PC-Compounds ::= { { id { id cid 56454906 }, 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 }, element { s, 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, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 6, 9, 15, 21, 5, 9, 23, 6, 8, 10, 8, 11, 16, 24, 13, 11, 25, 26, 14, 17, 18, 14, 27, 28, 19, 20, 29, 30, 31, 19, 32, 20, 33, 34, 35, 22, 23, 36, 37, 38, 39 }, order { single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 22, bottom 23, below 36, parity any, type tetrahedral }, planar { left 13, ltop 9, lbottom 27, right 14, rtop 28, 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 }, conformers { { x { { 55443, 10, -4 }, { 116279, 10, -4 }, { 55443, 10, -4 }, { 141279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 106279, 10, -4 }, { 2, 10, 0 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 121279, 10, -4 }, { 116279, 10, -4 }, { 131279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 74379, 10, -4 }, { 73179, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 88179, 10, -4 }, { 88179, 10, -4 }, { 104379, 10, -4 }, { 104379, 10, -4 }, { 115079, 10, -4 }, { 11091, 10, -3 }, { 113179, 10, -4 }, { 121648, 10, -4 } }, y { { -57, 10, -4 }, { -67, 10, -3 }, { 16038, 10, -4 }, { -933, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -201, 10, -3 }, { 299, 10, -3 }, { -67, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { 1799, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { -933, 10, -3 }, { 2419, 10, -3 }, { -821, 10, -3 }, { -11, 10, -3 }, { 1336, 10, -3 }, { -6039, 10, -4 }, { 2336, 10, -3 }, { 2109, 10, -3 }, { 12621, 10, -4 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -933, 10, -3 }, { -1489, 10, -3 }, { -2336, 10, -3 }, { -2109, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 1, 1, 3, 3, 5, 5, 6, 7, 7, 10, 12, 12, 15, 15, 17, 18, 21 }, aid2 { 6, 9, 5, 9, 6, 8, 10, 8, 11, 11, 17, 18, 19, 20, 19, 20, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 463, 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 4 }, { 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 4 }, { 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 '00000371E07B20004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C1CA1DE0232C7B2081408B4072462440083F8A0612A 3848983C366C980CA6A2E4B19B863828E4C011E8E80790C0000E30000040000001006000008000 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-(5-methyl-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-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenox y]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-(5-methyl-1,3-benzothiazol-2-yl)ethenyl ]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-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenox y]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-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenox y]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-(5-methyl-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/C19H16N2OS/c1-13-3-9-18-17(11-13)21-19(23-18)10-6 -15-4-7-16(8-5-15)22-14(2)12-20/h3-11,14H,1-2H3/b10-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HXVXYWHWCCSGAM-UXBLZVDNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "320.09833431" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)SC(=N2)C=CC3=CC=C(C=C3)OC(C)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)SC(=N2)/C=C/C3=CC=C(C=C3)OC(C)C#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 { 742, 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 "320.09833431" } }, count { heavy-atom 23, 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 } } }