PC-Compounds ::= { { id { id cid 70692365 }, 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 { s, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 25, 26, 26, 27, 28, 29, 29 }, aid2 { 24, 28, 22, 29, 23, 29, 19, 9, 10, 13, 11, 12, 38, 14, 19, 41, 20, 24, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 39, 18, 40, 18, 42, 43, 20, 28, 24, 25, 26, 23, 25, 27, 44, 27, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, 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, 49 }, conformers { { x { { 8044, 10, -3 }, { 116928, 10, -4 }, { 116928, 10, -4 }, { 51646, 10, -4 }, { 3808, 10, -3 }, { 46215, 10, -4 }, { 49836, 10, -4 }, { 7235, 10, -3 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 52092, 10, -4 }, { 3627, 10, -3 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 55714, 10, -4 }, { 65659, 10, -4 }, { 90146, 10, -4 }, { 107466, 10, -4 }, { 107466, 10, -4 }, { 81486, 10, -4 }, { 98806, 10, -4 }, { 90146, 10, -4 }, { 98806, 10, -4 }, { 70659, 10, -4 }, { 122765, 10, -4 }, { 47593, 10, -4 }, { 54041, 10, -4 }, { 27062, 10, -4 }, { 27895, 10, -4 }, { 57233, 10, -4 }, { 56399, 10, -4 }, { 36702, 10, -4 }, { 30254, 10, -4 }, { 48736, 10, -4 }, { 20423, 10, -4 }, { 39467, 10, -4 }, { 52357, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 }, { 98806, 10, -4 }, { 84776, 10, -4 }, { 98806, 10, -4 }, { 68137, 10, -4 }, { 127373, 10, -4 }, { 127373, 10, -4 } }, y { { -5317, 10, -4 }, { -17215, 10, -4 }, { -33309, 10, -4 }, { -22079, 10, -4 }, { 11327, 10, -4 }, { 29598, 10, -4 }, { -4853, 10, -4 }, { -1933, 10, -3 }, { 12372, 10, -4 }, { 19417, 10, -4 }, { 21508, 10, -4 }, { 28553, 10, -4 }, { 2192, 10, -4 }, { -5898, 10, -4 }, { 1146, 10, -4 }, { -15034, 10, -4 }, { -7989, 10, -4 }, { -16079, 10, -4 }, { -12943, 10, -4 }, { -11898, 10, -4 }, { -20262, 10, -4 }, { -20262, 10, -4 }, { -30262, 10, -4 }, { -15262, 10, -4 }, { -15262, 10, -4 }, { -30262, 10, -4 }, { -35262, 10, -4 }, { -3238, 10, -4 }, { -25262, 10, -4 }, { 6188, 10, -4 }, { 10873, 10, -4 }, { 22884, 10, -4 }, { 14958, 10, -4 }, { 18041, 10, -4 }, { 25968, 10, -4 }, { 34738, 10, -4 }, { 30053, 10, -4 }, { 35262, 10, -4 }, { 6162, 10, -4 }, { -2005, 10, -3 }, { 811, 10, -4 }, { -8637, 10, -4 }, { -21743, 10, -4 }, { -9062, 10, -4 }, { -33362, 10, -4 }, { -41462, 10, -4 }, { 2426, 10, -4 }, { -29409, 10, -4 }, { -21115, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 13, 13, 14, 15, 16, 17, 20, 21, 21, 22, 22, 23, 26 }, aid2 { 24, 28, 20, 24, 14, 15, 16, 17, 18, 18, 28, 25, 26, 23, 25, 27, 27 } } } } } }, 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 { 576, 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 2 }, { 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 4 }, { 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 '00000371E07BB0004000000000000000000000000001624000003C60 8000000000004801D000001E04100000000C0CC5DE07B0CF93C81408AC032572540082F8A0672A 380888B5BEFCD81D66A2E4B1BBB4302A64D411EEE887B0D0120E20000100000040204000020000 008040000000000000'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 "2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)thiazol e-4-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 "2-(1,3-benzodioxol-5-yl)-N-[2-(1-piperazinyl)phenyl]-4-thi azolecarboxamide" }, { 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-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl) -1,3-thiazole-4-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 "2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-th iazole-4-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 "2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-th iazole-4-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 "2-(1,3-benzodioxol-5-yl)-N-(2-piperazinophenyl)thiazole-4- carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20N4O3S/c26-20(23-15-3-1-2-4-17(15)25-9-7-22- 8-10-25)16-12-29-21(24-16)14-5-6-18-19(11-14)28-13-27-18/h1-6,11-12,22H,7-10,1 3H2,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ALHRGDKXPLURKC-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 { 31, 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 "408.12561169" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=CC=CC=C2NC(=O)C3=CSC(=N3)C4=CC5=C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=CC=CC=C2NC(=O)C3=CSC(=N3)C4=CC5=C(C=C4)OCO5" }, { 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 { 104, 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 "408.12561169" } }, 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 } } }