PC-Compounds ::= { { id { id cid 9550998 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 15, 13, 21, 30, 23, 29, 10, 11, 13, 10, 15, 16, 20, 9, 12, 14, 37, 13, 38, 39, 40, 41, 12, 20, 17, 18, 42, 43, 19, 44, 45, 21, 46, 22, 47, 24, 25, 23, 23, 48, 26, 49, 27, 50, 28, 51, 28, 52, 53, 31, 54, 55, 56, 57, 58, 32, 33, 34, 59, 35, 60, 36, 61, 36, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 14, 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, 63 }, conformers { { x { { 115542, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 124603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 115542, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 124603, 10, -4 }, { 133244, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 141923, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 150564, 10, -4 }, { 141962, 10, -4 }, { 159243, 10, -4 }, { 150641, 10, -4 }, { 159282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 111496, 10, -4 }, { 119478, 10, -4 }, { 130711, 10, -4 }, { 126693, 10, -4 }, { 12924, 10, -3 }, { 13721, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 15054, 10, -3 }, { 136604, 10, -4 }, { 164601, 10, -4 }, { 150665, 10, -4 }, { 164663, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 347, 10, -4 }, { -3, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15208, 10, -4 }, { 2, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -20347, 10, -4 }, { -5, 10, -1 }, { -0, 10, 0 }, { -2, 10, 0 }, { -0, 10, 0 }, { -4792, 10, -4 }, { -20242, 10, -4 }, { 1, 10, 0 }, { -5, 10, -1 }, { -15275, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { 1, 10, 0 }, { -20308, 10, -4 }, { -5275, 10, -4 }, { -15342, 10, -4 }, { -308, 10, -4 }, { -5342, 10, -4 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 12, 10, -2 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -25044, 10, -4 }, { -25137, 10, -4 }, { -5853, 10, -4 }, { 1045, 10, -4 }, { -24976, 10, -4 }, { -25006, 10, -4 }, { 131, 10, -2 }, { -112, 10, -2 }, { -31, 10, -2 }, { -26508, 10, -4 }, { -2154, 10, -4 }, { -18462, 10, -4 }, { 5892, 10, -4 }, { -2262, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 35369, 10, -4 }, { 331, 10, -2 }, { 24631, 10, -4 }, { 281, 10, -2 }, { 38, 10, -2 }, { 362, 10, -2 }, { 119, 10, -2 }, { 281, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 14, 14, 17, 18, 19, 19, 21, 22, 24, 25, 26, 27, 31, 31, 32, 33, 34, 35 }, aid2 { 14, 17, 18, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28, 32, 33, 34, 35, 36, 36 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 842, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 C1020000000000815000001E04000000000D04E1D806B30683000408980621525000A208006020 000888010E8C888DA63284B11B86382AECC3130AA80F98C8F08EA0000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-benzyl-8-(4-benzyloxy-3-methoxy-phenyl)-6-oxo-2,4,7,8-te trahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-3-(phenylmethyl) -2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-benzyl-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8 -tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-benzyl-8-(3-methoxy-4-phenylmethoxyphenyl)-6-oxo-2,4,7,8 -tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(3-methoxy-4-phenylmethoxy-phenyl)-6-oxidanylidene-3-(ph enylmethyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(4-benzoxy-3-methoxy-phenyl)-3-benzyl-6-keto-2,4,7,8-tet rahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H27N3O3S/c1-34-27-14-23(12-13-26(27)35-18-22-1 0-6-3-7-11-22)24-15-28(33)32-19-31(17-21-8-4-2-5-9-21)20-36-29(32)25(24)16-30/ h2-14,24H,15,17-20H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LZLBQWNYNRVULB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 47, 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 "497.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=CC(=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CC=C4)OCC5= CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=CC(=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CC=C4)OCC5= CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 911, 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 "497.17731291" } }, 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 } } }