PC-Compounds ::= { { id { id cid 70688075 }, 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, 58, 59, 60 }, 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, 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, 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, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31, 33, 33, 33 }, aid2 { 10, 18, 13, 16, 32, 32, 32, 24, 33, 34, 60, 34, 15, 16, 11, 13, 35, 12, 36, 37, 14, 38, 39, 15, 17, 40, 41, 19, 20, 42, 43, 44, 21, 22, 45, 46, 47, 26, 27, 23, 48, 25, 49, 24, 31, 25, 50, 29, 51, 30, 52, 29, 30, 32, 53, 54, 55, 56, 57, 34, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 13, below 35, 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, 58, 59, 60 }, conformers { { x { { 5797, 10, -3 }, { 45238, 10, -4 }, { 37147, 10, -4 }, { 27147, 10, -4 }, { 47147, 10, -4 }, { 81482, 10, -4 }, { 79225, 10, -4 }, { 93238, 10, -4 }, { 29057, 10, -4 }, { 48025, 10, -4 }, { 43958, 10, -4 }, { 34013, 10, -4 }, { 42147, 10, -4 }, { 29945, 10, -4 }, { 32147, 10, -4 }, { 37147, 10, -4 }, { 2, 10, 0 }, { 63848, 10, -4 }, { 2627, 10, -3 }, { 37147, 10, -4 }, { 73794, 10, -4 }, { 59781, 10, -4 }, { 79671, 10, -4 }, { 75604, 10, -4 }, { 65659, 10, -4 }, { 45808, 10, -4 }, { 28487, 10, -4 }, { 37147, 10, -4 }, { 45808, 10, -4 }, { 28487, 10, -4 }, { 89616, 10, -4 }, { 37147, 10, -4 }, { 77414, 10, -4 }, { 83292, 10, -4 }, { 51669, 10, -4 }, { 49974, 10, -4 }, { 43525, 10, -4 }, { 27997, 10, -4 }, { 34445, 10, -4 }, { 35961, 10, -4 }, { 29513, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 31285, 10, -4 }, { 22625, 10, -4 }, { 21254, 10, -4 }, { 76315, 10, -4 }, { 53615, 10, -4 }, { 63137, 10, -4 }, { 51177, 10, -4 }, { 23118, 10, -4 }, { 51177, 10, -4 }, { 23118, 10, -4 }, { 88968, 10, -4 }, { 95783, 10, -4 }, { 90265, 10, -4 }, { 73108, 10, -4 }, { 72274, 10, -4 }, { 82869, 10, -4 } }, 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 }, { 15574, 10, -4 }, { -2697, 10, -4 }, { 24709, 10, -4 }, { -2697, 10, -4 }, { -18086, 10, -4 }, { 25755, 10, -4 }, { 12438, 10, -4 }, { 5393, 10, -4 }, { -28086, 10, -4 }, { 11393, 10, -4 }, { 21573, 10, -4 }, { 19483, 10, -4 }, { 28618, 10, -4 }, { 29664, 10, -4 }, { -33086, 10, -4 }, { -33086, 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 }, { 26209, 10, -4 }, { 30894, 10, -4 }, { 31921, 10, -4 }, { 26403, 10, -4 }, { 19588, 10, -4 }, { 9037, 10, -4 }, { 10409, 10, -4 }, { 1749, 10, -4 }, { 5729, 10, -4 }, { 22222, 10, -4 }, { 35328, 10, -4 }, { -29986, 10, -4 }, { -29986, 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, 13, 18, 18, 20, 20, 21, 22, 23, 24, 26, 27, 28, 28 }, aid2 { 13, 16, 15, 16, 11, 15, 21, 22, 26, 27, 23, 25, 24, 25, 29, 30, 29, 30 } } } } } }, 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 { 645, 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 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 "2021.05.07" }, value binary '00000371E07A31806000000000000000000000000001600000003060 0000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBE80790C0A00E40800080000800008100010000 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]pentylsulfanyl]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]pentylthio]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]pentylsulfanyl]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]pentylsulfanyl]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]pentylsulfanyl]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]pentylthio]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/C25H26F3NO3S2/c1-4-5-6-21(33-19-11-12-20(15(2)13- 19)32-14-22(30)31)23-16(3)29-24(34-23)17-7-9-18(10-8-17)25(26,27)28/h7-13,21H, 4-6,14H2,1-3H3,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JYVHKHHKUPLYOZ-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 { 77, 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 "509.13062052" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "509.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C)SC3=CC(=C(C=C3)O CC(=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 "CCCCC(C1=C(N=C(S1)C2=CC=C(C=C2)C(F)(F)F)C)SC3=CC(=C(C=C3)O CC(=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 "509.13062052" } }, count { heavy-atom 34, 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 } } }