PC-Compounds ::= { { id { id cid 8273180 }, 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, 44, 45, 46 }, 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, c, h, h, 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, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 15, 16, 6, 10, 8, 20, 15, 17, 26, 8, 11, 9, 13, 14, 9, 27, 12, 28, 29, 13, 30, 19, 31, 32, 33, 18, 34, 18, 17, 21, 22, 26, 35, 36, 37, 25, 38, 39, 23, 40, 24, 41, 24, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, triple, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 34, right 18, rtop 26, rbottom 15, 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, 44, 45, 46 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 127619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 79519, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 95719, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 132988, 10, -4 }, { 130719, 10, -4 }, { 122249, 10, -4 }, { 87869, 10, -4 }, { 87869, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 } }, y { { 21038, 10, -4 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 4943, 10, -4 }, { 30311, 10, -4 }, { 433, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -21651, 10, -4 }, { 2299, 10, -3 }, { 299, 10, -3 }, { 1799, 10, -3 }, { 799, 10, -3 }, { -30311, 10, -4 }, { 21651, 10, -4 }, { -9699, 10, -4 }, { 19096, 10, -4 }, { 15111, 10, -4 }, { 1836, 10, -3 }, { 6885, 10, -4 }, { 1087, 10, -3 }, { 1836, 10, -3 }, { -1039, 10, -4 }, { 18551, 10, -4 }, { 2702, 10, -3 }, { 24751, 10, -4 }, { -17665, 10, -4 }, { -25636, 10, -4 }, { 2919, 10, -3 }, { -321, 10, -3 }, { 2109, 10, -3 }, { 489, 10, -3 }, { -33411, 10, -4 }, { -3568, 10, -3 }, { -27211, 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, 7, 7, 8, 11, 16, 16, 17, 21, 22, 23 }, aid2 { 15, 16, 15, 17, 8, 11, 9, 13, 9, 13, 17, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 529, 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 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-(3-ethoxy-4-propoxy-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-(3-ethoxy-4-propoxyphenyl) -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-(3-ethoxy-4-propoxy phenyl)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-(3-ethoxy-4-propoxyphenyl) 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-(3-ethoxy-4-propoxy-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-(3-ethoxy-4-propoxy-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/C21H20N2O2S/c1-3-11-25-18-10-9-15(13-19(18)24-4-2 )12-16(14-22)21-23-17-7-5-6-8-20(17)26-21/h5-10,12-13H,3-4,11H2,1-2H3/b16-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHAKXIBNVDRUHP-FOWTUZBSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "364.12454906" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OCC" }, { 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 "364.12454906" } }, count { heavy-atom 26, 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 } } }