PC-Compounds ::= { { id { id cid 46903002 }, 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 }, 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, 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, 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, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39 }, aid2 { 2, 3, 6, 14, 15, 32, 39, 12, 18, 15, 17, 19, 10, 23, 10, 26, 30, 36, 37, 13, 15, 40, 16, 41, 42, 17, 43, 44, 20, 21, 45, 46, 47, 22, 48, 49, 23, 50, 51, 52, 53, 54, 55, 56, 57, 24, 25, 26, 27, 58, 28, 59, 60, 29, 61, 29, 62, 31, 32, 63, 64, 33, 34, 35, 36, 65, 37, 66, 38, 67, 68, 69, 39, 70, 71 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, 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, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, 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 }, conformers { { x { { 80971, 10, -4 }, { 90721, 10, -4 }, { 8531, 10, -3 }, { 50977, 10, -4 }, { 90254, 10, -4 }, { 71962, 10, -4 }, { 66962, 10, -4 }, { 78251, 10, -4 }, { 72793, 10, -4 }, { 81056, 10, -4 }, { 2, 10, 0 }, { 62952, 10, -4 }, { 55134, 10, -4 }, { 83196, 10, -4 }, { 60727, 10, -4 }, { 45825, 10, -4 }, { 76962, 10, -4 }, { 71962, 10, -4 }, { 62623, 10, -4 }, { 38006, 10, -4 }, { 44334, 10, -4 }, { 63301, 10, -4 }, { 68256, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 64883, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72494, 10, -4 }, { 3732, 10, -3 }, { 81001, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81748, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 91463, 10, -4 }, { 9672, 10, -3 }, { 63646, 10, -4 }, { 51901, 10, -4 }, { 59782, 10, -4 }, { 88782, 10, -4 }, { 87062, 10, -4 }, { 50672, 10, -4 }, { 82548, 10, -4 }, { 75582, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 58184, 10, -4 }, { 57589, 10, -4 }, { 34141, 10, -4 }, { 33159, 10, -4 }, { 41872, 10, -4 }, { 50465, 10, -4 }, { 4341, 10, -3 }, { 38204, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 58931, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 702, 10, -2 }, { 66423, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 77019, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 93814, 10, -4 }, { 102903, 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 }, { -58652, 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 }, { 46053, 10, -4 }, { -48652, 10, -4 }, { 5131, 10, -3 }, { -58652, 10, -4 }, { -43652, 10, -4 }, { 61282, 10, -4 }, { -63652, 10, -4 }, { -48652, 10, -4 }, { 63652, 10, -4 }, { 55146, 10, -4 }, { -20475, 10, -4 }, { -25839, 10, -4 }, { -24651, 10, -4 }, { -7254, 10, -4 }, { 283, 10, -4 }, { -13029, 10, -4 }, { 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 }, { -61752, 10, -4 }, { -37452, 10, -4 }, { 6529, 10, -3 }, { -69852, 10, -4 }, { -45552, 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, 22, 22, 23, 24, 25, 27, 28, 31, 31, 32, 33, 34, 35, 38 }, aid2 { 32, 39, 10, 23, 10, 26, 36, 37, 13, 24, 25, 26, 27, 28, 29, 29, 33, 34, 35, 36, 37, 38, 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 { 9, 10, 2 } }, { 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 9 }, { 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 '00000371F07BB8004000000000000000000000000001624000003C40 0000058000000001FC00001E04084000000D2CE5DE06BE8493081442AA03BD77D470C28C2435B2 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-isobutyl-1,1-d ioxo-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-(2-methylpro pyl)-1,1-dioxo-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-(2-methylpr opyl)-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-(2-methylpr opyl)-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-(2-m ethylpropyl)-1,1-bis(oxidanylidene)-2-[(4-pyridin-4-ylphenyl)methyl]-1,2,5-thi adiazepan-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-isobutyl-1,1-dike to-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/C28H32N6O4S/c1-21(2)16-27-28(35)32(18-25-19-33(31 -30-25)20-26-4-3-14-38-26)13-15-39(36,37)34(27)17-22-5-7-23(8-6-22)24-9-11-29- 12-10-24/h3-12,14,19,21,27H,13,15-18,20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHYRVHOYFRQFHK-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 { 26, 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 "548.22057470" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H32N6O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "548.7" }, { 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=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 "CC(C)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 "548.22057470" } }, 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 } } }