PC-Compounds ::= { { id { id cid 50885561 }, 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 { 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, 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, 12, 13, 13, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26 }, aid2 { 17, 8, 10, 14, 23, 12, 24, 9, 10, 22, 11, 13, 15, 9, 18, 19, 16, 12, 27, 14, 16, 28, 17, 17, 29, 22, 20, 30, 21, 31, 21, 32, 33, 25, 34, 35, 36, 37, 38, 26, 39 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, triple, single } }, stereo { planar { left 13, ltop 7, lbottom 28, right 16, rtop 10, rbottom 22, 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 }, conformers { { x { { 67619, 10, -4 }, { 46783, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 32619, 10, -4 }, { 47619, 10, -4 }, { 42619, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 }, { 39519, 10, -4 } }, y { { -14636, 10, -4 }, { 36713, 10, -4 }, { -14636, 10, -4 }, { 2685, 10, -4 }, { 20618, 10, -4 }, { 45986, 10, -4 }, { 11345, 10, -4 }, { 33665, 10, -4 }, { 23665, 10, -4 }, { 28665, 10, -4 }, { 11345, 10, -4 }, { 2685, 10, -4 }, { 20005, 10, -4 }, { -5976, 10, -4 }, { 2685, 10, -4 }, { 28665, 10, -4 }, { -5976, 10, -4 }, { 38665, 10, -4 }, { 18665, 10, -4 }, { 33665, 10, -4 }, { 23665, 10, -4 }, { 37326, 10, -4 }, { -23296, 10, -4 }, { -5976, 10, -4 }, { -31956, 10, -4 }, { -40617, 10, -4 }, { 16714, 10, -4 }, { 20005, 10, -4 }, { 2685, 10, -4 }, { 44865, 10, -4 }, { 12465, 10, -4 }, { 36765, 10, -4 }, { 20565, 10, -4 }, { -27281, 10, -4 }, { -19311, 10, -4 }, { -2876, 10, -4 }, { -11345, 10, -4 }, { -9076, 10, -4 }, { -45986, 10, -4 } }, style { annotation { 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, 11, 12, 14, 15, 18, 19, 20 }, aid2 { 8, 10, 9, 10, 11, 15, 9, 18, 19, 12, 14, 17, 17, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, 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 { 622, 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 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 '00000371C07B30004010000000000000000000000001600000003060 0000000000005801F400001E0440000001AC0CA1DE0232C7B2081408F41F24624400A3F8A0612A 3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100 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-(3-bromo-5-methoxy-4-prop- 2-ynoxy-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-prop- 2-ynoxyphenyl)-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-prop-2-ynoxyphenyl)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-prop- 2-ynoxyphenyl)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-pr op-2-ynoxy-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-(3-bromo-5-methoxy-4-propa rgyloxy-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/C20H13BrN2O2S/c1-3-8-25-19-15(21)10-13(11-17(19)2 4-2)9-14(12-22)20-23-16-6-4-5-7-18(16)26-20/h1,4-7,9-11H,8H2,2H3/b14-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XYWJVDXDJOLPFW-ZROIWOOFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "423.98811" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H13BrN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.3" }, { 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)OCC#C" }, { 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)OCC#C" }, { 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 "423.98811" } }, 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 } } }