PC-Compounds ::= { { id { id cid 56406794 }, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 10, 12, 6, 8, 11, 12, 23, 6, 13, 24, 25, 26, 27, 9, 14, 15, 9, 16, 28, 11, 19, 20, 17, 23, 29, 30, 17, 31, 18, 32, 18, 33, 34, 35, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, double, triple, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 7, lbottom 31, right 17, rtop 34, 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 { { 46783, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 132619, 10, -4 }, { 112619, 10, -4 }, { 107619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 122619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 97619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 106542, 10, -4 }, { 113445, 10, -4 }, { 79519, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 103819, 10, -4 }, { 65719, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -613, 10, -4 }, { -0, 10, 0 }, { -16708, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { -366, 10, -3 }, { -1366, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -1732, 10, -3 }, { -25981, 10, -4 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -25981, 10, -4 }, { 134, 10, -3 }, { -1866, 10, -3 }, { -366, 10, -3 }, { -1366, 10, -3 }, { 1732, 10, -3 }, { 14766, 10, -4 }, { 10781, 10, -4 }, { -6106, 10, -4 }, { -2121, 10, -4 }, { -3291, 10, -4 }, { 2554, 10, -4 }, { 654, 10, -3 }, { -2269, 10, -3 }, { -3135, 10, -3 }, { -1732, 10, -3 }, { -3291, 10, -4 }, { -3135, 10, -3 }, { 754, 10, -3 }, { -2486, 10, -3 }, { -56, 10, -3 }, { -1676, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 7, 7, 8, 8, 10, 10, 11, 15, 16, 19, 20, 21 }, aid2 { 10, 12, 11, 12, 9, 15, 9, 16, 11, 19, 20, 18, 18, 21, 22, 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 { 444, 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 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 '00000371E07B20004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0230C7B2081408B4072462440083F8A0612A 3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0100E00000100000001000000020000 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-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butanenit rile" }, { 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-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanen itrile" }, { 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-(1,3-benzothiazol-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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanen itrile" }, { 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-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]butanen itrile" }, { 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-(1,3-benzothiazol-2-yl)vinyl]phenoxy]butyronit rile" }, { 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/c20-12-3-4-13-22-16-7-5-6-15(14-16)10- 11-19-21-17-8-1-2-9-18(17)23-19/h1-2,5-11,14H,3-4,13H2/b11-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DOAIBQPLOCZGEL-ZHACJKMWSA-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 "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 "C1=CC=C2C(=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 "C1=CC=C2C(=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 { 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 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 } } }