PC-Compounds ::= { { id { id cid 70137638 }, 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 { i, i, cl, s, s, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 27, 29, 29, 30, 30, 30, 31, 32, 33, 34, 35, 35, 35 }, aid2 { 31, 32, 26, 19, 20, 24, 27, 23, 20, 28, 35, 28, 29, 54, 12, 17, 19, 18, 20, 19, 21, 36, 16, 17, 37, 38, 18, 39, 40, 41, 42, 43, 44, 22, 23, 24, 45, 25, 26, 26, 46, 28, 47, 48, 31, 32, 33, 34, 36, 33, 34, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, 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 { { 95123, 10, -4 }, { 129764, 10, -4 }, { 75135, 10, -4 }, { 38725, 10, -4 }, { 61778, 10, -4 }, { 49352, 10, -4 }, { 35995, 10, -4 }, { 51528, 10, -4 }, { 67992, 10, -4 }, { 112443, 10, -4 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 35995, 10, -4 }, { 112443, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 32888, 10, -4 }, { 32888, 10, -4 }, { 4578, 10, -3 }, { 48887, 10, -4 }, { 52459, 10, -4 }, { 58672, 10, -4 }, { 62244, 10, -4 }, { 6535, 10, -3 }, { 551, 10, -2 }, { 58207, 10, -4 }, { 112443, 10, -4 }, { 112443, 10, -4 }, { 103783, 10, -4 }, { 121104, 10, -4 }, { 103783, 10, -4 }, { 121104, 10, -4 }, { 54635, 10, -4 }, { 112443, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 44746, 10, -4 }, { 66384, 10, -4 }, { 49631, 10, -4 }, { 51274, 10, -4 }, { 98414, 10, -4 }, { 126473, 10, -4 }, { 60528, 10, -4 }, { 56561, 10, -4 }, { 48742, 10, -4 }, { 117813, 10, -4 } }, y { { 62465, 10, -4 }, { 62465, 10, -4 }, { 43354, 10, -4 }, { 17552, 10, -4 }, { 5824, 10, -3 }, { 20219, 10, -4 }, { 0, 10, 0 }, { 82631, 10, -4 }, { 7725, 10, -3 }, { 72465, 10, -4 }, { 22553, 10, -4 }, { 12552, 10, -4 }, { 35105, 10, -4 }, { 22465, 10, -4 }, { 22553, 10, -4 }, { 12552, 10, -4 }, { 27553, 10, -4 }, { 7553, 10, -4 }, { 256, 10, -2 }, { 9505, 10, -4 }, { 37167, 10, -4 }, { 46672, 10, -4 }, { 29724, 10, -4 }, { 48735, 10, -4 }, { 31786, 10, -4 }, { 41292, 10, -4 }, { 65683, 10, -4 }, { 75188, 10, -4 }, { 62465, 10, -4 }, { 42465, 10, -4 }, { 57465, 10, -4 }, { 57465, 10, -4 }, { 47465, 10, -4 }, { 47465, 10, -4 }, { 92136, 10, -4 }, { 32465, 10, -4 }, { 28379, 10, -4 }, { 21476, 10, -4 }, { 13629, 10, -4 }, { 6726, 10, -4 }, { 32302, 10, -4 }, { 32302, 10, -4 }, { 2803, 10, -4 }, { 2803, 10, -4 }, { 51287, 10, -4 }, { 27172, 10, -4 }, { 68603, 10, -4 }, { 60804, 10, -4 }, { 44365, 10, -4 }, { 44365, 10, -4 }, { 9021, 10, -3 }, { 98029, 10, -4 }, { 94062, 10, -4 }, { 75565, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 11, 12, 21, 21, 22, 23, 24, 25, 29, 29, 30, 30, 31, 32 }, aid2 { 19, 20, 12, 19, 20, 22, 23, 24, 25, 26, 26, 31, 32, 33, 34, 33, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 744, 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 9 }, { 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 5 }, { 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 '00000371E07BB9006403000000000000000000000001600000003C60 80000000000058014000001F06280800000C0EC7D82EB3CF82000608B80624D27C00A21001602F 101388180C6E8808A622A39B9384700464C61128D80F90C0000E20004000200000804000800040 000100000000000000'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-hydroxy-3,5-diiodo-benzonitrile;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]py ridazin-1-ylidene)amino]phenyl]sulfanylacetate" }, { 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-[[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4] thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]acetic acid methyl ester;4-hydroxy-3,5-diiodobenzonitrile" }, { 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-hydroxy-3,5-diiodobenzonitrile;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]py ridazin-1-ylidene)amino]phenyl]sulfanylacetate" }, { 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-hydroxy-3,5-diiodobenzonitrile;methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]py ridazin-1-ylidene)amino]phenyl]sulfanylacetate" }, { 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 "3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;methyl 2-[2-chloranyl-4-fluoranyl-5-[(3-oxidanylidene-5,6,7,8-tetrahydro-[1,3,4]thia diazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylethanoate" }, { 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-[[2-chloro-4-fluoro-5-[(3-keto-5,6,7,8-tetrahydro-[1,3,4 ]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]acetic acid methyl ester;4-hydroxy-3,5-diiodo-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H15ClFN3O3S2.C7H3I2NO/c1-23-13(21)8-24-12-7-11 (10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14;8-5-1-4(3-10)2-6(9)7(5)11/ h6-7H,2-5,8H2,1H3;1-2,11H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HQMJWQMUCNUPHL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "773.85315" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18ClFI2N4O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "774.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl.C1=C(C=C( C(=C1I)O)I)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl.C1=C(C=C( C(=C1I)O)I)C#N" }, { 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 { 157, 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 "773.85315" } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }