PC-Compounds ::= { { id { id cid 42335661 }, 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, 47 }, element { br, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 13, 16, 18, 8, 11, 9, 29, 17, 18, 30, 10, 12, 14, 9, 13, 10, 31, 15, 32, 33, 13, 34, 19, 35, 22, 23, 17, 20, 21, 19, 30, 24, 36, 25, 37, 26, 38, 27, 39, 25, 40, 41, 28, 42, 28, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 35, right 19, rtop 18, rbottom 30, parity same, 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, 47 }, conformers { { x { { 67619, 10, -4 }, { 46783, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 47619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 37619, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 32619, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 32619, 10, -4 }, { 67619, 10, -4 }, { 49519, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 34519, 10, -4 }, { 58819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 26419, 10, -4 }, { 50719, 10, -4 }, { 34519, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 } }, y { { -1299, 10, -3 }, { 38358, 10, -4 }, { -1299, 10, -3 }, { 433, 10, -3 }, { 22264, 10, -4 }, { 47631, 10, -4 }, { 1299, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -21651, 10, -4 }, { 433, 10, -3 }, { -433, 10, -3 }, { 21651, 10, -4 }, { -30311, 10, -4 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { 30311, 10, -4 }, { 30311, 10, -4 }, { 40311, 10, -4 }, { 20311, 10, -4 }, { -30311, 10, -4 }, { -38971, 10, -4 }, { 35311, 10, -4 }, { 25311, 10, -4 }, { -38971, 10, -4 }, { -47631, 10, -4 }, { -47631, 10, -4 }, { -433, 10, -3 }, { 38971, 10, -4 }, { 1836, 10, -3 }, { -25636, 10, -4 }, { -17665, 10, -4 }, { 433, 10, -3 }, { 21651, 10, -4 }, { 46511, 10, -4 }, { 14111, 10, -4 }, { -24942, 10, -4 }, { -38971, 10, -4 }, { 38411, 10, -4 }, { 22211, 10, -4 }, { -38971, 10, -4 }, { -53001, 10, -4 }, { -53001, 10, -4 }, { -123, 10, -3 }, { -9699, 10, -4 }, { -743, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 7, 7, 8, 8, 9, 12, 15, 15, 16, 16, 17, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 16, 18, 17, 18, 10, 12, 9, 13, 10, 13, 22, 23, 17, 20, 21, 24, 25, 26, 27, 25, 28, 28 } } } } } }, 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 { 644, 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 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 '00000371E07B30004010000000000000000000000001600000003060 C000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A 3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0300E20000110800045004000022100 008A00000000000000'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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-benzyloxy-3-bromo-5-met hoxy-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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-pheny lmethoxyphenyl)-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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy- 4-phenylmethoxyphenyl)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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-methoxy-4-pheny lmethoxyphenyl)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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromanyl-5-methoxy-4-ph enylmethoxy-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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-benzoxy-3-bromo-5-metho xy-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/C24H17BrN2O2S/c1-28-21-13-17(12-19(25)23(21)29-15 -16-7-3-2-4-8-16)11-18(14-26)24-27-20-9-5-6-10-22(20)30-24/h2-13H,15H2,1H3/b18 -11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AERJENTVXYIDCT-WQRHYEAKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 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 "476.01941" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H17BrN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "477.4" }, { 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)Br)OCC4=CC=CC=C4" }, { 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)Br)OCC4=CC=C C=C4" }, { 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 "476.01941" } }, count { heavy-atom 30, 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 } } }