PC-Compounds ::= { { id { id cid 60158814 }, 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, f, 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, 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, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 3, 4, 7, 15, 30, 18, 24, 18, 12, 17, 13, 14, 16, 11, 21, 22, 11, 19, 13, 18, 31, 32, 33, 15, 34, 35, 36, 37, 19, 38, 39, 20, 40, 41, 21, 23, 42, 43, 25, 44, 45, 46, 47, 48, 49, 50, 26, 27, 28, 51, 29, 52, 30, 53, 30, 54 }, order { double, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 13, bottom 18, 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 { { 42483, 10, -4 }, { 25843, 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 }, { 46493, 10, -4 }, { 40258, 10, -4 }, { 60832, 10, -4 }, { 51493, 10, -4 }, { 68321, 10, -4 }, { 55199, 10, -4 }, { 42833, 10, -4 }, { 45203, 10, -4 }, { 32985, 10, -4 }, { 42833, 10, -4 }, { 85448, 10, -4 }, { 31199, 10, -4 }, { 21786, 10, -4 }, { 38828, 10, -4 }, { 2, 10, 0 }, { 37042, 10, -4 }, { 27628, 10, -4 }, { 59808, 10, -4 }, { 68314, 10, -4 }, { 66594, 10, -4 }, { 47873, 10, -4 }, { 40907, 10, -4 }, { 36392, 10, -4 }, { 34672, 10, -4 }, { 65866, 10, -4 }, { 6527, 10, -3 }, { 53614, 10, -4 }, { 57599, 10, -4 }, { 37463, 10, -4 }, { 4141, 10, -3 }, { 26785, 10, -4 }, { 31939, 10, -4 }, { 37463, 10, -4 }, { 48202, 10, -4 }, { 81582, 10, -4 }, { 90295, 10, -4 }, { 89314, 10, -4 }, { 17056, 10, -4 }, { 44664, 10, -4 }, { 14163, 10, -4 }, { 41772, 10, -4 } }, y { { -29065, 10, -4 }, { 58403, 10, -4 }, { -3129, 10, -3 }, { -38074, 10, -4 }, { -31646, 10, -4 }, { -45188, 10, -4 }, { -33403, 10, -4 }, { -11497, 10, -4 }, { 15673, 10, -4 }, { 15189, 10, -4 }, { 21306, 10, -4 }, { -29065, 10, -4 }, { -19315, 10, -4 }, { -11497, 10, -4 }, { -19315, 10, -4 }, { -2487, 10, -4 }, { -43403, 10, -4 }, { -353, 10, -2 }, { 5775, 10, -4 }, { -48403, 10, -4 }, { 6074, 10, -4 }, { 19046, 10, -4 }, { -58403, 10, -4 }, { -37881, 10, -4 }, { 28886, 10, -4 }, { 32259, 10, -4 }, { 35352, 10, -4 }, { 42098, 10, -4 }, { 45191, 10, -4 }, { 48564, 10, -4 }, { -35226, 10, -4 }, { -22005, 10, -4 }, { -14468, 10, -4 }, { -5452, 10, -4 }, { -8807, 10, -4 }, { -14468, 10, -4 }, { -22005, 10, -4 }, { -6107, 10, -4 }, { 1842, 10, -4 }, { -4923, 10, -3 }, { -42327, 10, -4 }, { -45303, 10, -4 }, { 117, 10, -3 }, { 19015, 10, -4 }, { 12935, 10, -4 }, { -61503, 10, -4 }, { -61503, 10, -4 }, { -42728, 10, -4 }, { -41747, 10, -4 }, { -33034, 10, -4 }, { 2825, 10, -3 }, { 3326, 10, -3 }, { 4419, 10, -3 }, { 492, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 19, 25, 25, 26, 27, 28, 29 }, aid2 { 11, 21, 11, 19, 18, 21, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 696, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07BB9004000000000000000000000000001600000003000 0000058000000001C000001F04084000000C28C5DE0EBE8893080402AA0334F74C70C204043192 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-allyl-5-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2,5-th iadiazepane-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-[(4-fluorophenyl)methyl]-4-triazolyl]methyl]-1,1-dio xo-2-prop-2-enyl-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-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-2-prop-2-enyl-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 5-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-2-prop-2-enyl-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 5-[[1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-1,1-bis(oxidanylide ne)-2-prop-2-enyl-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-allyl-5-[[1-(4-fluorobenzyl)triazol-4-yl]methyl]-1,1-dik eto-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/C19H24FN5O4S/c1-3-8-25-18(19(26)29-2)14-23(9-10-3 0(25,27)28)12-17-13-24(22-21-17)11-15-4-6-16(20)7-5-15/h3-7,13,18H,1,8-12,14H2 ,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NUYFVOJIYZVFCY-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 { 9, 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 "437.15330360" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24FN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { 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)N1CC=C)CC2=CN(N=N2)CC3=CC=C(C=C3)F" }, { 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)N1CC=C)CC2=CN(N=N2)CC3=CC=C(C=C3)F" }, { 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 "437.15330360" } }, 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 } } }