PC-Compounds ::= { { id { id cid 56401961 }, 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 }, element { s, f, f, f, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 10, 13, 23, 23, 23, 18, 19, 9, 13, 28, 29, 10, 12, 14, 12, 16, 23, 30, 20, 16, 31, 21, 22, 24, 32, 18, 26, 33, 34, 35, 36, 21, 25, 22, 28, 37, 38, 27, 39, 27, 42, 29, 40, 41, 43 }, order { single, single, single, single, single, single, single, single, double, triple, triple, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 13, lbottom 28, right 22, rtop 15, rbottom 38, 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 }, conformers { { x { { 69164, 10, -4 }, { 25061, 10, -4 }, { 28721, 10, -4 }, { 38721, 10, -4 }, { 6, 10, 0 }, { 69164, 10, -4 }, { 95, 10, -1 }, { 2, 10, 0 }, { 59702, 10, -4 }, { 59702, 10, -4 }, { 42381, 10, -4 }, { 51042, 10, -4 }, { 75, 10, -1 }, { 51042, 10, -4 }, { 85, 10, -1 }, { 42381, 10, -4 }, { 45, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 85, 10, -1 }, { 75, 10, -1 }, { 9, 10, 0 }, { 33721, 10, -4 }, { 9, 10, 0 }, { 75, 10, -1 }, { 4, 10, 0 }, { 85, 10, -1 }, { 9, 10, 0 }, { 3, 10, 0 }, { 51042, 10, -4 }, { 51042, 10, -4 }, { 37012, 10, -4 }, { 46077, 10, -4 }, { 39174, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 719, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 38923, 10, -4 }, { 45826, 10, -4 }, { 719, 10, -2 }, { 881, 10, -2 } }, y { { 4273, 10, -4 }, { 2732, 10, -3 }, { 1366, 10, -3 }, { 30981, 10, -4 }, { -1366, 10, -3 }, { 20368, 10, -4 }, { 29641, 10, -4 }, { -30981, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 1732, 10, -3 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 2321, 10, -4 }, { -5, 10, -1 }, { 7321, 10, -4 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { 2232, 10, -3 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { -30981, 10, -4 }, { -2232, 10, -3 }, { 20981, 10, -4 }, { -30981, 10, -4 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { 4221, 10, -4 }, { -16215, 10, -4 }, { -202, 10, -2 }, { -28426, 10, -4 }, { -24441, 10, -4 }, { 369, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -37087, 10, -4 }, { -33101, 10, -4 }, { -2769, 10, -3 }, { -2769, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 9, 10, 11, 11, 14, 15, 15, 19, 19, 24, 25 }, aid2 { 10, 13, 9, 13, 10, 12, 14, 12, 16, 16, 21, 24, 21, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 692, 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 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 '00000371C07B21804000000000000000000000000001600000003060 0000000000005801F400001F04000000000C0CA1DE1230C7B2081408B40724624400A3F8A0612A 3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0100E10000140000001002000028000 000200000000000000'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 "4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol- 2-yl]vinyl]phenoxy]butanenitrile" }, { 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 "4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol- 2-yl]ethenyl]phenoxy]butanenitrile" }, { 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 "4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzot hiazol-2-yl]ethenyl]phenoxy]butanenitrile" }, { 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 "4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol- 2-yl]ethenyl]phenoxy]butanenitrile" }, { 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 "4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol- 2-yl]ethenyl]phenoxy]butanenitrile" }, { 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 "4-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-1,3-benzothiazol- 2-yl]vinyl]phenoxy]butyronitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H14F3N3OS/c22-21(23,24)16-6-7-19-18(12-16)27-2 0(29-19)15(13-26)10-14-4-3-5-17(11-14)28-9-2-1-8-25/h3-7,10-12H,1-2,9H2/b15-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BFWZLWVJRCWFAO-GDNBJRDFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "413.08096774" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H14F3N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)OCCCC#N)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)OCCCC#N)/C=C(/C#N)\C2=NC3=C(S2)C=CC(=C3)C(F) (F)F" }, { 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 { 979, 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 "413.08096774" } }, count { heavy-atom 29, 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 } } }