PC-Compounds ::= { { id { id cid 50886708 }, 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 { 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, h, h, 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, 8, 8, 8, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 12, 17, 18, 7, 11, 9, 21, 17, 19, 27, 9, 12, 10, 14, 15, 10, 28, 13, 29, 30, 14, 20, 31, 32, 33, 16, 34, 17, 27, 19, 22, 23, 35, 36, 37, 26, 38, 39, 24, 40, 25, 41, 25, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, triple, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 34, right 16, rtop 17, rbottom 27, 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 }, conformers { { x { { 67619, 10, -4 }, { 46783, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 32619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 22619, 10, -4 }, { 67619, 10, -4 }, { 49519, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 42869, 10, -4 }, { 42869, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 47249, 10, -4 }, { 55719, 10, -4 }, { 57988, 10, -4 }, { 31542, 10, -4 }, { 38445, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 22619, 10, -4 }, { 16419, 10, -4 }, { 22619, 10, -4 } }, y { { -1732, 10, -3 }, { 34028, 10, -4 }, { -1732, 10, -3 }, { 0, 10, 0 }, { 17933, 10, -4 }, { 43301, 10, -4 }, { -866, 10, -3 }, { 866, 10, -3 }, { -0, 10, 0 }, { 866, 10, -3 }, { -25981, 10, -4 }, { -866, 10, -3 }, { -34641, 10, -4 }, { -0, 10, 0 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 30981, 10, -4 }, { 20981, 10, -4 }, { -43301, 10, -4 }, { -866, 10, -3 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 30981, 10, -4 }, { 20981, 10, -4 }, { -866, 10, -3 }, { 34641, 10, -4 }, { 1403, 10, -3 }, { -29966, 10, -4 }, { -21996, 10, -4 }, { -30656, 10, -4 }, { -38626, 10, -4 }, { -0, 10, 0 }, { 1732, 10, -3 }, { -46401, 10, -4 }, { -48671, 10, -4 }, { -40201, 10, -4 }, { -14766, 10, -4 }, { -10781, 10, -4 }, { 42181, 10, -4 }, { 9781, 10, -4 }, { 34081, 10, -4 }, { 17881, 10, -4 }, { -246, 10, -3 }, { -866, 10, -3 }, { -1486, 10, -3 } }, 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, 12, 18, 18, 19, 22, 23, 24 }, aid2 { 17, 18, 17, 19, 9, 12, 10, 14, 10, 14, 19, 22, 23, 24, 25, 25 } } } } } }, 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 { 564, 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 '00000371E07B30004010000000000000000000000001600000003060 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)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-propox y-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-ethoxy-4-propox yphenyl)-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-ethoxy-4 -propoxyphenyl)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-ethoxy-4-propox yphenyl)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-ethoxy-4-pro poxy-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-ethoxy-4-propox y-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/C21H19BrN2O2S/c1-3-9-26-20-16(22)11-14(12-18(20)2 5-4-2)10-15(13-23)21-24-17-7-5-6-8-19(17)27-21/h5-8,10-12H,3-4,9H2,1-2H3/b15-1 0-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NLIFRJABZBCCLZ-GDNBJRDFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "442.03506" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19BrN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.4" }, { 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=C1Br)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=C1Br)/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 "442.03506" } }, count { heavy-atom 27, 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 } } }