PC-Compounds ::= { { id { id cid 46902992 }, 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 }, element { s, o, o, o, o, n, 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, 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, 7, 8, 8, 8, 9, 9, 11, 11, 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, 34, 35, 35, 36 }, aid2 { 2, 3, 6, 13, 15, 29, 36, 12, 16, 14, 15, 18, 10, 23, 27, 10, 20, 33, 34, 15, 17, 37, 14, 38, 39, 40, 41, 19, 42, 43, 44, 45, 46, 20, 47, 48, 21, 22, 23, 24, 49, 25, 50, 51, 26, 52, 26, 53, 28, 29, 54, 55, 30, 31, 32, 33, 56, 34, 57, 35, 58, 59, 60, 36, 61, 62 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 6, top 15, bottom 17, below 37, 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 }, conformers { { x { { 35749, 10, -4 }, { 26, 10, -1 }, { 3141, 10, -3 }, { 65743, 10, -4 }, { 26466, 10, -4 }, { 44758, 10, -4 }, { 49758, 10, -4 }, { 43927, 10, -4 }, { 38469, 10, -4 }, { 35664, 10, -4 }, { 9672, 10, -3 }, { 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 }, { 53419, 10, -4 }, { 62079, 10, -4 }, { 51837, 10, -4 }, { 62079, 10, -4 }, { 70739, 10, -4 }, { 70739, 10, -4 }, { 44226, 10, -4 }, { 794, 10, -2 }, { 35719, 10, -4 }, { 8806, 10, -3 }, { 794, 10, -2 }, { 34972, 10, -4 }, { 9672, 10, -3 }, { 8806, 10, -3 }, { 25257, 10, -4 }, { 2, 10, 0 }, { 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 }, { 48049, 10, -4 }, { 62079, 10, -4 }, { 57789, 10, -4 }, { 62079, 10, -4 }, { 76109, 10, -4 }, { 50297, 10, -4 }, { 4652, 10, -3 }, { 8806, 10, -3 }, { 7403, 10, -3 }, { 39701, 10, -4 }, { 102089, 10, -4 }, { 8806, 10, -3 }, { 22906, 10, -4 }, { 13817, 10, -4 } }, y { { -14314, 10, -4 }, { -16539, 10, -4 }, { -23323, 10, -4 }, { -2339, 10, -4 }, { 47517, 10, -4 }, { -18652, 10, -4 }, { 3254, 10, -4 }, { 36057, 10, -4 }, { 20825, 10, -4 }, { 30424, 10, -4 }, { -58652, 10, -4 }, { -14314, 10, -4 }, { -4564, 10, -4 }, { 3254, 10, -4 }, { -4564, 10, -4 }, { -28652, 10, -4 }, { -20548, 10, -4 }, { 12264, 10, -4 }, { -33652, 10, -4 }, { 20526, 10, -4 }, { -43652, 10, -4 }, { -28652, 10, -4 }, { 2994, 10, -3 }, { -48652, 10, -4 }, { -33652, 10, -4 }, { -43652, 10, -4 }, { 46053, 10, -4 }, { -48652, 10, -4 }, { 5131, 10, -3 }, { -43652, 10, -4 }, { -58652, 10, -4 }, { 61282, 10, -4 }, { -48652, 10, -4 }, { -63652, 10, -4 }, { 63652, 10, -4 }, { 55146, 10, -4 }, { -20475, 10, -4 }, { 283, 10, -4 }, { -7254, 10, -4 }, { 9299, 10, -4 }, { 5944, 10, -4 }, { -27576, 10, -4 }, { -34478, 10, -4 }, { -25396, 10, -4 }, { -24414, 10, -4 }, { -15701, 10, -4 }, { 8644, 10, -4 }, { 16593, 10, -4 }, { -46752, 10, -4 }, { -22452, 10, -4 }, { 31679, 10, -4 }, { -54852, 10, -4 }, { -30552, 10, -4 }, { 44794, 10, -4 }, { 51813, 10, -4 }, { -37452, 10, -4 }, { -61752, 10, -4 }, { 6529, 10, -3 }, { -45552, 10, -4 }, { -69852, 10, -4 }, { 69389, 10, -4 }, { 54682, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 9, 11, 11, 12, 19, 19, 20, 21, 22, 24, 25, 28, 28, 29, 30, 31, 32, 35 }, aid2 { 29, 36, 10, 23, 10, 20, 33, 34, 17, 21, 22, 23, 24, 25, 26, 26, 30, 31, 32, 33, 34, 35, 36 } } } } } }, 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 { 84, 10, 1 } }, { 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 7 }, { 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 '00000371E07BB8004000000000000000000000000001624000003C40 0000058000000001FC00001E04084000000C2CE5DE06BE8493081442AA03BD77D470C28C2435B2 2018D821BE7CD80E6672C4F5BB973928E4C611D8E9879891C20EC0000000000000008000000000 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]-3-methyl-1,1-dio xo-2-[[4-(4-pyridyl)phenyl]methyl]-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]-3-methyl-1,1-d ioxo-2-[(4-pyridin-4-ylphenyl)methyl]-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]-3-methyl-1,1- dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-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]-3-methyl-1,1- dioxo-2-[(4-pyridin-4-ylphenyl)methyl]-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]-3-meth yl-1,1-bis(oxidanylidene)-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thiadiazepan- 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-3-methyl -2-[4-(4-pyridyl)benzyl]-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/C25H26N6O4S/c1-19-25(32)29(16-23-17-30(28-27-23)1 8-24-3-2-13-35-24)12-14-36(33,34)31(19)15-20-4-6-21(7-5-20)22-8-10-26-11-9-22/ h2-11,13,17,19H,12,14-16,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VPBLIAWWZSZYAC-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 { 13, 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 "506.17362451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N6O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.6" }, { 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=NC=C3)CC4=CN(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=NC=C3)CC4=CN(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 { 123, 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 "506.17362451" } }, count { heavy-atom 36, 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 } } }