PC-Compounds ::= { { id { id cid 46903132 }, 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, 73, 74, 75, 76, 77, 78, 79, 80 }, 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, 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, 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, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 38, 38, 39, 39, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 2, 3, 6, 14, 15, 34, 40, 12, 18, 15, 17, 19, 10, 23, 10, 26, 31, 35, 41, 42, 13, 15, 43, 16, 44, 45, 17, 46, 47, 20, 21, 48, 49, 50, 22, 51, 52, 23, 53, 54, 55, 56, 57, 58, 59, 60, 24, 25, 26, 27, 61, 28, 62, 63, 29, 64, 29, 65, 30, 32, 33, 34, 66, 67, 35, 68, 36, 69, 38, 37, 37, 70, 71, 39, 72, 40, 73, 74, 75, 76, 77, 78, 79, 80 }, 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, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, below 43, 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, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 98292, 10, -4 }, { 108041, 10, -4 }, { 102631, 10, -4 }, { 68298, 10, -4 }, { 107574, 10, -4 }, { 89282, 10, -4 }, { 84282, 10, -4 }, { 95572, 10, -4 }, { 90114, 10, -4 }, { 98376, 10, -4 }, { 2866, 10, -3 }, { 80272, 10, -4 }, { 72454, 10, -4 }, { 100517, 10, -4 }, { 78047, 10, -4 }, { 63145, 10, -4 }, { 94282, 10, -4 }, { 89282, 10, -4 }, { 79943, 10, -4 }, { 55327, 10, -4 }, { 61655, 10, -4 }, { 80622, 10, -4 }, { 85576, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 82203, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89815, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 98321, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 99069, 10, -4 }, { 108784, 10, -4 }, { 11404, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80966, 10, -4 }, { 69221, 10, -4 }, { 77103, 10, -4 }, { 106103, 10, -4 }, { 104383, 10, -4 }, { 57374, 10, -4 }, { 99868, 10, -4 }, { 92902, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 75505, 10, -4 }, { 74909, 10, -4 }, { 51461, 10, -4 }, { 5048, 10, -3 }, { 59193, 10, -4 }, { 67786, 10, -4 }, { 60731, 10, -4 }, { 55524, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 76252, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 87521, 10, -4 }, { 83744, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 94339, 10, -4 }, { 111135, 10, -4 }, { 120223, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, 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 }, { -43652, 10, -4 }, { -14314, 10, -4 }, { -20548, 10, -4 }, { -4564, 10, -4 }, { -4564, 10, -4 }, { -16895, 10, -4 }, { 3254, 10, -4 }, { -28652, 10, -4 }, { 12264, 10, -4 }, { -2313, 10, -3 }, { -7007, 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 }, { -43652, 10, -4 }, { -58652, 10, -4 }, { 5131, 10, -3 }, { -48652, 10, -4 }, { -63652, 10, -4 }, { -58652, 10, -4 }, { 61282, 10, -4 }, { 63652, 10, -4 }, { 55146, 10, -4 }, { -48652, 10, -4 }, { -33652, 10, -4 }, { -20475, 10, -4 }, { -25839, 10, -4 }, { -24651, 10, -4 }, { -7254, 10, -4 }, { 283, 10, -4 }, { -1463, 10, -3 }, { 5944, 10, -4 }, { 9299, 10, -4 }, { -34478, 10, -4 }, { -27576, 10, -4 }, { 16593, 10, -4 }, { 8644, 10, -4 }, { -18283, 10, -4 }, { -26996, 10, -4 }, { -27977, 10, -4 }, { -6083, 10, -4 }, { -876, 10, -4 }, { -7931, 10, -4 }, { -22452, 10, -4 }, { -46752, 10, -4 }, { 31679, 10, -4 }, { -30552, 10, -4 }, { -54852, 10, -4 }, { 51813, 10, -4 }, { 44794, 10, -4 }, { -37452, 10, -4 }, { -61752, 10, -4 }, { -69852, 10, -4 }, { -61752, 10, -4 }, { 6529, 10, -3 }, { 69389, 10, -4 }, { 54682, 10, -4 }, { -43283, 10, -4 }, { -51752, 10, -4 }, { -54022, 10, -4 }, { -33652, 10, -4 }, { -27452, 10, -4 }, { -33652, 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, 12, 22, 22, 23, 24, 25, 27, 28, 30, 30, 32, 33, 34, 35, 36, 38, 39 }, aid2 { 34, 40, 10, 23, 10, 26, 13, 24, 25, 26, 27, 28, 29, 29, 32, 33, 35, 36, 38, 37, 37, 39, 40 } } } } } }, 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 { 982, 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 10 }, { 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 0000058000000001F400001E04084000000D2CE5DE06BEC493080442AA03BD77D470C20C0435B2 0018D801BE7CC80E6632C4F5BB973928E4C611D8E9879891C20EC0000040000000008000008000 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 "2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(2-fur ylmethyl)triazol-4-yl]methyl]-3-isobutyl-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 "2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(2-fur anylmethyl)-4-triazolyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepa n-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 "2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan -2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazep an-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 "2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan -2-ylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazep an-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 "2-[[4-[3-(dimethylamino)phenyl]phenyl]methyl]-5-[[1-(furan -2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-bis(oxidanylide ne)-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 "2-[4-[3-(dimethylamino)phenyl]benzyl]-5-[[1-(2-furfuryl)tr iazol-4-yl]methyl]-3-isobutyl-1,1-diketo-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/C31H38N6O4S/c1-23(2)17-30-31(38)35(20-27-21-36(33 -32-27)22-29-9-6-15-41-29)14-16-42(39,40)37(30)19-24-10-12-25(13-11-24)26-7-5- 8-28(18-26)34(3)4/h5-13,15,18,21,23,30H,14,16-17,19-20,22H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FSQPYNIGXOWGHG-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 { 38, 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 "590.26752489" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H38N6O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC(=CC=C3)N(C )C)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 "CC(C)CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC(=CC=C3)N(C )C)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 { 113, 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 "590.26752489" } }, count { heavy-atom 42, 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 } } }