PC-Compounds ::= { { id { id cid 46903082 }, 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, 61, 62, 63, 64, 65, 66, 67 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 38, 38, 38 }, aid2 { 2, 3, 7, 13, 15, 29, 37, 35, 38, 12, 16, 14, 15, 18, 11, 23, 27, 11, 20, 15, 17, 39, 14, 40, 41, 42, 43, 19, 44, 45, 46, 47, 48, 20, 49, 50, 21, 22, 23, 24, 51, 25, 52, 53, 26, 54, 26, 55, 28, 29, 56, 57, 30, 31, 34, 32, 58, 33, 59, 35, 60, 35, 61, 36, 62, 37, 63, 64, 65, 66, 67 }, order { double, double, single, single, double, single, single, single, single, 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, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 15, bottom 17, below 39, 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, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 35749, 10, -4 }, { 26, 10, -1 }, { 3141, 10, -3 }, { 65743, 10, -4 }, { 26466, 10, -4 }, { 10538, 10, -3 }, { 44758, 10, -4 }, { 49758, 10, -4 }, { 43927, 10, -4 }, { 38469, 10, -4 }, { 35664, 10, -4 }, { 53768, 10, -4 }, { 33524, 10, -4 }, { 39758, 10, -4 }, { 55993, 10, -4 }, { 44758, 10, -4 }, { 61586, 10, -4 }, { 54097, 10, -4 }, { 53419, 10, -4 }, { 48464, 10, -4 }, { 62079, 10, -4 }, { 53419, 10, -4 }, { 51837, 10, -4 }, { 70739, 10, -4 }, { 62079, 10, -4 }, { 70739, 10, -4 }, { 44226, 10, -4 }, { 794, 10, -2 }, { 35719, 10, -4 }, { 8806, 10, -3 }, { 794, 10, -2 }, { 9672, 10, -3 }, { 8806, 10, -3 }, { 34972, 10, -4 }, { 9672, 10, -3 }, { 25257, 10, -4 }, { 2, 10, 0 }, { 10538, 10, -3 }, { 53074, 10, -4 }, { 29658, 10, -4 }, { 27938, 10, -4 }, { 41138, 10, -4 }, { 34172, 10, -4 }, { 38653, 10, -4 }, { 42638, 10, -4 }, { 57721, 10, -4 }, { 66434, 10, -4 }, { 65452, 10, -4 }, { 59131, 10, -4 }, { 58536, 10, -4 }, { 62079, 10, -4 }, { 48049, 10, -4 }, { 57789, 10, -4 }, { 76109, 10, -4 }, { 62079, 10, -4 }, { 50297, 10, -4 }, { 4652, 10, -3 }, { 8806, 10, -3 }, { 7403, 10, -3 }, { 102089, 10, -4 }, { 8806, 10, -3 }, { 39701, 10, -4 }, { 22906, 10, -4 }, { 13817, 10, -4 }, { 9918, 10, -3 }, { 10538, 10, -3 }, { 11158, 10, -3 } }, y { { -9314, 10, -4 }, { -11539, 10, -4 }, { -18323, 10, -4 }, { 2661, 10, -4 }, { 52517, 10, -4 }, { -58652, 10, -4 }, { -13652, 10, -4 }, { 8254, 10, -4 }, { 41057, 10, -4 }, { 25825, 10, -4 }, { 35424, 10, -4 }, { -9314, 10, -4 }, { 436, 10, -4 }, { 8254, 10, -4 }, { 436, 10, -4 }, { -23652, 10, -4 }, { -15548, 10, -4 }, { 17264, 10, -4 }, { -28652, 10, -4 }, { 25526, 10, -4 }, { -23652, 10, -4 }, { -38652, 10, -4 }, { 3494, 10, -3 }, { -28652, 10, -4 }, { -43652, 10, -4 }, { -38652, 10, -4 }, { 51053, 10, -4 }, { -43652, 10, -4 }, { 5631, 10, -3 }, { -38652, 10, -4 }, { -53652, 10, -4 }, { -43652, 10, -4 }, { -58652, 10, -4 }, { 66282, 10, -4 }, { -53652, 10, -4 }, { 68652, 10, -4 }, { 60146, 10, -4 }, { -68652, 10, -4 }, { -15475, 10, -4 }, { 5283, 10, -4 }, { -2254, 10, -4 }, { 14299, 10, -4 }, { 10944, 10, -4 }, { -22576, 10, -4 }, { -29478, 10, -4 }, { -20396, 10, -4 }, { -19414, 10, -4 }, { -10701, 10, -4 }, { 13644, 10, -4 }, { 21593, 10, -4 }, { -17452, 10, -4 }, { -41752, 10, -4 }, { 36679, 10, -4 }, { -25552, 10, -4 }, { -49852, 10, -4 }, { 49794, 10, -4 }, { 56813, 10, -4 }, { -32452, 10, -4 }, { -56752, 10, -4 }, { -40552, 10, -4 }, { -64852, 10, -4 }, { 7029, 10, -3 }, { 74389, 10, -4 }, { 59682, 10, -4 }, { -68652, 10, -4 }, { -74852, 10, -4 }, { -68652, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 10, 12, 19, 19, 20, 21, 22, 24, 25, 28, 28, 29, 30, 31, 32, 33, 34, 36 }, aid2 { 29, 37, 11, 23, 11, 20, 17, 21, 22, 23, 24, 25, 26, 26, 30, 31, 34, 32, 33, 35, 35, 36, 37 } } } } } }, 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 { 885, 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 '00000371E07BB8004000000000000000000000000001624000003060 0000058000000001F400001E04084000000C2CE5DE06BE8693080442AA03BD77D470C20C0435B2 0018D801BE7CC80E6632C4F53B973928E4C611D8A98798D1F20EE000000000000000C000000000 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 "5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methoxy phenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one" }, { 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-furanylmethyl)-4-triazolyl]methyl]-2-[[4-(4-metho xyphenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-2-[[4-(4-meth oxyphenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-2-[[4-(4-meth oxyphenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-2-[[4- (4-methoxyphenyl)phenyl]methyl]-3-methyl-1,1-bis(oxidanylidene)-1,2,5-thiadiaz epan-4-one" }, { 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-furfuryl)triazol-4-yl]methyl]-1,1-diketo-2-[4-(4- methoxyphenyl)benzyl]-3-methyl-1,2,5-thiadiazepan-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H29N5O5S/c1-20-27(33)30(17-24-18-31(29-28-24)1 9-26-4-3-14-37-26)13-15-38(34,35)32(20)16-21-5-7-22(8-6-21)23-9-11-25(36-2)12- 10-23/h3-12,14,18,20H,13,15-17,19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BAESZXNSUXEZBT-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 { 23, 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 "535.18894022" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H29N5O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=C(C=C3)OC)CC4=C N(N=N4)CC5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=C(C=C3)OC)CC4=C N(N=N4)CC5=CC=CO5" }, { 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 { 119, 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 "535.18894022" } }, count { heavy-atom 38, 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 } } }