PC-Compounds ::= { { id { id cid 60158794 }, 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, 60 }, element { s, 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, 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, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 2, 3, 6, 13, 17, 26, 17, 11, 15, 12, 14, 16, 10, 20, 25, 10, 19, 12, 17, 34, 35, 36, 14, 37, 38, 39, 40, 18, 41, 42, 19, 43, 44, 21, 22, 20, 45, 23, 46, 24, 47, 27, 50, 27, 51, 28, 48, 49, 52, 53, 54, 55, 29, 30, 31, 56, 32, 57, 33, 58, 33, 59, 60 }, order { double, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 17, 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, 60 }, conformers { { x { { 42483, 10, -4 }, { 32734, 10, -4 }, { 38144, 10, -4 }, { 7763, 10, -3 }, { 66831, 10, -4 }, { 51493, 10, -4 }, { 56493, 10, -4 }, { 42399, 10, -4 }, { 58572, 10, -4 }, { 50661, 10, -4 }, { 60503, 10, -4 }, { 62728, 10, -4 }, { 40258, 10, -4 }, { 46493, 10, -4 }, { 51493, 10, -4 }, { 60832, 10, -4 }, { 68321, 10, -4 }, { 42833, 10, -4 }, { 55199, 10, -4 }, { 45203, 10, -4 }, { 34172, 10, -4 }, { 42833, 10, -4 }, { 25512, 10, -4 }, { 34172, 10, -4 }, { 32985, 10, -4 }, { 7912, 10, -3 }, { 25512, 10, -4 }, { 31199, 10, -4 }, { 38828, 10, -4 }, { 21786, 10, -4 }, { 37042, 10, -4 }, { 2, 10, 0 }, { 27628, 10, -4 }, { 59808, 10, -4 }, { 68314, 10, -4 }, { 66594, 10, -4 }, { 36392, 10, -4 }, { 34672, 10, -4 }, { 47873, 10, -4 }, { 40907, 10, -4 }, { 53614, 10, -4 }, { 57599, 10, -4 }, { 65866, 10, -4 }, { 6527, 10, -3 }, { 4141, 10, -3 }, { 34172, 10, -4 }, { 48202, 10, -4 }, { 26785, 10, -4 }, { 31939, 10, -4 }, { 20143, 10, -4 }, { 34172, 10, -4 }, { 85251, 10, -4 }, { 80044, 10, -4 }, { 72989, 10, -4 }, { 20143, 10, -4 }, { 44664, 10, -4 }, { 17056, 10, -4 }, { 41772, 10, -4 }, { 14163, 10, -4 }, { 26521, 10, -4 } }, y { { -21645, 10, -4 }, { -2387, 10, -3 }, { -30655, 10, -4 }, { -24226, 10, -4 }, { -37768, 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 }, { 42771, 10, -4 }, { 39678, 10, -4 }, { 5261, 10, -3 }, { 49518, 10, -4 }, { 55984, 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 }, { 26435, 10, -4 }, { 20355, 10, -4 }, { -37884, 10, -4 }, { -62184, 10, -4 }, { -15262, 10, -4 }, { -8207, 10, -4 }, { -13414, 10, -4 }, { -54084, 10, -4 }, { 4068, 10, -3 }, { 3567, 10, -3 }, { 56619, 10, -4 }, { 51609, 10, -4 }, { 62084, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 18, 18, 19, 21, 22, 23, 24, 28, 28, 29, 30, 31, 32 }, aid2 { 10, 20, 10, 19, 17, 21, 22, 20, 23, 24, 27, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 734, 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 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 8 }, { 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 '00000371E07BB8004000000000000000000000000001600000003060 0000058000000001D000001E04084000000C28C5DE06BE8893080402AA0334F74C70C204043192 0018D801B874880A602AC0D131952008628000D888071080000E00000000000000000000000000 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-benzyl-5-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-car boxylate" }, { 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 "1,1-dioxo-2-(phenylmethyl)-5-[[1-(phenylmethyl)-4-triazoly l]methyl]-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-benzyl-5-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-car boxylate" }, { 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-benzyl-5-[(1-benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-car boxylate" }, { 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 1,1-bis(oxidanylidene)-2-(phenylmethyl)-5-[[1-(phenylmethyl)-1,2,3-triazol-4- yl]methyl]-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-benzyl-5-[(1-benzyltriazol-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/C23H27N5O4S/c1-32-23(29)22-18-26(12-13-33(30,31)2 8(22)15-20-10-6-3-7-11-20)16-21-17-27(25-24-21)14-19-8-4-2-5-9-19/h2-11,17,22H ,12-16,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GYNPIGWMWJGYRW-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 { 17, 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 "469.17837553" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=CC=C2)CC3=CN(N=N3)CC4=CC=C C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=CC=C2)CC3=CN(N=N3)CC4=CC=C C=C4" }, { 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 { 106, 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 "469.17837553" } }, 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 } } }