PC-Compounds ::= { { id { id cid 24892374 }, 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 }, element { s, s, 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, 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, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 21, 22, 22, 23, 23, 24, 24, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 23, 27, 25, 27, 14, 26, 17, 28, 18, 29, 20, 21, 13, 21, 35, 20, 25, 39, 11, 25, 27, 15, 16, 20, 14, 30, 31, 22, 18, 32, 17, 33, 19, 19, 34, 23, 24, 36, 37, 38, 26, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 35103, 10, -4 }, { 37891, 10, -4 }, { 45331, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 23347, 10, -4 }, { 3736, 10, -3 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 31482, 10, -4 }, { 35549, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 33292, 10, -4 }, { 30549, 10, -4 }, { 3917, 10, -3 }, { 37241, 10, -4 }, { 45981, 10, -4 }, { 46376, 10, -4 }, { 40981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 26342, 10, -4 }, { 27175, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 43526, 10, -4 }, { 24383, 10, -4 }, { 4431, 10, -3 }, { 43477, 10, -4 }, { 5135, 10, -3 }, { 35952, 10, -4 }, { 51745, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { 94, 10, -2 }, { -8201, 10, -4 }, { 55066, 10, -4 }, { -59078, 10, -4 }, { -59078, 10, -4 }, { -24078, 10, -4 }, { 2558, 10, -3 }, { 35761, 10, -4 }, { -24078, 10, -4 }, { -8201, 10, -4 }, { 131, 10, -3 }, { -39078, 10, -4 }, { 43851, 10, -4 }, { 52987, 10, -4 }, { -44078, 10, -4 }, { -44078, 10, -4 }, { -54078, 10, -4 }, { -54078, 10, -4 }, { -59078, 10, -4 }, { -29078, 10, -4 }, { 26626, 10, -4 }, { 61647, 10, -4 }, { 18536, 10, -4 }, { 69078, 10, -4 }, { -14078, 10, -4 }, { 65011, 10, -4 }, { 131, 10, -3 }, { -69078, 10, -4 }, { -69078, 10, -4 }, { 47318, 10, -4 }, { 39391, 10, -4 }, { -40978, 10, -4 }, { -40978, 10, -4 }, { -65278, 10, -4 }, { 36409, 10, -4 }, { 62295, 10, -4 }, { 15068, 10, -4 }, { 22996, 10, -4 }, { -27178, 10, -4 }, { 75143, 10, -4 }, { 68111, 10, -4 }, { -69078, 10, -4 }, { -75278, 10, -4 }, { -69078, 10, -4 }, { -69078, 10, -4 }, { -75278, 10, -4 }, { -69078, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 10, 10, 11, 12, 12, 14, 15, 16, 17, 18, 22, 24 }, aid2 { 25, 27, 14, 26, 11, 25, 27, 15, 16, 22, 18, 17, 19, 19, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 546, 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 "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07BB8006000000000000000000000000001624000003000 0000000000000001F000001E04180000000C04E5D806B31682C00448AE02A952B0009209026420 190D88818E0CC88E273284BD3B873928F5D71798A987BAF91E8E00000108000000000000021000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(2-furylmethylamino)-2-oxo-ethyl]sulfanyl-1,3,4-th iadiazol-2-yl]-3,5-dimethoxy-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[2-(2-furanylmethylamino)-2-oxoethyl]thio]-1,3,4-thi adiazol-2-yl]-3,5-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl -1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4- thiadiazol-2-yl]-3,5-dimethoxybenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]sulf anyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxy-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[2-(2-furfurylamino)-2-keto-ethyl]thio]-1,3,4-thiadi azol-2-yl]-3,5-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H18N4O5S2/c1-25-13-6-11(7-14(8-13)26-2)16(24)2 0-17-21-22-18(29-17)28-10-15(23)19-9-12-4-3-5-27-12/h3-8H,9-10H2,1-2H3,(H,19,2 3)(H,20,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QMWXRECAIPGTKM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "434.07186203" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H18N4O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 169, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "434.07186203" } }, 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 } } }