PC-Compounds ::= { { id { id cid 69718031 }, 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 }, element { s, s, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 13, 15, 14, 20, 28, 30, 9, 11, 23, 51, 23, 18, 20, 10, 23, 31, 21, 32, 33, 12, 17, 16, 22, 16, 19, 15, 18, 34, 35, 36, 19, 37, 25, 38, 24, 39, 40, 41, 42, 43, 44, 26, 27, 45, 46, 47, 28, 48, 29, 49, 30, 30, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 23, below 31, 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 }, conformers { { x { { 3732, 10, -3 }, { 54071, 10, -4 }, { 54602, 10, -4 }, { 74492, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 56859, 10, -4 }, { 2838, 10, -3 }, { 52791, 10, -4 }, { 66804, 10, -4 }, { 58669, 10, -4 }, { 72682, 10, -4 }, { 68614, 10, -4 }, { 40611, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 30296, 10, -4 }, { 22484, 10, -4 }, { 26464, 10, -4 }, { 46625, 10, -4 }, { 69326, 10, -4 }, { 78848, 10, -4 }, { 54641, 10, -4 } }, y { { -68, 10, -3 }, { -21558, 10, -4 }, { -6552, 10, -3 }, { -63429, 10, -4 }, { 3932, 10, -3 }, { 5932, 10, -3 }, { 5932, 10, -3 }, { -31069, 10, -4 }, { 4432, 10, -3 }, { 3932, 10, -3 }, { 2932, 10, -3 }, { 2432, 10, -3 }, { 932, 10, -3 }, { -1568, 10, -3 }, { -568, 10, -3 }, { 1432, 10, -3 }, { 2432, 10, -3 }, { -21558, 10, -4 }, { 1432, 10, -3 }, { -31069, 10, -4 }, { 4432, 10, -3 }, { 2932, 10, -3 }, { 5432, 10, -3 }, { -39159, 10, -4 }, { -18468, 10, -4 }, { -48294, 10, -4 }, { -38114, 10, -4 }, { -56384, 10, -4 }, { -46204, 10, -4 }, { -55339, 10, -4 }, { 4742, 10, -3 }, { 3457, 10, -3 }, { 3457, 10, -3 }, { -6757, 10, -4 }, { 146, 10, -4 }, { 1122, 10, -3 }, { 2742, 10, -3 }, { 1122, 10, -3 }, { 3895, 10, -3 }, { 4742, 10, -3 }, { 49689, 10, -4 }, { 34689, 10, -4 }, { 3242, 10, -3 }, { 2395, 10, -3 }, { -12571, 10, -4 }, { -16552, 10, -4 }, { -24364, 10, -4 }, { -48942, 10, -4 }, { -32449, 10, -4 }, { -45556, 10, -4 }, { 6552, 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, 8, 8, 9, 11, 11, 12, 13, 13, 14, 17, 24, 24, 26, 27, 28, 29 }, aid2 { 14, 20, 18, 20, 10, 12, 17, 16, 16, 19, 18, 19, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 573, 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 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 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 '00000371E07A31806000000000000000000000000001600000003060 0000000000000001D000001F04000800000C1CA5DE0AB28F92081608AC0324F24C0282F8A06128 3808983D764C980D26B2E4B11F867828E4C011EBA80790C0200E00800080000800000100010000 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 "2-[4-[[2-(3,4-difluorophenyl)-4-methyl-thiazol-5-yl]methyl sulfanyl]-2-methyl-phenoxy]butanoic acid" }, { 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-[4-[[2-(3,4-difluorophenyl)-4-methyl-5-thiazolyl]methylt hio]-2-methylphenoxy]butanoic acid" }, { 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-[4-[[2-(3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]me thylsulfanyl]-2-methylphenoxy]butanoic acid" }, { 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-[4-[[2-(3,4-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]me thylsulfanyl]-2-methylphenoxy]butanoic acid" }, { 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-[4-[[2-[3,4-bis(fluoranyl)phenyl]-4-methyl-1,3-thiazol-5 -yl]methylsulfanyl]-2-methyl-phenoxy]butanoic acid" }, { 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-[4-[[2-(3,4-difluorophenyl)-4-methyl-thiazol-5-yl]methyl thio]-2-methyl-phenoxy]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21F2NO3S2/c1-4-18(22(26)27)28-19-8-6-15(9-12( 19)2)29-11-20-13(3)25-21(30-20)14-5-7-16(23)17(24)10-14/h5-10,18H,4,11H2,1-3H3 ,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPCNNDOPQPSWJT-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 { 61, 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 "449.09309220" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F2NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "449.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)F)F) C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C(=O)O)OC1=C(C=C(C=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)F)F) C)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 { 113, 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 "449.09309220" } }, count { heavy-atom 30, 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 } } }