118747, 10, -4 }, { 118747, 10, -4 }, { 50611, 10, -4 }, { 56848, 10, -4 }, { 50157, 10, -4 }, { 74644, 10, -4 }, { 54769, 10, -4 }, { 622, 10, -2 }, { 45258, 10, -4 }, { 60121, 10, -4 }, { 43179, 10, -4 }, { 65984, 10, -4 }, { 48532, 10, -4 }, { 64938, 10, -4 }, { 55157, 10, -4 }, { 83304, 10, -4 }, { 39021, 10, -4 }, { 91964, 10, -4 }, { 100625, 10, -4 }, { 91964, 10, -4 }, { 109285, 10, -4 }, { 109285, 10, -4 }, { 100625, 10, -4 }, { 29511, 10, -4 }, { 124583, 10, -4 }, { 2, 10, 0 }, { 50162, 10, -4 }, { 67949, 10, -4 }, { 65486, 10, -4 }, { 44396, 10, -4 }, { 39062, 10, -4 }, { 60984, 10, -4 }, { 66318, 10, -4 }, { 37431, 10, -4 }, { 39894, 10, -4 }, { 69546, 10, -4 }, { 52635, 10, -4 }, { 74644, 10, -4 }, { 100625, 10, -4 }, { 86595, 10, -4 }, { 100625, 10, -4 }, { 129192, 10, -4 }, { 129192, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 } }, y { { -29665, 10, -4 }, { 3022, 10, -3 }, { 18267, 10, -4 }, { 2172, 10, -4 }, { -13192, 10, -4 }, { 16152, 10, -4 }, { 23584, 10, -4 }, { 1522, 10, -3 }, { 6371, 10, -4 }, { -32, 10, -3 }, { 3281, 10, -4 }, { -10102, 10, -4 }, { -6501, 10, -4 }, { 2022, 10, -3 }, { -22973, 10, -4 }, { 30165, 10, -4 }, { 32244, 10, -4 }, { 2022, 10, -3 }, { -26064, 10, -4 }, { 1522, 10, -3 }, { 2022, 10, -3 }, { 522, 10, -3 }, { 1522, 10, -3 }, { 522, 10, -3 }, { 22, 10, -3 }, { -29154, 10, -4 }, { 1022, 10, -3 }, { -32244, 10, -4 }, { 1052, 10, -3 }, { -2643, 10, -4 }, { 4937, 10, -4 }, { 942, 10, -3 }, { 3497, 10, -4 }, { -16242, 10, -4 }, { -10318, 10, -4 }, { -4178, 10, -4 }, { -11759, 10, -4 }, { 34314, 10, -4 }, { 37908, 10, -4 }, { 902, 10, -3 }, { 2642, 10, -3 }, { 212, 10, -3 }, { -598, 10, -3 }, { 6072, 10, -4 }, { 14367, 10, -4 }, { -26348, 10, -4 }, { -3416, 10, -3 }, { -38141, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 14, 16, 20, 20, 21, 22, 23, 24 }, aid2 { 7, 14, 17, 16, 17, 21, 22, 23, 25, 24, 25 } } } } } }, 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 { 664, 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 5 }, { 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 3 }, { 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 '00000371E07BB8000000000000000000000000000001624000003C40 0000000000004801C000001E00180000000C2CC19A073FBE93C80400EA1233777400920C0325A2 001DD8213EECD89D26B2C4FD5BA4B52A7CDF13CEA987BADC12CE20000100000040004000020000 008000000000000000'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-[2-(1-but-2-ynoyl-4-piperidyl)pyrazol-3-yl]-1,3-benzodio xole-5-carboxamide" }, { 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 "N-[2-[1-(1-oxobut-2-ynyl)-4-piperidinyl]-3-pyrazolyl]-1,3- benzodioxole-5-carboxamide" }, { 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 "N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3 -benzodioxole-5-carboxamide" }, { 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 "N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzod ioxole-5-carboxamide" }, { 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 "N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzod ioxole-5-carboxamide" }, { 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 "N-[2-(1-but-2-ynoyl-4-piperidyl)pyrazol-3-yl]-piperonylami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H20N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18( 6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h4-6,9,12,15H,7-8,10-11,13H2 ,1H3,(H,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYWFRGOEKIRDGN-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 { 22, 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 "380.14845513" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC#CC(=O)N1CCC(CC1)N2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC#CC(=O)N1CCC(CC1)N2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)OCO4" }, { 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 { 857, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.14845513" } }, count { heavy-atom 28, 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 } } }