PC-Compounds ::= { { id { id cid 10289076 }, 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 }, element { s, s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 16, 15, 19, 30, 30, 30, 28, 32, 33, 57, 33, 11, 16, 11, 12, 13, 14, 34, 35, 15, 36, 37, 18, 38, 39, 40, 41, 17, 20, 21, 42, 43, 44, 25, 27, 23, 45, 24, 46, 23, 24, 30, 48, 49, 26, 47, 28, 31, 29, 50, 29, 51, 52, 53, 54, 33, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 55, 56, 57 }, conformers { { x { { 122439, 10, -4 }, { 87648, 10, -4 }, { 114349, 10, -4 }, { 104349, 10, -4 }, { 124349, 10, -4 }, { 47867, 10, -4 }, { 26166, 10, -4 }, { 27976, 10, -4 }, { 106259, 10, -4 }, { 119349, 10, -4 }, { 109349, 10, -4 }, { 125227, 10, -4 }, { 103471, 10, -4 }, { 135172, 10, -4 }, { 93526, 10, -4 }, { 114349, 10, -4 }, { 114349, 10, -4 }, { 14105, 10, -3 }, { 77703, 10, -4 }, { 105689, 10, -4 }, { 123009, 10, -4 }, { 114349, 10, -4 }, { 105689, 10, -4 }, { 123009, 10, -4 }, { 73635, 10, -4 }, { 6369, 10, -3 }, { 71825, 10, -4 }, { 57812, 10, -4 }, { 6188, 10, -3 }, { 114349, 10, -4 }, { 59623, 10, -4 }, { 41989, 10, -4 }, { 32044, 10, -4 }, { 126936, 10, -4 }, { 119654, 10, -4 }, { 109043, 10, -4 }, { 101762, 10, -4 }, { 133463, 10, -4 }, { 140744, 10, -4 }, { 87953, 10, -4 }, { 95235, 10, -4 }, { 146066, 10, -4 }, { 144694, 10, -4 }, { 136034, 10, -4 }, { 100319, 10, -4 }, { 128378, 10, -4 }, { 7728, 10, -3 }, { 100319, 10, -4 }, { 128378, 10, -4 }, { 74346, 10, -4 }, { 58235, 10, -4 }, { 53959, 10, -4 }, { 57101, 10, -4 }, { 65287, 10, -4 }, { 47562, 10, -4 }, { 4028, 10, -3 }, { 2, 10, 0 } }, y { { 10139, 10, -4 }, { 34785, 10, -4 }, { -45739, 10, -4 }, { -35739, 10, -4 }, { -35739, 10, -4 }, { 30604, 10, -4 }, { 45739, 10, -4 }, { 28513, 10, -4 }, { 10139, 10, -4 }, { 1965, 10, -3 }, { 1965, 10, -3 }, { 2774, 10, -3 }, { 2774, 10, -3 }, { 26695, 10, -4 }, { 26695, 10, -4 }, { 4261, 10, -4 }, { -5739, 10, -4 }, { 34785, 10, -4 }, { 3374, 10, -3 }, { -10739, 10, -4 }, { -10739, 10, -4 }, { -25739, 10, -4 }, { -20739, 10, -4 }, { -20739, 10, -4 }, { 24604, 10, -4 }, { 23559, 10, -4 }, { 4183, 10, -3 }, { 31649, 10, -4 }, { 40784, 10, -4 }, { -35739, 10, -4 }, { 14423, 10, -4 }, { 38694, 10, -4 }, { 37648, 10, -4 }, { 337, 10, -2 }, { 30458, 10, -4 }, { 30458, 10, -4 }, { 337, 10, -2 }, { 20735, 10, -4 }, { 23977, 10, -4 }, { 23977, 10, -4 }, { 20735, 10, -4 }, { 31141, 10, -4 }, { 39801, 10, -4 }, { 38429, 10, -4 }, { -7639, 10, -4 }, { -7639, 10, -4 }, { 19588, 10, -4 }, { -23839, 10, -4 }, { -23839, 10, -4 }, { 47494, 10, -4 }, { 458, 10, -2 }, { 16945, 10, -4 }, { 8759, 10, -4 }, { 11902, 10, -4 }, { 41412, 10, -4 }, { 44654, 10, -4 }, { 45091, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 17, 17, 19, 19, 20, 21, 22, 22, 25, 26, 27, 28 }, aid2 { 10, 16, 11, 16, 11, 20, 21, 25, 27, 23, 24, 23, 24, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 616, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 "2021.10.14" }, value binary '00000371E07A31806000000000000000000000000001600000003060 0000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBE80790C0200E40800080000800008100010000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]th iazol-4-yl]ethylsulfanyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-4 -thiazolyl]ethylthio]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-4-yl]ethylsulfanyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-4-yl]ethylsulfanyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-4-yl]ethylsulfanyl]phenoxy]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]th iazol-4-yl]ethylthio]phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H24F3NO3S2/c1-3-4-21-19(28-23(33-21)16-5-7-17( 8-6-16)24(25,26)27)11-12-32-18-9-10-20(15(2)13-18)31-14-22(29)30/h5-10,13H,3-4 ,11-12,14H2,1-2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UNKPQBGGBRYPSS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 71, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "495.11497046" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)CCSC3=CC(=C(C=C3)OCC( =O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)CCSC3=CC(=C(C=C3)OCC( =O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "495.11497046" } }, count { heavy-atom 33, 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 1, tautomers -1 } } }