PC-Compounds ::= { { id { id cid 34308480 }, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 8, 13, 24, 29, 17, 30, 11, 22, 32, 8, 14, 8, 9, 11, 10, 33, 15, 16, 12, 18, 19, 14, 20, 21, 17, 34, 23, 35, 22, 25, 36, 26, 37, 27, 38, 28, 39, 23, 40, 25, 26, 41, 42, 28, 43, 44, 31, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 11, right 9, rtop 33, rbottom 10, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 46783, 10, -4 }, { 47619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 47619, 10, -4 }, { 112619, 10, -4 }, { 64519, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 49519, 10, -4 }, { 73819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 95719, 10, -4 }, { 41419, 10, -4 }, { 65719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 87249, 10, -4 }, { 89519, 10, -4 }, { 97988, 10, -4 }, { 52988, 10, -4 }, { 44519, 10, -4 }, { 42249, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 } }, y { { -4943, 10, -4 }, { 30311, 10, -4 }, { -38971, 10, -4 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -21038, 10, -4 }, { -1299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -21651, 10, -4 }, { -433, 10, -3 }, { 433, 10, -3 }, { -799, 10, -3 }, { -1799, 10, -3 }, { -30311, 10, -4 }, { -1299, 10, -3 }, { -30311, 10, -4 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -299, 10, -3 }, { -2299, 10, -3 }, { -21651, 10, -4 }, { -1299, 10, -3 }, { 21651, 10, -4 }, { 1299, 10, -3 }, { 21651, 10, -4 }, { -799, 10, -3 }, { -1799, 10, -3 }, { 38971, 10, -4 }, { -47631, 10, -4 }, { 47631, 10, -4 }, { -1299, 10, -3 }, { -2702, 10, -3 }, { -3568, 10, -3 }, { -7621, 10, -4 }, { -1039, 10, -4 }, { 1299, 10, -3 }, { 321, 10, -3 }, { -2919, 10, -3 }, { -7621, 10, -4 }, { 1299, 10, -3 }, { 2702, 10, -3 }, { -489, 10, -3 }, { -2109, 10, -3 }, { 34986, 10, -4 }, { 42956, 10, -4 }, { -44531, 10, -4 }, { -53001, 10, -4 }, { -50731, 10, -4 }, { 50731, 10, -4 }, { 53001, 10, -4 }, { 44531, 10, -4 }, { -1609, 10, -3 }, { -7621, 10, -4 }, { -989, 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 { 1, 1, 6, 6, 10, 10, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 24, 24, 27 }, aid2 { 8, 13, 8, 14, 15, 16, 18, 19, 14, 20, 21, 17, 23, 22, 25, 26, 27, 28, 23, 25, 26, 28 } } } } } }, 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 { 648, 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 6 }, { 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 8 }, { 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 '00000371E07A38004000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0CA1DE0232C7B2081408AC03A472440083F8A0652A 3848983D36ECD80D26BAE4B59B86392AE4C011EAE98798CCB0CE20000100000041004000020000 008200000000000000'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-(3,4-dimethoxyphenyl)-1-(4 -ethoxyphenyl)prop-2-en-1-one" }, { 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-(3,4-dimethoxyphenyl)-1-(4 -ethoxyphenyl)-2-propen-1-one" }, { 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-(3,4-dimethoxypheny l)-1-(4-ethoxyphenyl)prop-2-en-1-one" }, { 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-(3,4-dimethoxyphenyl)-1-(4 -ethoxyphenyl)prop-2-en-1-one" }, { 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-(3,4-dimethoxyphenyl)-1-(4 -ethoxyphenyl)prop-2-en-1-one" }, { 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-(3,4-dimethoxyphenyl)-1-p- phenetyl-prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H23NO4S/c1-4-31-19-12-10-18(11-13-19)25(28)20( 26-27-21-7-5-6-8-24(21)32-26)15-17-9-14-22(29-2)23(16-17)30-3/h5-16H,4H2,1-3H3 /b20-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GCEVMCSEUDKBBE-HMMYKYKNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 61, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.13477939" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H23NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C(=O)C(=CC2=CC(=C(C=C2)OC)OC)C3=NC4=CC=CC= C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C(=O)/C(=C\C2=CC(=C(C=C2)OC)OC)/C3=NC4=CC= CC=C4S3" }, { 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 { 859, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.13477939" } }, count { heavy-atom 32, 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 } } }