PC-Compounds ::= { { id { id cid 666531 }, 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 }, element { s, 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, 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, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 9, 14, 12, 22, 28, 9, 10, 12, 10, 14, 15, 23, 8, 11, 13, 29, 12, 30, 31, 11, 32, 33, 23, 16, 17, 34, 35, 22, 36, 37, 20, 38, 21, 39, 19, 20, 21, 24, 25, 40, 41, 42, 26, 43, 44, 45, 46, 47, 48, 27, 49, 28, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 29, 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 }, conformers { { x { { 89561, 10, -4 }, { 71962, 10, -4 }, { 125062, 10, -4 }, { 80622, 10, -4 }, { 98622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 107263, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 115942, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 117026, 10, -4 }, { 126815, 10, -4 }, { 131782, 10, -4 }, { 57932, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 85515, 10, -4 }, { 93497, 10, -4 }, { 10473, 10, -3 }, { 100712, 10, -4 }, { 103259, 10, -4 }, { 11123, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 112434, 10, -4 }, { 129359, 10, -4 }, { 137945, 10, -4 } }, y { { 2847, 10, -4 }, { -275, 10, -2 }, { -16878, 10, -4 }, { -125, 10, -2 }, { -12708, 10, -4 }, { 225, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -17847, 10, -4 }, { 25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -2292, 10, -4 }, { -17742, 10, -4 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -12775, 10, -4 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -2834, 10, -4 }, { -792, 10, -4 }, { -9472, 10, -4 }, { -56, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -22544, 10, -4 }, { -22637, 10, -4 }, { -3353, 10, -4 }, { 3545, 10, -4 }, { -22476, 10, -4 }, { -22506, 10, -4 }, { -87, 10, -2 }, { 156, 10, -2 }, { 113, 10, -2 }, { -6, 10, -2 }, { 237, 10, -2 }, { 17869, 10, -4 }, { 94, 10, -2 }, { 7131, 10, -4 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { 1333, 10, -4 }, { 4862, 10, -4 }, { -10144, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 13, 13, 16, 17, 18, 18, 22, 26, 27 }, aid2 { 22, 28, 13, 16, 17, 20, 21, 20, 21, 26, 27, 28 } } } } } }, 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 { 675, 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 5 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000001200000003C40 8000000000000081C000001E04000000000D04E1D806B304830004489806A952D000A208006420 000888018E0CC88EA63284B53B873928ECC31318A98F9899C28EC0000000000000008000000000 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 "3-(2-furylmethyl)-8-(4-isopropylphenyl)-6-oxo-2,4,7,8-tetr ahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { 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 "3-(2-furanylmethyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8- tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { 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 "3-(furan-2-ylmethyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8 -tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { 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 "3-(furan-2-ylmethyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8 -tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { 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 "3-(furan-2-ylmethyl)-6-oxidanylidene-8-(4-propan-2-ylpheny l)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { 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 "3-(2-furfuryl)-6-keto-8-p-cumenyl-2,4,7,8-tetrahydropyrido [2,1-b][1,3,5]thiadiazine-9-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O2S/c1-15(2)16-5-7-17(8-6-16)19-10-21(26) 25-13-24(12-18-4-3-9-27-18)14-28-22(25)20(19)11-23/h3-9,15,19H,10,12-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YNMVLODCFQMDAI-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 { 35, 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 "393.15109816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { 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)C1=CC=C(C=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CO4" }, { 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)C1=CC=C(C=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CO4" }, { 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 { 858, 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 "393.15109816" } }, count { heavy-atom 28, 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 } } }