PC-Compounds ::= { { id { id cid 44202001 }, 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 }, element { s, f, f, f, o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 7, 7, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 8, 9, 12, 30, 35, 35, 35, 15, 22, 20, 24, 62, 32, 16, 18, 20, 17, 26, 29, 32, 63, 15, 16, 19, 36, 17, 37, 38, 39, 40, 41, 24, 25, 42, 43, 44, 45, 21, 23, 46, 47, 23, 28, 27, 48, 49, 50, 51, 52, 53, 54, 55, 29, 56, 31, 57, 31, 58, 59, 60, 61, 33, 34, 64, 65, 35, 66, 67 }, order { double, double, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 19, bottom 16, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 11, top 25, bottom 24, below 42, parity counterclockwise, 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 }, conformers { { x { { 2866, 10, -3 }, { 53167, 10, -4 }, { 41551, 10, -4 }, { 61234, 10, -4 }, { 52904, 10, -4 }, { 91546, 10, -4 }, { 97282, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 46069, 10, -4 }, { 79962, 10, -4 }, { 3732, 10, -3 }, { 63115, 10, -4 }, { 62302, 10, -4 }, { 54641, 10, -4 }, { 72302, 10, -4 }, { 45981, 10, -4 }, { 88622, 10, -4 }, { 58881, 10, -4 }, { 81698, 10, -4 }, { 76698, 10, -4 }, { 57904, 10, -4 }, { 67302, 10, -4 }, { 88622, 10, -4 }, { 97282, 10, -4 }, { 3732, 10, -3 }, { 69268, 10, -4 }, { 49823, 10, -4 }, { 61341, 10, -4 }, { 2, 10, 0 }, { 51552, 10, -4 }, { 5548, 10, -3 }, { 57254, 10, -4 }, { 49618, 10, -4 }, { 51393, 10, -4 }, { 56313, 10, -4 }, { 49022, 10, -4 }, { 77482, 10, -4 }, { 70523, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 88622, 10, -4 }, { 64707, 10, -4 }, { 56761, 10, -4 }, { 53055, 10, -4 }, { 77059, 10, -4 }, { 82731, 10, -4 }, { 86502, 10, -4 }, { 82516, 10, -4 }, { 94182, 10, -4 }, { 102652, 10, -4 }, { 100382, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 75118, 10, -4 }, { 44022, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 46788, 10, -4 }, { 97282, 10, -4 }, { 68949, 10, -4 }, { 60375, 10, -4 }, { 63072, 10, -4 }, { 46498, 10, -4 }, { 438, 10, -2 } }, y { { 37497, 10, -4 }, { -58697, 10, -4 }, { -5063, 10, -3 }, { -47081, 10, -4 }, { 22649, 10, -4 }, { 20913, 10, -4 }, { 52497, 10, -4 }, { 28837, 10, -4 }, { 46157, 10, -4 }, { -19332, 10, -4 }, { 32497, 10, -4 }, { 32497, 10, -4 }, { -16258, 10, -4 }, { 38925, 10, -4 }, { 32497, 10, -4 }, { 38925, 10, -4 }, { 37497, 10, -4 }, { 37497, 10, -4 }, { 48322, 10, -4 }, { 22649, 10, -4 }, { 13989, 10, -4 }, { 13989, 10, -4 }, { 10569, 10, -4 }, { 47497, 10, -4 }, { 32497, 10, -4 }, { 22497, 10, -4 }, { 34, 10, -3 }, { 7417, 10, -4 }, { -6417, 10, -4 }, { 42497, 10, -4 }, { -2855, 10, -4 }, { -22716, 10, -4 }, { -32557, 10, -4 }, { -39014, 10, -4 }, { -48856, 10, -4 }, { 4053, 10, -3 }, { 29877, 10, -4 }, { 42332, 10, -4 }, { 44864, 10, -4 }, { 42247, 10, -4 }, { 42247, 10, -4 }, { 31297, 10, -4 }, { 50442, 10, -4 }, { 54148, 10, -4 }, { 46201, 10, -4 }, { 7799, 10, -4 }, { 12559, 10, -4 }, { 53323, 10, -4 }, { 4642, 10, -3 }, { 27128, 10, -4 }, { 29397, 10, -4 }, { 37866, 10, -4 }, { 22497, 10, -4 }, { 16297, 10, -4 }, { 22497, 10, -4 }, { -1713, 10, -4 }, { 9605, 10, -4 }, { 47866, 10, -4 }, { 45597, 10, -4 }, { 37128, 10, -4 }, { -6822, 10, -4 }, { 58697, 10, -4 }, { -18356, 10, -4 }, { -37914, 10, -4 }, { -30414, 10, -4 }, { -33657, 10, -4 }, { -41158, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 15, 18, 22, 22, 23, 27, 28, 29 }, aid2 { 19, 17, 25, 23, 28, 27, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 835, 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 10 }, { 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 2 }, { 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 '00000371F07B39804000000000000000000000000000000000003000 00000000000058010000001F04104800000D3CE19816B2C683C006028802255250708208002122 000888010E6C880E3632C4B59B877828E6D611D8E807BAC9A09E00400040000800000080008000 100000000000000000'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 "4,4,4-trifluoro-N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethy l]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1 ,5-benzoxazonin-9-yl]butanamide" }, { 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 "4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3 -methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-b enzoxazonin-9-yl]butanamide" }, { 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 "4,4,4-trifluoro-N-[(2R,3S)-5-[(2S< /I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6- oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide" }, { 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 "4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3 -methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-b enzoxazonin-9-yl]butanamide" }, { 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 "4,4,4-tris(fluoranyl)-N-[(2R,3S)-3-methyl-2-[[methyl(methy lsulfonyl)amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7 -tetrahydro-1,5-benzoxazonin-9-yl]butanamide" }, { 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 "4,4,4-trifluoro-N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethy l]-6-keto-2-[[mesyl(methyl)amino]methyl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzo xazonin-9-yl]butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H32F3N3O6S/c1-14-11-28(15(2)13-29)21(31)10-16- 9-17(26-20(30)7-8-22(23,24)25)5-6-18(16)34-19(14)12-27(3)35(4,32)33/h5-6,9,14- 15,19,29H,7-8,10-13H2,1-4H3,(H,26,30)/t14-,15-,19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MUYWDFMIMRJRFU-DOXZYTNZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 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 "523.19639141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H32F3N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)OC1CN(C)S(=O)(= O)C)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C )S(=O)(=O)C)[C@@H](C)CO" }, { 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 { 125, 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 "523.19639141" } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }