PC-Compounds ::= { { id { id cid 56405736 }, 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, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25 }, aid2 { 6, 12, 9, 11, 17, 25, 8, 12, 24, 8, 14, 9, 18, 26, 27, 15, 28, 29, 13, 16, 20, 13, 21, 19, 30, 17, 31, 22, 32, 19, 33, 22, 24, 34, 35, 36, 23, 37, 23, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 10, lbottom 33, right 19, rtop 36, rbottom 12, parity opposite, 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 { { 64103, 10, -4 }, { 114939, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 149939, 10, -4 }, { 54641, 10, -4 }, { 129939, 10, -4 }, { 54641, 10, -4 }, { 124939, 10, -4 }, { 94939, 10, -4 }, { 109939, 10, -4 }, { 69939, 10, -4 }, { 99939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 84939, 10, -4 }, { 3732, 10, -3 }, { 139939, 10, -4 }, { 79939, 10, -4 }, { 99939, 10, -4 }, { 114939, 10, -4 }, { 3732, 10, -3 }, { 109939, 10, -4 }, { 144939, 10, -4 }, { 2, 10, 0 }, { 124113, 10, -4 }, { 131016, 10, -4 }, { 130765, 10, -4 }, { 123863, 10, -4 }, { 96839, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 81839, 10, -4 }, { 145765, 10, -4 }, { 138863, 10, -4 }, { 83039, 10, -4 }, { 96839, 10, -4 }, { 121139, 10, -4 }, { 31951, 10, -4 }, { 113039, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 29028, 10, -4 }, { -5, 10, -1 }, { 30981, 10, -4 }, { 12933, 10, -4 }, { -30981, 10, -4 }, { 25981, 10, -4 }, { -1366, 10, -3 }, { 15981, 10, -4 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 30981, 10, -4 }, { 10981, 10, -4 }, { 1232, 10, -3 }, { 25981, 10, -4 }, { -1366, 10, -3 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 15981, 10, -4 }, { 20981, 10, -4 }, { -2232, 10, -3 }, { 25981, 10, -4 }, { -15781, 10, -4 }, { -19766, 10, -4 }, { -2879, 10, -4 }, { 1106, 10, -4 }, { -1709, 10, -4 }, { 37181, 10, -4 }, { 4781, 10, -4 }, { 6951, 10, -4 }, { -1154, 10, -3 }, { -7554, 10, -4 }, { 2635, 10, -3 }, { 2635, 10, -3 }, { 1232, 10, -3 }, { 12881, 10, -4 }, { 2635, 10, -3 }, { 3135, 10, -3 }, { 22881, 10, -4 }, { 20611, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 6, 8, 10, 10, 11, 11, 14, 15, 17, 20, 21 }, aid2 { 6, 12, 8, 12, 8, 14, 15, 13, 20, 13, 21, 17, 22, 22, 23, 23 } } } } } }, 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 { 489, 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 5 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232C7B2081408B4072462440083F8A0612A 3848983C366C980CA6A2E4B19B863828E4C011E8E80FB0C0100E00400104000001000080020800 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-[(E)-2-(6-methoxy-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-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]pheno xy]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-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)etheny l]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-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]pheno xy]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-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]pheno xy]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-[(E)-2-(6-methoxy-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/C20H18N2O2S/c1-23-16-8-9-18-19(14-16)25-20(22-18) 10-7-15-5-4-6-17(13-15)24-12-3-2-11-21/h4-10,13-14H,2-3,12H2,1H3/b10-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BEFCPYGJHBVAJZ-JXMROGBWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "350.10889899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "350.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)N=C(S2)C=CC3=CC(=CC=C3)OCCCC#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)N=C(S2)/C=C/C3=CC(=CC=C3)OCCCC#N" }, { 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 { 834, 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 "350.10889899" } }, count { heavy-atom 25, 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 } } }