PC-Compounds ::= { { id { id cid 56455962 }, 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 }, 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, 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, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 8, 16, 21, 12, 23, 7, 8, 24, 7, 10, 11, 13, 15, 17, 18, 12, 25, 14, 26, 14, 15, 27, 28, 29, 19, 20, 19, 30, 20, 31, 32, 33, 22, 24, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 22, bottom 24, below 34, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 27, right 15, rtop 29, rbottom 9, 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 }, conformers { { x { { 64103, 10, -4 }, { 124939, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 149939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 94939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 84939, 10, -4 }, { 114939, 10, -4 }, { 99939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 129939, 10, -4 }, { 124939, 10, -4 }, { 2, 10, 0 }, { 139939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 83039, 10, -4 }, { 31951, 10, -4 }, { 81839, 10, -4 }, { 96839, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 113039, 10, -4 }, { 123739, 10, -4 }, { 11957, 10, -3 }, { 121839, 10, -4 }, { 130309, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 16038, 10, -4 }, { -67, 10, -3 }, { 1799, 10, -3 }, { -57, 10, -4 }, { -933, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { 1799, 10, -3 }, { -201, 10, -3 }, { 1299, 10, -3 }, { 799, 10, -3 }, { 299, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 1299, 10, -3 }, { -933, 10, -3 }, { 2419, 10, -3 }, { -821, 10, -3 }, { 1336, 10, -3 }, { -11, 10, -3 }, { -6039, 10, -4 }, { 1336, 10, -3 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -147, 10, -2 }, { -933, 10, -3 }, { -1489, 10, -3 }, { -2336, 10, -3 }, { -2109, 10, -3 }, { 1836, 10, -3 }, { 989, 10, -3 }, { 7621, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 1, 1, 4, 4, 6, 6, 7, 9, 9, 10, 11, 12, 16, 16, 17, 18, 21 }, aid2 { 6, 8, 7, 8, 7, 10, 11, 17, 18, 12, 14, 14, 19, 20, 19, 20, 22 } } } } } }, 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 { 481, 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 5 }, { 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 0000000000005801F400001E04000000000C1CA1DE0232C7B2081408B4072462440083F8A0612A 3848983C366C980CA6A2E4B19B863828E4C011E8E807B0C0000E20400004000001004080000800 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 "2-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)vinyl]phenoxy ]propanenitrile" }, { 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-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]pheno xy]propanenitrile" }, { 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-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)etheny l]phenoxy]propanenitrile" }, { 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-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]pheno xy]propanenitrile" }, { 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-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]pheno xy]propanenitrile" }, { 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-[4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)vinyl]phenoxy ]propionitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N2O2S/c1-13(12-20)23-15-6-3-14(4-7-15)5-10- 19-21-17-9-8-16(22-2)11-18(17)24-19/h3-11,13H,1-2H3/b10-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AOPDINHWSOIHMF-BJMVGYQFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "336.09324893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C#N)OC1=CC=C(C=C1)C=CC2=NC3=C(S2)C=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C#N)OC1=CC=C(C=C1)/C=C/C2=NC3=C(S2)C=C(C=C3)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 { 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 "336.09324893" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }