PC-Compounds ::= { { id { id cid 24892038 }, 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, 50, 51, 52, 53, 54 }, element { s, s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 30, 26, 30, 14, 16, 20, 24, 20, 25, 12, 14, 15, 16, 26, 38, 10, 26, 30, 12, 13, 16, 31, 32, 33, 14, 34, 35, 17, 18, 19, 36, 22, 37, 21, 28, 23, 39, 22, 29, 40, 27, 41, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 31, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 42804, 10, -4 }, { 55405, 10, -4 }, { 95694, 10, -4 }, { 5727, 10, -3 }, { 2, 10, 0 }, { 35827, 10, -4 }, { 78093, 10, -4 }, { 71283, 10, -4 }, { 68495, 10, -4 }, { 60405, 10, -4 }, { 73093, 10, -4 }, { 70003, 10, -4 }, { 83093, 10, -4 }, { 86184, 10, -4 }, { 78093, 10, -4 }, { 67216, 10, -4 }, { 69433, 10, -4 }, { 86754, 10, -4 }, { 69433, 10, -4 }, { 29136, 10, -4 }, { 78093, 10, -4 }, { 86754, 10, -4 }, { 31215, 10, -4 }, { 21045, 10, -4 }, { 30827, 10, -4 }, { 65405, 10, -4 }, { 40725, 10, -4 }, { 60773, 10, -4 }, { 78093, 10, -4 }, { 52315, 10, -4 }, { 75908, 10, -4 }, { 64339, 10, -4 }, { 66903, 10, -4 }, { 89158, 10, -4 }, { 82445, 10, -4 }, { 64064, 10, -4 }, { 92123, 10, -4 }, { 77449, 10, -4 }, { 24317, 10, -4 }, { 92123, 10, -4 }, { 25018, 10, -4 }, { 30352, 10, -4 }, { 20397, 10, -4 }, { 14845, 10, -4 }, { 36491, 10, -4 }, { 28911, 10, -4 }, { 46921, 10, -4 }, { 41588, 10, -4 }, { 57673, 10, -4 }, { 55404, 10, -4 }, { 63873, 10, -4 }, { 71893, 10, -4 }, { 78093, 10, -4 }, { 84293, 10, -4 } }, y { { 2728, 10, -3 }, { 14679, 10, -4 }, { -23237, 10, -4 }, { -3592, 10, -4 }, { 54, 10, -1 }, { 57365, 10, -4 }, { -26025, 10, -4 }, { 6589, 10, -4 }, { 2419, 10, -3 }, { 30068, 10, -4 }, { -10636, 10, -4 }, { -20147, 10, -4 }, { -10636, 10, -4 }, { -20147, 10, -4 }, { -36025, 10, -4 }, { -2546, 10, -4 }, { -41025, 10, -4 }, { -41025, 10, -4 }, { -51025, 10, -4 }, { 49933, 10, -4 }, { -56025, 10, -4 }, { -51025, 10, -4 }, { 40152, 10, -4 }, { 63946, 10, -4 }, { 66025, 10, -4 }, { 14679, 10, -4 }, { 37062, 10, -4 }, { -56025, 10, -4 }, { -66025, 10, -4 }, { 2419, 10, -3 }, { -5112, 10, -4 }, { -17625, 10, -4 }, { -25516, 10, -4 }, { -9347, 10, -4 }, { -447, 10, -3 }, { -37925, 10, -4 }, { -37925, 10, -4 }, { 7237, 10, -4 }, { 46031, 10, -4 }, { -54125, 10, -4 }, { 39935, 10, -4 }, { 34012, 10, -4 }, { 70112, 10, -4 }, { 63946, 10, -4 }, { 68547, 10, -4 }, { 71921, 10, -4 }, { 37278, 10, -4 }, { 43201, 10, -4 }, { -50656, 10, -4 }, { -59125, 10, -4 }, { -61394, 10, -4 }, { -66025, 10, -4 }, { -72225, 10, -4 }, { -66025, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 11, 15, 15, 17, 18, 19, 21 }, aid2 { 26, 30, 10, 26, 30, 16, 17, 18, 19, 22, 21, 22 } } } } } }, 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 { 622, 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 8 }, { 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 7 }, { 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 '00000371E07BB800600000000000000000000000000162C480003000 0000000000000001C000001E04180000000D08F5D807B3D883C00408AE02255270009201026102 190D880108648899203AE0D991A62008709702CEC8071580800E88000040001000001000008000 200000000000000000'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 "1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsul fanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-pyrrolidine-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 "1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylthi o]-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide" }, { 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 "1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)e thylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-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 "1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsul fanyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-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 "1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylsul fanyl]-1,3,4-thiadiazol-2-yl]-5-oxidanylidene-pyrrolidine-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 "1-(3,4-dimethylphenyl)-N-[5-[2-(1,3-dioxolan-2-yl)ethylthi o]-1,3,4-thiadiazol-2-yl]-5-keto-pyrrolidine-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/C20H24N4O4S2/c1-12-3-4-15(9-13(12)2)24-11-14(10-1 6(24)25)18(26)21-19-22-23-20(30-19)29-8-5-17-27-6-7-28-17/h3-4,9,14,17H,5-8,10 -11H2,1-2H3,(H,21,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MHOZZHIWQMQGMA-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 "448.12389761" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)NC3=NN=C(S3)SCCC4OCCO4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)NC3=NN=C(S3)SCCC4OCCO4)C" }, { 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 { 147, 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 "448.12389761" } }, count { heavy-atom 30, 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 } } }