PC-Compounds ::= { { id { id cid 67424506 }, 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 }, element { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 23, 27, 35, 18, 26, 11, 12, 13, 17, 18, 61, 20, 24, 26, 10, 11, 14, 41, 10, 12, 15, 42, 43, 44, 45, 46, 47, 48, 16, 49, 50, 51, 52, 53, 54, 55, 56, 17, 57, 58, 59, 60, 19, 21, 22, 21, 23, 62, 25, 63, 25, 28, 64, 65, 66, 27, 29, 30, 31, 32, 67, 33, 68, 34, 69, 36, 37, 35, 70, 35, 71, 38, 72, 39, 73, 40, 74, 40, 75, 76 }, order { single, single, single, double, 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, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 14, below 41, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 15, below 42, parity any, type tetrahedral }, planar { left 27, ltop 1, lbottom 26, right 29, rtop 32, rbottom 67, parity any, type planar } }, 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 }, conformers { { x { { 124583, 10, -4 }, { 159224, 10, -4 }, { 8932, 10, -3 }, { 141903, 10, -4 }, { 45961, 10, -4 }, { 80602, 10, -4 }, { 124583, 10, -4 }, { 37243, 10, -4 }, { 28641, 10, -4 }, { 28602, 10, -4 }, { 45923, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 37205, 10, -4 }, { 2, 10, 0 }, { 63282, 10, -4 }, { 71961, 10, -4 }, { 89282, 10, -4 }, { 97922, 10, -4 }, { 115923, 10, -4 }, { 106983, 10, -4 }, { 97922, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 106983, 10, -4 }, { 133243, 10, -4 }, { 133243, 10, -4 }, { 133243, 10, -4 }, { 141903, 10, -4 }, { 133243, 10, -4 }, { 141903, 10, -4 }, { 141903, 10, -4 }, { 141903, 10, -4 }, { 150564, 10, -4 }, { 150564, 10, -4 }, { 133243, 10, -4 }, { 150564, 10, -4 }, { 133243, 10, -4 }, { 150564, 10, -4 }, { 141903, 10, -4 }, { 42601, 10, -4 }, { 28665, 10, -4 }, { 26459, 10, -4 }, { 22501, 10, -4 }, { 52033, 10, -4 }, { 48021, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 43405, 10, -4 }, { 37181, 10, -4 }, { 31005, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 67249, 10, -4 }, { 59278, 10, -4 }, { 67994, 10, -4 }, { 75965, 10, -4 }, { 80578, 10, -4 }, { 107055, 10, -4 }, { 92565, 10, -4 }, { 118477, 10, -4 }, { 122462, 10, -4 }, { 107055, 10, -4 }, { 147273, 10, -4 }, { 127874, 10, -4 }, { 141903, 10, -4 }, { 141903, 10, -4 }, { 155933, 10, -4 }, { 127874, 10, -4 }, { 155933, 10, -4 }, { 127874, 10, -4 }, { 155933, 10, -4 }, { 141903, 10, -4 } }, y { { 1, 10, 0 }, { -4, 10, 0 }, { -20241, 10, -4 }, { -1, 10, 0 }, { -5408, 10, -4 }, { -5275, 10, -4 }, { -1, 10, 0 }, { 9558, 10, -4 }, { -5475, 10, -4 }, { 4525, 10, -4 }, { 4591, 10, -4 }, { -10442, 10, -4 }, { -10375, 10, -4 }, { 19558, 10, -4 }, { -10508, 10, -4 }, { -5342, 10, -4 }, { -10308, 10, -4 }, { -10241, 10, -4 }, { -5208, 10, -4 }, { -5, 10, -1 }, { -10347, 10, -4 }, { 5208, 10, -4 }, { 5, 10, -1 }, { -2, 10, 0 }, { 10347, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 12679, 10, -4 }, { -11675, 10, -4 }, { 10343, 10, -4 }, { 3425, 10, -4 }, { 3538, 10, -4 }, { 10426, 10, -4 }, { -15207, 10, -4 }, { -15176, 10, -4 }, { -1514, 10, -3 }, { -15109, 10, -4 }, { 19582, 10, -4 }, { 25758, 10, -4 }, { 19534, 10, -4 }, { -5151, 10, -4 }, { -13629, 10, -4 }, { -15866, 10, -4 }, { -577, 10, -4 }, { -608, 10, -4 }, { -15073, 10, -4 }, { -15042, 10, -4 }, { 925, 10, -4 }, { -16546, 10, -4 }, { 8329, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 16546, 10, -4 }, { 69, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 19, 19, 20, 20, 22, 23, 27, 28, 28, 30, 31, 32, 32, 33, 34, 36, 37, 38, 39 }, aid2 { 14, 15, 21, 22, 21, 23, 25, 25, 29, 30, 31, 33, 34, 36, 37, 35, 35, 38, 39, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 875, 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 1 }, { 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 '00000371F07F31004000000000000000000000000000000000003C78 C1020000000000B15000001F04100000000D08C1D80C32C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000 000200000000000000'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-benzylidene-N-[3-(3,5-dimethyl-1-piperidyl)propyl]-4-[(4 -fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-4-[(4-fluoropheny l)methyl]-3-oxo-2-(phenylmethylene)-1,4-benzothiazine-6-carboxamide" }, { 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-benzylidene-N-[3-(3,5-dimethylpiperidin-1-yl)prop yl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide" }, { 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-benzylidene-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[ (4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide" }, { 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 "N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(4-fluoropheny l)methyl]-3-oxidanylidene-2-(phenylmethylidene)-1,4-benzothiazine-6-carboxamide" }, { 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-benzal-N-[3-(3,5-dimethylpiperidino)propyl]-4-(4-fluorob enzyl)-3-keto-1,4-benzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H36FN3O2S/c1-23-17-24(2)21-36(20-23)16-6-15-35 -32(38)27-11-14-30-29(19-27)37(22-26-9-12-28(34)13-10-26)33(39)31(40-30)18-25- 7-4-3-5-8-25/h3-5,7-14,18-19,23-24H,6,15-17,20-22H2,1-2H3,(H,35,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "URFNQMGOQKRVMA-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 { 67, 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 "557.25122674" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H36FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "557.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N 3CC5=CC=C(C=C5)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC4=CC=CC=C4)C(=O)N 3CC5=CC=C(C=C5)F)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 { 78, 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 "557.25122674" } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }