PC-Compounds ::= { { id { id cid 60166650 }, 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, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 30, 30, 30, 32, 32, 32 }, aid2 { 10, 17, 12, 16, 31, 31, 31, 23, 32, 33, 57, 33, 14, 16, 11, 12, 34, 13, 35, 36, 14, 15, 37, 38, 18, 39, 40, 41, 19, 20, 21, 42, 43, 44, 24, 25, 22, 45, 26, 46, 23, 30, 26, 28, 47, 29, 48, 49, 28, 29, 31, 50, 51, 52, 53, 54, 33, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 34, 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, 55, 56, 57 }, conformers { { x { { 51701, 10, -4 }, { 38968, 10, -4 }, { 30878, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 75212, 10, -4 }, { 72956, 10, -4 }, { 86968, 10, -4 }, { 22788, 10, -4 }, { 41756, 10, -4 }, { 37688, 10, -4 }, { 35878, 10, -4 }, { 27743, 10, -4 }, { 25878, 10, -4 }, { 23676, 10, -4 }, { 30878, 10, -4 }, { 57579, 10, -4 }, { 2, 10, 0 }, { 30878, 10, -4 }, { 67524, 10, -4 }, { 53511, 10, -4 }, { 73402, 10, -4 }, { 69334, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 59389, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 83347, 10, -4 }, { 30878, 10, -4 }, { 71145, 10, -4 }, { 77023, 10, -4 }, { 454, 10, -2 }, { 43704, 10, -4 }, { 37256, 10, -4 }, { 21727, 10, -4 }, { 28176, 10, -4 }, { 2934, 10, -3 }, { 21154, 10, -4 }, { 18012, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 70046, 10, -4 }, { 47345, 10, -4 }, { 44908, 10, -4 }, { 16848, 10, -4 }, { 56868, 10, -4 }, { 44908, 10, -4 }, { 16848, 10, -4 }, { 82699, 10, -4 }, { 89513, 10, -4 }, { 83995, 10, -4 }, { 66838, 10, -4 }, { 66005, 10, -4 }, { 766, 10, -2 } }, y { { 4348, 10, -4 }, { -12208, 10, -4 }, { -68086, 10, -4 }, { -58086, 10, -4 }, { -58086, 10, -4 }, { 36708, 10, -4 }, { 6307, 10, -3 }, { 52889, 10, -4 }, { -12208, 10, -4 }, { 5393, 10, -4 }, { 14529, 10, -4 }, { -2697, 10, -4 }, { 15574, 10, -4 }, { -2697, 10, -4 }, { 24709, 10, -4 }, { -18086, 10, -4 }, { 12438, 10, -4 }, { 5393, 10, -4 }, { -28086, 10, -4 }, { 11393, 10, -4 }, { 21573, 10, -4 }, { 19483, 10, -4 }, { 28618, 10, -4 }, { -33086, 10, -4 }, { -33086, 10, -4 }, { 29664, 10, -4 }, { -48086, 10, -4 }, { -43086, 10, -4 }, { -43086, 10, -4 }, { 18438, 10, -4 }, { -58086, 10, -4 }, { 45844, 10, -4 }, { 53934, 10, -4 }, { 10409, 10, -4 }, { 16029, 10, -4 }, { 20713, 10, -4 }, { 14074, 10, -4 }, { 9389, 10, -4 }, { 27231, 10, -4 }, { 30373, 10, -4 }, { 22188, 10, -4 }, { 9037, 10, -4 }, { 10409, 10, -4 }, { 1749, 10, -4 }, { 5729, 10, -4 }, { 22222, 10, -4 }, { -29986, 10, -4 }, { -29986, 10, -4 }, { 35328, 10, -4 }, { -46186, 10, -4 }, { -46186, 10, -4 }, { 12272, 10, -4 }, { 1779, 10, -3 }, { 24604, 10, -4 }, { 50304, 10, -4 }, { 42377, 10, -4 }, { 68086, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 12, 17, 17, 19, 19, 20, 21, 22, 23, 24, 25, 27, 27 }, aid2 { 12, 16, 14, 16, 11, 14, 20, 21, 24, 25, 22, 26, 23, 26, 28, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 631, 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 9 }, { 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 0000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBE80790C0200E40800080000800008100010000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]th iazol-5-yl]butylsulfanyl]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 "2021.05.07" }, value sval "2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-5 -thiazolyl]butylthio]phenoxy]acetic 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-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic 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-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic 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-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-5-yl]butylsulfanyl]phenoxy]ethanoic 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-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]th iazol-5-yl]butylthio]phenoxy]acetic 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/C24H24F3NO3S2/c1-4-5-20(32-18-10-11-19(14(2)12-18 )31-13-21(29)30)22-15(3)28-23(33-22)16-6-8-17(9-7-16)24(25,26)27/h6-12,20H,4-5 ,13H2,1-3H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NSJOUOFECXFWLG-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 { 72, 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 "495.11497046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C)SC3=CC(=C(C=C3)OC C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C)SC3=CC(=C(C=C3)OC C(=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 "2021.05.07" }, 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 "495.11497046" } }, count { heavy-atom 33, 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 } } }