PC-Compounds ::= { { id { id cid 57515357 }, 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 }, element { s, s, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25 }, aid2 { 23, 28, 28, 24, 26, 12, 15, 13, 27, 10, 11, 13, 27, 28, 40, 12, 14, 16, 29, 30, 18, 15, 17, 31, 32, 33, 20, 21, 19, 22, 19, 34, 35, 24, 36, 25, 37, 23, 38, 27, 26, 26, 39 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single } }, stereo { planar { left 22, ltop 17, lbottom 38, right 23, rtop 27, rbottom 1, parity opposite, 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 }, conformers { { x { { 36661, 10, -4 }, { 2, 10, 0 }, { 107082, 10, -4 }, { 124402, 10, -4 }, { 89761, 10, -4 }, { 107082, 10, -4 }, { 52103, 10, -4 }, { 89761, 10, -4 }, { 34908, 10, -4 }, { 81101, 10, -4 }, { 89761, 10, -4 }, { 81101, 10, -4 }, { 98422, 10, -4 }, { 72162, 10, -4 }, { 98422, 10, -4 }, { 98422, 10, -4 }, { 63101, 10, -4 }, { 72162, 10, -4 }, { 63101, 10, -4 }, { 98422, 10, -4 }, { 107082, 10, -4 }, { 5446, 10, -3 }, { 45781, 10, -4 }, { 107082, 10, -4 }, { 115742, 10, -4 }, { 115742, 10, -4 }, { 44697, 10, -4 }, { 29941, 10, -4 }, { 83656, 10, -4 }, { 87641, 10, -4 }, { 72234, 10, -4 }, { 104528, 10, -4 }, { 100542, 10, -4 }, { 72234, 10, -4 }, { 57744, 10, -4 }, { 93052, 10, -4 }, { 107082, 10, -4 }, { 54484, 10, -4 }, { 121112, 10, -4 }, { 32364, 10, -4 } }, y { { 9442, 10, -4 }, { 15764, 10, -4 }, { -31181, 10, -4 }, { -21181, 10, -4 }, { 28819, 10, -4 }, { 8819, 10, -4 }, { 30205, 10, -4 }, { 8819, 10, -4 }, { 25527, 10, -4 }, { 13819, 10, -4 }, { -1181, 10, -4 }, { 23819, 10, -4 }, { 13819, 10, -4 }, { 8472, 10, -4 }, { 23819, 10, -4 }, { -6181, 10, -4 }, { 13611, 10, -4 }, { 29166, 10, -4 }, { 24027, 10, -4 }, { -16181, 10, -4 }, { -1181, 10, -4 }, { 8578, 10, -4 }, { 13544, 10, -4 }, { -21181, 10, -4 }, { -6181, 10, -4 }, { -16181, 10, -4 }, { 23485, 10, -4 }, { 16847, 10, -4 }, { -104, 10, -4 }, { -7007, 10, -4 }, { 2273, 10, -4 }, { 22742, 10, -4 }, { 29645, 10, -4 }, { 35365, 10, -4 }, { 27148, 10, -4 }, { -19281, 10, -4 }, { 5019, 10, -4 }, { 2378, 10, -4 }, { -3081, 10, -4 }, { 31181, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 14, 16, 16, 17, 18, 20, 21, 24, 25 }, aid2 { 12, 14, 18, 17, 20, 21, 19, 19, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 705, 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 7 }, { 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 3 }, { 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 '00000371C07B31806000000000000000000000000001600000003C60 80000000000000B14000001F04100000000C0CE1D80E30C683C004088C02255250028208006122 190888004F6CC80E2622C4B19F873828E4C611D8E98790C0000E20000040000010004000008000 002000000000000000'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-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-thioxo-thia zolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one" }, { 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-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylide ne-5-thiazolidinylidene)methyl]-1,4-benzoxazin-3-one" }, { 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-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-sulf anylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one" }, { 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-[(3,4-difluorophenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylide ne-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one" }, { 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-[[3,4-bis(fluoranyl)phenyl]methyl]-6-[(E)-(4-oxidanylide ne-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one" }, { 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-(3,4-difluorobenzyl)-6-[(E)-(4-keto-2-thioxo-thiazolidin -5-ylidene)methyl]-1,4-benzoxazin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H12F2N2O3S2/c20-12-3-1-11(5-13(12)21)8-23-14-6 -10(2-4-15(14)26-9-17(23)24)7-16-18(25)22-19(27)28-16/h1-7H,8-9H2,(H,22,25,27) /b16-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SOOIQLVVZXJQIE-FRKPEAEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "418.02574092" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H12F2N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(=O)N(C2=C(O1)C=CC(=C2)C=C3C(=O)NC(=S)S3)CC4=CC(=C(C=C4 )F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(=O)N(C2=C(O1)C=CC(=C2)/C=C/3\C(=O)NC(=S)S3)CC4=CC(=C(C =C4)F)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 { 116, 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 "418.02574092" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }