PC-Compounds ::= { { id { id cid 25249076 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 16, 18, 6, 7, 11, 17, 18, 24, 25, 9, 10, 14, 26, 27, 12, 13, 15, 12, 28, 13, 29, 30, 31, 32, 33, 34, 24, 35, 36, 19, 37, 17, 20, 21, 19, 25, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, single, single, single, single, double, triple, triple, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 8, lbottom 37, right 19, rtop 25, rbottom 18, 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 }, conformers { { x { { 46783, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 132619, 10, -4 }, { 72619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 122619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 67619, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 16708, 10, -4 }, { -0, 10, 0 }, { 613, 10, -4 }, { -25981, 10, -4 }, { 25981, 10, -4 }, { -0, 10, 0 }, { -866, 10, -3 }, { 0, 10, 0 }, { -866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 866, 10, -3 }, { -866, 10, -3 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 366, 10, -3 }, { -1732, 10, -3 }, { 1732, 10, -3 }, { -10781, 10, -4 }, { -14766, 10, -4 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { 556, 10, -3 }, { 1403, 10, -3 }, { 1176, 10, -3 }, { -1403, 10, -3 }, { 1403, 10, -3 }, { -654, 10, -3 }, { -2554, 10, -4 }, { -5369, 10, -4 }, { 2486, 10, -3 }, { -754, 10, -3 }, { 1676, 10, -3 }, { 56, 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, 6, 6, 8, 8, 9, 10, 16, 16, 17, 20, 21, 22 }, aid2 { 16, 18, 17, 18, 9, 10, 12, 13, 12, 13, 17, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 575, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B80004000000000000000000000000001600000003060 0000000000005801F400001C04000000000C08C15E0432C1B3081008B40724624400A3F0A0610A 3848983C38649808A0A2E09191842008608000E8C8071080000E08000000000001001000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-cyanoethyl(methyl)am ino]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 "2021.10.14" }, value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-cyanoethyl(methyl)am ino]phenyl]-2-propenenitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-cyanoethyl(me thyl)amino]phenyl]prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-cyanoethyl(methyl)am ino]phenyl]prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-cyanoethyl(methyl)am ino]phenyl]prop-2-enenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-2-(1,3-benzothiazol-2-yl)-3-[4-[2-cyanoethyl(methyl)am ino]phenyl]acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16N4S/c1-24(12-4-11-21)17-9-7-15(8-10-17)13-1 6(14-22)20-23-18-5-2-3-6-19(18)25-20/h2-3,5-10,13H,4,12H2,1H3/b16-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HWYNBFZVOPEVGM-DTQAZKPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.10956770" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16N4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCC#N)C1=CC=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CCC#N)C1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 92, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "344.10956770" } }, 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 } } }