PC-Compounds ::= { { id { id cid 60158798 }, 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 { 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, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 2, 3, 8, 15, 19, 28, 19, 30, 31, 31, 13, 17, 14, 16, 18, 12, 22, 27, 12, 21, 14, 19, 33, 34, 35, 16, 36, 37, 38, 39, 20, 40, 41, 21, 42, 43, 23, 24, 22, 44, 25, 45, 26, 46, 29, 47, 29, 48, 30, 49, 50, 51, 52, 53, 54, 55, 56, 32, 57, 58, 59 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 19, below 33, 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 { { 51897, 10, -4 }, { 42148, 10, -4 }, { 47558, 10, -4 }, { 87044, 10, -4 }, { 76244, 10, -4 }, { 31199, 10, -4 }, { 37042, 10, -4 }, { 60907, 10, -4 }, { 65907, 10, -4 }, { 51813, 10, -4 }, { 67986, 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 }, { 54617, 10, -4 }, { 43586, 10, -4 }, { 52247, 10, -4 }, { 34926, 10, -4 }, { 43586, 10, -4 }, { 42399, 10, -4 }, { 88534, 10, -4 }, { 34926, 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 }, { 36199, 10, -4 }, { 41353, 10, -4 }, { 94665, 10, -4 }, { 89458, 10, -4 }, { 82403, 10, -4 }, { 29557, 10, -4 }, { 46813, 10, -4 }, { 41659, 10, -4 }, { 22091, 10, -4 }, { 14163, 10, -4 }, { 17909, 10, -4 } }, y { { -21645, 10, -4 }, { -2387, 10, -3 }, { -30655, 10, -4 }, { -24226, 10, -4 }, { -37768, 10, -4 }, { 39678, 10, -4 }, { 55984, 10, -4 }, { -25984, 10, -4 }, { -4077, 10, -4 }, { 23093, 10, -4 }, { 22609, 10, -4 }, { 28726, 10, -4 }, { -21645, 10, -4 }, { -11896, 10, -4 }, { -11896, 10, -4 }, { -4077, 10, -4 }, { -35984, 10, -4 }, { 4932, 10, -4 }, { -2788, 10, -3 }, { -40984, 10, -4 }, { 13195, 10, -4 }, { 13494, 10, -4 }, { -35984, 10, -4 }, { -50984, 10, -4 }, { -40984, 10, -4 }, { -55984, 10, -4 }, { 26466, 10, -4 }, { -14338, 10, -4 }, { -50984, 10, -4 }, { 36305, 10, -4 }, { 49518, 10, -4 }, { 52891, 10, -4 }, { -27806, 10, -4 }, { -14586, 10, -4 }, { -7048, 10, -4 }, { -7048, 10, -4 }, { -14586, 10, -4 }, { 1967, 10, -4 }, { -1387, 10, -4 }, { -4181, 10, -3 }, { -34907, 10, -4 }, { 1313, 10, -4 }, { 9261, 10, -4 }, { 8589, 10, -4 }, { -29784, 10, -4 }, { -54084, 10, -4 }, { -37884, 10, -4 }, { -62184, 10, -4 }, { 26435, 10, -4 }, { 20355, 10, -4 }, { -15262, 10, -4 }, { -8207, 10, -4 }, { -13414, 10, -4 }, { -54084, 10, -4 }, { 36336, 10, -4 }, { 42416, 10, -4 }, { 58728, 10, -4 }, { 54983, 10, -4 }, { 47054, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 20, 20, 21, 23, 24, 25, 26 }, aid2 { 12, 22, 12, 21, 19, 23, 24, 22, 25, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 739, 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 '00000371E07BB8004000000000000000000000000001600000003000 0000058000000001C000001E04084000000C28E5DE06BE8893080402AA0334F74C70C204043192 0018D801B874880A602AC0D131972008628000D888071080000E00000000000000000000000000 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 5-[[1-(2-acetoxyethyl)triazol-4-yl]methyl]-2-benzyl-1,1-dioxo-1,2,5-thiadiaze pane-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 "5-[[1-(2-acetyloxyethyl)-4-triazolyl]methyl]-1,1-dioxo-2-( phenylmethyl)-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 5-[[1-(2-acetyloxyethyl)triazol-4-yl]methyl]-2-benzyl-1,1-dioxo-1,2,5-thiadia zepane-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 5-[[1-(2-acetyloxyethyl)triazol-4-yl]methyl]-2-benzyl-1,1-dioxo-1,2,5-thiadia zepane-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 5-[[1-(2-acetyloxyethyl)-1,2,3-triazol-4-yl]methyl]-1,1-bis(oxidanylidene)-2- (phenylmethyl)-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 "5-[[1-(2-acetoxyethyl)triazol-4-yl]methyl]-2-benzyl-1,1-di keto-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/C20H27N5O6S/c1-16(26)31-10-8-24-14-18(21-22-24)13 -23-9-11-32(28,29)25(19(15-23)20(27)30-2)12-17-6-4-3-5-7-17/h3-7,14,19H,8-13,1 5H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WJAUGLFSXZQZQS-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 { -1, 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 "465.16820477" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H27N5O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCCN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=CC =C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCCN1C=C(N=N1)CN2CCS(=O)(=O)N(C(C2)C(=O)OC)CC3=CC=CC =C3" }, { 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 "465.16820477" } }, count { heavy-atom 32, 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 } } }