PC-Compounds ::= { { id { id cid 56493872 }, 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 }, element { s, s, f, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32 }, aid2 { 4, 5, 13, 14, 23, 25, 29, 17, 31, 32, 11, 12, 15, 17, 23, 44, 23, 24, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 17, 41, 18, 19, 20, 42, 21, 43, 22, 45, 22, 46, 47, 25, 26, 48, 27, 28, 29, 49, 30, 50, 31, 31, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 17, below 41, 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 }, conformers { { x { { 45981, 10, -4 }, { 72437, 10, -4 }, { 70507, 10, -4 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 63301, 10, -4 }, { 90398, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 78195, 10, -4 }, { 72318, 10, -4 }, { 88141, 10, -4 }, { 76385, 10, -4 }, { 92208, 10, -4 }, { 8633, 10, -3 }, { 100343, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 49272, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 85294, 10, -4 }, { 66152, 10, -4 }, { 91785, 10, -4 }, { 98374, 10, -4 }, { 99695, 10, -4 }, { 106509, 10, -4 }, { 100991, 10, -4 } }, y { { 45476, 10, -4 }, { -457, 10, -4 }, { -51, 10, -1 }, { 54136, 10, -4 }, { 54136, 10, -4 }, { 15476, 10, -4 }, { -53091, 10, -4 }, { 25476, 10, -4 }, { 476, 10, -4 }, { -1447, 10, -3 }, { 30476, 10, -4 }, { 30476, 10, -4 }, { 40476, 10, -4 }, { 40476, 10, -4 }, { 15476, 10, -4 }, { 10476, 10, -4 }, { 10476, 10, -4 }, { 476, 10, -4 }, { 15476, 10, -4 }, { -4524, 10, -4 }, { 10476, 10, -4 }, { 476, 10, -4 }, { -4524, 10, -4 }, { -16549, 10, -4 }, { -7888, 10, -4 }, { -25684, 10, -4 }, { -33774, 10, -4 }, { -2673, 10, -3 }, { -4291, 10, -3 }, { -35865, 10, -4 }, { -43955, 10, -4 }, { -54136, 10, -4 }, { 2465, 10, -3 }, { 31552, 10, -4 }, { 31552, 10, -4 }, { 2465, 10, -3 }, { 39399, 10, -4 }, { 46302, 10, -4 }, { 46302, 10, -4 }, { 39399, 10, -4 }, { 18576, 10, -4 }, { -2624, 10, -4 }, { 21676, 10, -4 }, { -2624, 10, -4 }, { -10724, 10, -4 }, { 13576, 10, -4 }, { -2624, 10, -4 }, { -724, 10, -3 }, { -33126, 10, -4 }, { -21714, 10, -4 }, { -36513, 10, -4 }, { -60302, 10, -4 }, { -54784, 10, -4 }, { -4797, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 15, 16, 16, 18, 19, 20, 21, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 23, 25, 23, 24, 17, 18, 19, 20, 21, 22, 22, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 73, 10, 1 } }, { 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 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 6 }, { 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 '00000371E07B39006000000000000000000000000001600000003C60 8000000000000001D000001F04100000000C2CC5DE0EB39793C8140AAC0325727470C2F8A9612A 39098835BE2C988C66B2A4BD3B9430286CD113A8A82798D8838E20000000000000004000000000 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 "2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxy- phenyl)thiazol-2-yl]-2-phenyl-acetamide" }, { 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 "2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxyp henyl)-2-thiazolyl]-2-phenylacetamide" }, { 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-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-m ethoxyphenyl)-1,3-thiazol-2-yl]-2-phenylacetamide" }, { 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-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxyp henyl)-1,3-thiazol-2-yl]-2-phenylacetamide" }, { 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 "2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-N-[4-(3-fluo ranyl-4-methoxy-phenyl)-1,3-thiazol-2-yl]-2-phenyl-ethanamide" }, { 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-(1,1-diketo-1,4-thiazinan-4-yl)-N-[4-(3-fluoro-4-methoxy -phenyl)thiazol-2-yl]-2-phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22FN3O4S2/c1-30-19-8-7-16(13-17(19)23)18-14-3 1-22(24-18)25-21(27)20(15-5-3-2-4-6-15)26-9-11-32(28,29)12-10-26/h2-8,13-14,20 H,9-12H2,1H3,(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKYVIUKGGUSHCU-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 { 31, 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 "475.10357670" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22FN3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(= O)CC4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(= O)CC4)F" }, { 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 "475.10357670" } }, count { heavy-atom 32, 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 } } }