PC-Compounds ::= { { id { id cid 46903099 }, 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, 68, 69, 70, 71, 72 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39 }, aid2 { 2, 3, 6, 13, 14, 30, 39, 11, 16, 14, 15, 19, 10, 21, 10, 24, 29, 12, 14, 40, 17, 18, 41, 15, 42, 43, 44, 45, 20, 46, 47, 48, 49, 50, 51, 52, 53, 21, 54, 55, 22, 23, 24, 25, 56, 26, 57, 58, 27, 59, 27, 60, 28, 31, 32, 30, 61, 62, 36, 33, 63, 34, 64, 35, 65, 35, 66, 38, 37, 67, 39, 68, 69, 70, 71, 72 }, order { double, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 14, below 40, 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, 68, 69, 70, 71, 72 }, conformers { { x { { 55146, 10, -4 }, { 64896, 10, -4 }, { 59485, 10, -4 }, { 25153, 10, -4 }, { 64429, 10, -4 }, { 46137, 10, -4 }, { 41137, 10, -4 }, { 52427, 10, -4 }, { 46969, 10, -4 }, { 55231, 10, -4 }, { 37127, 10, -4 }, { 29309, 10, -4 }, { 57372, 10, -4 }, { 34902, 10, -4 }, { 51137, 10, -4 }, { 46137, 10, -4 }, { 2, 10, 0 }, { 30799, 10, -4 }, { 36798, 10, -4 }, { 54797, 10, -4 }, { 42431, 10, -4 }, { 63457, 10, -4 }, { 54797, 10, -4 }, { 39058, 10, -4 }, { 72118, 10, -4 }, { 63457, 10, -4 }, { 72118, 10, -4 }, { 80778, 10, -4 }, { 46669, 10, -4 }, { 55176, 10, -4 }, { 80778, 10, -4 }, { 89438, 10, -4 }, { 89438, 10, -4 }, { 98098, 10, -4 }, { 98098, 10, -4 }, { 55924, 10, -4 }, { 65638, 10, -4 }, { 106759, 10, -4 }, { 70895, 10, -4 }, { 37821, 10, -4 }, { 28385, 10, -4 }, { 62958, 10, -4 }, { 61237, 10, -4 }, { 56723, 10, -4 }, { 49757, 10, -4 }, { 40031, 10, -4 }, { 44016, 10, -4 }, { 22265, 10, -4 }, { 14229, 10, -4 }, { 17735, 10, -4 }, { 24668, 10, -4 }, { 31723, 10, -4 }, { 3693, 10, -3 }, { 3236, 10, -3 }, { 31764, 10, -4 }, { 63457, 10, -4 }, { 49428, 10, -4 }, { 33107, 10, -4 }, { 77487, 10, -4 }, { 63457, 10, -4 }, { 44376, 10, -4 }, { 40598, 10, -4 }, { 75408, 10, -4 }, { 89438, 10, -4 }, { 89438, 10, -4 }, { 103468, 10, -4 }, { 51194, 10, -4 }, { 6799, 10, -3 }, { 103659, 10, -4 }, { 112128, 10, -4 }, { 109859, 10, -4 }, { 77078, 10, -4 } }, y { { -14314, 10, -4 }, { -16539, 10, -4 }, { -23323, 10, -4 }, { -2339, 10, -4 }, { 47517, 10, -4 }, { -18652, 10, -4 }, { 3254, 10, -4 }, { 20825, 10, -4 }, { 36057, 10, -4 }, { 30424, 10, -4 }, { -14314, 10, -4 }, { -20548, 10, -4 }, { -4564, 10, -4 }, { -4564, 10, -4 }, { 3254, 10, -4 }, { -28652, 10, -4 }, { -16895, 10, -4 }, { -30437, 10, -4 }, { 12264, 10, -4 }, { -33652, 10, -4 }, { 20526, 10, -4 }, { -28652, 10, -4 }, { -43652, 10, -4 }, { 2994, 10, -3 }, { -33652, 10, -4 }, { -48652, 10, -4 }, { -43652, 10, -4 }, { -48652, 10, -4 }, { 46053, 10, -4 }, { 5131, 10, -3 }, { -58652, 10, -4 }, { -43652, 10, -4 }, { -63652, 10, -4 }, { -48652, 10, -4 }, { -58652, 10, -4 }, { 61282, 10, -4 }, { 63652, 10, -4 }, { -63652, 10, -4 }, { 55146, 10, -4 }, { -20475, 10, -4 }, { -14418, 10, -4 }, { -7254, 10, -4 }, { 283, 10, -4 }, { 5944, 10, -4 }, { 9299, 10, -4 }, { -27576, 10, -4 }, { -34478, 10, -4 }, { -11124, 10, -4 }, { -1463, 10, -3 }, { -22666, 10, -4 }, { -31361, 10, -4 }, { -36568, 10, -4 }, { -29513, 10, -4 }, { 16593, 10, -4 }, { 8644, 10, -4 }, { -22452, 10, -4 }, { -46752, 10, -4 }, { 31679, 10, -4 }, { -30552, 10, -4 }, { -54852, 10, -4 }, { 51813, 10, -4 }, { 44794, 10, -4 }, { -61752, 10, -4 }, { -37452, 10, -4 }, { -69852, 10, -4 }, { -45552, 10, -4 }, { 6529, 10, -3 }, { 69389, 10, -4 }, { -69022, 10, -4 }, { -66752, 10, -4 }, { -58283, 10, -4 }, { 54682, 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, 8, 8, 9, 9, 11, 20, 20, 21, 22, 23, 25, 26, 28, 28, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 30, 39, 10, 21, 10, 24, 12, 22, 23, 24, 25, 26, 27, 27, 31, 32, 36, 33, 34, 35, 35, 37, 39 } } } } } }, 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 { 911, 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 7 }, { 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 '00000371F07BB8004000000000000000000000000001624000003060 0000058000000001F400001E04084000000D2CE5DE06BE8493080442AA03BD77D470C20C0435B2 0018D801BE7CC80E6632C4F53B973928E4C611D8A9879891C20EC0000000000000008000000000 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-isopropyl-1,1- dioxo-2-[[4-(p-tolyl)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]-2-[[4-(4-methy lphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-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 ylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-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 ylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-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-methylphenyl)phenyl]methyl]-1,1-bis(oxidanylidene)-3-propan-2-yl-1,2,5-thia diazepan-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]-3-isopropyl-1,1-dik eto-2-[4-(p-tolyl)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/C29H33N5O4S/c1-21(2)28-29(35)32(18-26-19-33(31-30 -26)20-27-5-4-15-38-27)14-16-39(36,37)34(28)17-23-8-12-25(13-9-23)24-10-6-22(3 )7-11-24/h4-13,15,19,21,28H,14,16-18,20H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MJBQNSQAHLWSCB-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 { 37, 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 "547.22532572" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H33N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "547.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(C(=O)N(CCS3(=O)=O)CC4=CN(N =N4)CC5=CC=CO5)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3C(C(=O)N(CCS3(=O)=O)CC4=CN(N =N4)CC5=CC=CO5)C(C)C" }, { 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 { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "547.22532572" } }, count { heavy-atom 39, 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 } } }