PC-Compounds ::= { { id { id cid 645183 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 13, 15, 10, 11, 12, 12, 13, 14, 6, 13, 15, 18, 20, 9, 10, 12, 21, 11, 22, 23, 24, 25, 26, 27, 28, 29, 30, 16, 17, 18, 19, 31, 32, 20, 33, 34 }, order { single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3675, 10, -3 }, { 46349, 10, -4 }, { 25526, 10, -4 }, { 39538, 10, -4 }, { 2366, 10, -3 }, { 2057, 10, -3 }, { 3732, 10, -3 }, { 41349, 10, -4 }, { 51349, 10, -4 }, { 38258, 10, -4 }, { 54439, 10, -4 }, { 35471, 10, -4 }, { 3366, 10, -3 }, { 49483, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 35225, 10, -4 }, { 507, 10, -2 }, { 57413, 10, -4 }, { 35158, 10, -4 }, { 32594, 10, -4 }, { 60103, 10, -4 }, { 57539, 10, -4 }, { 48835, 10, -4 }, { 55649, 10, -4 }, { 50131, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { -7168, 10, -4 }, { 43046, 10, -4 }, { 20613, 10, -4 }, { 10432, 10, -4 }, { 2342, 10, -4 }, { -7168, 10, -4 }, { -38046, 10, -4 }, { 27658, 10, -4 }, { 27658, 10, -4 }, { 37168, 10, -4 }, { 37168, 10, -4 }, { 19568, 10, -4 }, { 2342, 10, -4 }, { 9387, 10, -4 }, { -13046, 10, -4 }, { -23046, 10, -4 }, { -28046, 10, -4 }, { -28046, 10, -4 }, { -38046, 10, -4 }, { -43046, 10, -4 }, { 28628, 10, -4 }, { 21492, 10, -4 }, { 26369, 10, -4 }, { 42538, 10, -4 }, { 34647, 10, -4 }, { 34647, 10, -4 }, { 42538, 10, -4 }, { 3221, 10, -4 }, { 8739, 10, -4 }, { 15553, 10, -4 }, { -24946, 10, -4 }, { -24946, 10, -4 }, { -41146, 10, -4 }, { -49246, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 7, 8, 16, 16, 17, 19 }, aid2 { 13, 15, 6, 13, 15, 18, 20, 12, 17, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 357, 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 6 }, { 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 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 '00000371C073B0004000000000000000000000000001624000002C00 0000000000000001E000001E04080000000D00E1DA063F9093081408AE02317774009280A27102 381DD8213864988820F6E0D99186200866AB02C8C8063200000C00000000000000000000000000 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 "N-methyl-N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]tetrahydro furan-3-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-methyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-oxola necarboxamide" }, { 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-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol- 2-yl)oxolane-3-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-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3 -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-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3 -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-methyl-N-[5-(3-pyridyl)-1,3,4-thiadiazol-2-yl]tetrahydro furan-3-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/C13H14N4O2S/c1-17(12(18)10-4-6-19-8-10)13-16-15-1 1(20-13)9-3-2-5-14-7-9/h2-3,5,7,10H,4,6,8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHWXGQWOGSTQRY-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 { 6, 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 "290.08374688" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H14N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3CCOC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3CCOC3" }, { 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 { 964, 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 "290.08374688" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }