PC-Compounds ::= { { id { id cid 56338560 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 19, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 11, 14, 25, 25, 25, 13, 26, 17, 29, 18, 30, 10, 14, 28, 11, 16, 23, 19, 20, 21, 17, 18, 22, 16, 24, 25, 31, 19, 20, 32, 33, 22, 34, 28, 24, 35, 36, 27, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 21, ltop 12, lbottom 34, right 22, rtop 14, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { 64103, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 64939, 10, -4 }, { 54939, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 89939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 79939, 10, -4 }, { 69939, 10, -4 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 64939, 10, -4 }, { 79939, 10, -4 }, { 69939, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 69939, 10, -4 }, { 64939, 10, -4 }, { 84939, 10, -4 }, { 49939, 10, -4 }, { 94939, 10, -4 }, { 45981, 10, -4 }, { 66839, 10, -4 }, { 91139, 10, -4 }, { 91139, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 74689, 10, -4 }, { 74689, 10, -4 }, { 5957, 10, -3 }, { 61839, 10, -4 }, { 70309, 10, -4 }, { 4457, 10, -3 }, { 46839, 10, -4 }, { 55309, 10, -4 }, { 94939, 10, -4 }, { 101139, 10, -4 }, { 94939, 10, -4 } }, y { { 12933, 10, -4 }, { 35981, 10, -4 }, { 2232, 10, -3 }, { 39641, 10, -4 }, { -2232, 10, -3 }, { -5, 10, -1 }, { -2232, 10, -3 }, { 29028, 10, -4 }, { 38301, 10, -4 }, { 25981, 10, -4 }, { 15981, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 20981, 10, -4 }, { 25981, 10, -4 }, { 30981, 10, -4 }, { -5, 10, -1 }, { -1366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 10981, 10, -4 }, { 15981, 10, -4 }, { 30981, 10, -4 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { 29641, 10, -4 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { 37181, 10, -4 }, { 903, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 4781, 10, -4 }, { 12881, 10, -4 }, { -34966, 10, -4 }, { -26996, 10, -4 }, { -36541, 10, -4 }, { -4501, 10, -3 }, { -42741, 10, -4 }, { -1056, 10, -3 }, { -1903, 10, -3 }, { -1676, 10, -3 }, { -28521, 10, -4 }, { -2232, 10, -3 }, { -1612, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 10, 10, 11, 12, 12, 13, 13, 15, 15, 17, 18, 23 }, aid2 { 11, 14, 10, 14, 11, 16, 23, 19, 20, 17, 18, 16, 24, 19, 20, 24 } } } } } }, 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 { 652, 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 0 }, { 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 6 }, { 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 '00000371E07B31804000000000000000000000000001600000003060 0000000000005801F400001F04000000000C0CA1DE1232C7B2081408B40724624400A3F8A0612A 3848983C36EC980DA7A2E4B19B86382AE5C015EAE80790E01C0E30000148000041006000029000 008200000000000000'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 "(Z)-3-(4-ethoxy-3,5-dimethoxy-phenyl)-2-[5-(trifluoromethy l)-1,3-benzothiazol-2-yl]prop-2-enenitrile" }, { 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 "(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-[5-(trifluoromethyl )-1,3-benzothiazol-2-yl]-2-propenenitrile" }, { 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 "(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-[5-(trifluor omethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile" }, { 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 "(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-[5-(trifluoromethyl )-1,3-benzothiazol-2-yl]prop-2-enenitrile" }, { 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 "(Z)-3-(4-ethoxy-3,5-dimethoxy-phenyl)-2-[5-(trifluoromethy l)-1,3-benzothiazol-2-yl]prop-2-enenitrile" }, { 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 "(Z)-3-(4-ethoxy-3,5-dimethoxy-phenyl)-2-[5-(trifluoromethy l)-1,3-benzothiazol-2-yl]acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17F3N2O3S/c1-4-29-19-16(27-2)8-12(9-17(19)28- 3)7-13(11-25)20-26-15-10-14(21(22,23)24)5-6-18(15)30-20/h5-10H,4H2,1-3H3/b13-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPTRLQIWGHVKDO-QPEQYQDCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "434.09119807" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17F3N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1OC)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1OC)/C=C(/C#N)\C2=NC3=C(S2)C=CC(=C3)C(F)(F) F)OC" }, { 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 { 926, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.09119807" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }