PC-Compounds ::= { { id { id cid 60158802 }, 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, 55, 56, 57, 58, 59 }, element { cl, s, o, o, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 29, 3, 4, 9, 16, 20, 28, 20, 31, 32, 31, 14, 18, 15, 17, 19, 13, 22, 13, 25, 30, 15, 20, 34, 35, 36, 17, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 23, 24, 25, 26, 46, 27, 47, 45, 29, 48, 29, 49, 50, 51, 52, 31, 53, 54, 33, 55, 56, 57, 58, 59 }, order { single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 20, below 34, 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, 55, 56, 57, 58, 59 }, conformers { { x { { 26266, 10, -4 }, { 51897, 10, -4 }, { 42148, 10, -4 }, { 47558, 10, -4 }, { 87044, 10, -4 }, { 76244, 10, -4 }, { 31199, 10, -4 }, { 48242, 10, -4 }, { 60907, 10, -4 }, { 65907, 10, -4 }, { 67986, 10, -4 }, { 51813, 10, -4 }, { 60075, 10, -4 }, { 69917, 10, -4 }, { 72142, 10, -4 }, { 49672, 10, -4 }, { 55907, 10, -4 }, { 60907, 10, -4 }, { 70246, 10, -4 }, { 77735, 10, -4 }, { 52247, 10, -4 }, { 64612, 10, -4 }, { 43586, 10, -4 }, { 52247, 10, -4 }, { 54617, 10, -4 }, { 34926, 10, -4 }, { 43586, 10, -4 }, { 88534, 10, -4 }, { 34926, 10, -4 }, { 42399, 10, -4 }, { 40613, 10, -4 }, { 29414, 10, -4 }, { 2, 10, 0 }, { 69222, 10, -4 }, { 77728, 10, -4 }, { 76007, 10, -4 }, { 45806, 10, -4 }, { 44086, 10, -4 }, { 57286, 10, -4 }, { 50321, 10, -4 }, { 63027, 10, -4 }, { 67013, 10, -4 }, { 7528, 10, -3 }, { 74684, 10, -4 }, { 50824, 10, -4 }, { 43586, 10, -4 }, { 57616, 10, -4 }, { 29557, 10, -4 }, { 43586, 10, -4 }, { 94665, 10, -4 }, { 89458, 10, -4 }, { 82403, 10, -4 }, { 36199, 10, -4 }, { 41353, 10, -4 }, { 35614, 10, -4 }, { 3046, 10, -3 }, { 22091, 10, -4 }, { 14163, 10, -4 }, { 17909, 10, -4 } }, y { { -54438, 10, -4 }, { -20099, 10, -4 }, { -22324, 10, -4 }, { -29108, 10, -4 }, { -2268, 10, -3 }, { -36222, 10, -4 }, { 41225, 10, -4 }, { 44318, 10, -4 }, { -24438, 10, -4 }, { -2531, 10, -4 }, { 24155, 10, -4 }, { 24639, 10, -4 }, { 30272, 10, -4 }, { -20099, 10, -4 }, { -10349, 10, -4 }, { -10349, 10, -4 }, { -2531, 10, -4 }, { -34438, 10, -4 }, { 6479, 10, -4 }, { -26334, 10, -4 }, { -39438, 10, -4 }, { 14741, 10, -4 }, { -34438, 10, -4 }, { -49438, 10, -4 }, { 1504, 10, -3 }, { -39438, 10, -4 }, { -54438, 10, -4 }, { -12792, 10, -4 }, { -49438, 10, -4 }, { 28012, 10, -4 }, { 37852, 10, -4 }, { 51064, 10, -4 }, { 54438, 10, -4 }, { -2626, 10, -3 }, { -13039, 10, -4 }, { -5502, 10, -4 }, { -5502, 10, -4 }, { -13039, 10, -4 }, { 3514, 10, -4 }, { 159, 10, -4 }, { -40264, 10, -4 }, { -33361, 10, -4 }, { 2859, 10, -4 }, { 10808, 10, -4 }, { 10136, 10, -4 }, { -28238, 10, -4 }, { -52538, 10, -4 }, { -36338, 10, -4 }, { -60638, 10, -4 }, { -13716, 10, -4 }, { -6661, 10, -4 }, { -11868, 10, -4 }, { 27981, 10, -4 }, { 21901, 10, -4 }, { 51095, 10, -4 }, { 57175, 10, -4 }, { 60274, 10, -4 }, { 56529, 10, -4 }, { 48601, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 14, 21, 21, 22, 23, 24, 26, 27 }, aid2 { 13, 22, 13, 25, 20, 23, 24, 25, 26, 27, 29, 29 } } } } } }, 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 { 773, 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 10 }, { 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 10 }, { 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 '00000371E07BB8004400000000000000000000000001600000003000 0000058000000001C000001E06084000000C2AE5DE26BE8893080402AA0334F74C70C204043197 0018D801B876880A602AC1D331972008628000D888071080000E04000000000000000800000000 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 "methyl 2-[(4-chlorophenyl)methyl]-5-[[1-(2-ethoxy-2-oxo-ethyl)triazol-4-yl]methyl]-1 ,1-dioxo-1,2,5-thiadiazepane-3-carboxylate" }, { 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-[(4-chlorophenyl)methyl]-5-[[1-(2-ethoxy-2-oxoethyl)-4-t riazolyl]methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester" }, { 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 "methyl 2-[(4-chlorophenyl)methyl]-5-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-1, 1-dioxo-1,2,5-thiadiazepane-3-carboxylate" }, { 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 "methyl 2-[(4-chlorophenyl)methyl]-5-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-1, 1-dioxo-1,2,5-thiadiazepane-3-carboxylate" }, { 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 "methyl 2-[(4-chlorophenyl)methyl]-5-[[1-(2-ethoxy-2-oxidanylidene-ethyl)-1,2,3-triaz ol-4-yl]methyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazepane-3-carboxylate" }, { 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-(4-chlorobenzyl)-5-[[1-(2-ethoxy-2-keto-ethyl)triazol-4- yl]methyl]-1,1-diketo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26ClN5O6S/c1-3-32-19(27)14-25-12-17(22-23-25) 11-24-8-9-33(29,30)26(18(13-24)20(28)31-2)10-15-4-6-16(21)7-5-15/h4-7,12,18H,3 ,8-11,13-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AJYBKIPAKBGBCO-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 { 11, 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 "499.1292324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26ClN5O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "500.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=C( C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=C( C=C3)Cl" }, { 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 { 132, 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 "499.1292324" } }, count { heavy-atom 33, 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 } } }