PC-Compounds ::= { { id { id cid 7966802 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 10, 13, 24, 15, 23, 9, 10, 22, 25, 11, 12, 16, 9, 18, 19, 14, 13, 26, 14, 27, 15, 22, 17, 17, 28, 29, 20, 30, 21, 31, 21, 32, 33, 25, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, triple, triple, double, single, single, single, double, 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 } }, stereo { planar { left 12, ltop 7, lbottom 27, right 14, rtop 22, rbottom 10, 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 }, conformers { { x { { 46783, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 132619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 } }, y { { 16708, 10, -4 }, { -1732, 10, -3 }, { -0, 10, 0 }, { 613, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { -0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { -866, 10, -3 }, { 866, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { -25981, 10, -4 }, { 866, 10, -3 }, { -1403, 10, -3 }, { -5369, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 1676, 10, -3 }, { 56, 10, -3 }, { 14766, 10, -4 }, { 10781, 10, -4 }, { -22881, 10, -4 }, { -3135, 10, -3 }, { -29081, 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, 7, 7, 8, 8, 9, 11, 13, 15, 16, 18, 19, 20 }, aid2 { 8, 10, 9, 10, 11, 16, 9, 18, 19, 13, 15, 17, 17, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 59, 10, 1 } }, { 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 6 }, { 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 '00000371C07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A 3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000 008200000000000000'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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methox y-phenyl]prop-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methox yphenyl]-2-propenenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3 -methoxyphenyl]prop-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methox yphenyl]prop-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methox y-phenyl]prop-2-enenitrile" }, { 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 "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methox y-phenyl]acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H13N3O2S/c1-23-17-11-13(6-7-16(17)24-9-8-20)10 -14(12-21)19-22-15-4-2-3-5-18(15)25-19/h2-7,10-11H,9H2,1H3/b14-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TZXVDLKTXYPYCD-GXDHUFHOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "347.07284784" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H13N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC#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=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OCC#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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.07284784" } }, 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 } } }