PC-Compounds ::= { { id { id cid 50884361 }, 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 { 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 17, 10, 13, 12, 22, 8, 24, 11, 13, 23, 9, 14, 15, 9, 12, 27, 11, 18, 19, 17, 16, 16, 28, 17, 29, 23, 20, 30, 21, 31, 21, 32, 33, 25, 34, 35, 36, 37, 38, 26, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 28, right 16, rtop 13, rbottom 23, 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 }, conformers { { x { { 67619, 10, -4 }, { 46783, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 32619, 10, -4 }, { 47619, 10, -4 }, { 52619, 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 }, { 41419, 10, -4 }, { 49519, 10, -4 }, { 58819, 10, -4 } }, y { { -1732, 10, -3 }, { 34028, 10, -4 }, { -1732, 10, -3 }, { 0, 10, 0 }, { 17933, 10, -4 }, { 43301, 10, -4 }, { 866, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { 30981, 10, -4 }, { 20981, 10, -4 }, { -866, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { -0, 10, 0 }, { 25981, 10, -4 }, { -866, 10, -3 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 30981, 10, -4 }, { 20981, 10, -4 }, { -25981, 10, -4 }, { 34641, 10, -4 }, { -866, 10, -3 }, { -34641, 10, -4 }, { -43301, 10, -4 }, { 1403, 10, -3 }, { 1732, 10, -3 }, { -0, 10, 0 }, { 42181, 10, -4 }, { 9781, 10, -4 }, { 34081, 10, -4 }, { 17881, 10, -4 }, { -29966, 10, -4 }, { -21996, 10, -4 }, { -556, 10, -3 }, { -1403, 10, -3 }, { -1176, 10, -3 }, { -34641, 10, -4 }, { -48671, 10, -4 }, { -43301, 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, 10, 10, 11, 12, 15, 18, 19, 20 }, aid2 { 10, 13, 11, 13, 9, 15, 9, 12, 11, 18, 19, 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 { 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 "2021.05.07" }, 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 '00000371C07B30004010000000000000000000000001600000003060 0000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A 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)-3-(4-allyloxy-3-bromo-5-methoxy-phenyl)-2-(1,3-benzoth iazol-2-yl)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-enoxyphenyl)-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-enoxyphenyl)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-enoxyphenyl)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-enoxy-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)-3-(4-allyloxy-3-bromo-5-methoxy-phenyl)-2-(1,3-benzoth iazol-2-yl)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/C20H15BrN2O2S/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/h3-7,9-11H,1,8H2,2H3/b14-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ITXJHGUEUQPPMD-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 { 55, 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 "426.00376" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15BrN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.3" }, { 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 "426.00376" } }, 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 } } }