PC-Compounds ::= { { id { id cid 58470368 }, 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, 56 }, element { s, o, 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, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 12, 12, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 12, 13, 11, 26, 32, 28, 33, 31, 56, 31, 13, 14, 9, 11, 34, 35, 16, 36, 37, 11, 13, 38, 39, 14, 17, 19, 17, 18, 20, 21, 22, 40, 23, 24, 20, 41, 42, 25, 43, 27, 44, 26, 45, 29, 46, 30, 31, 28, 30, 47, 29, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, 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, 56 }, conformers { { x { { 90084, 10, -4 }, { 10592, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 16592, 10, -3 }, { 15092, 10, -3 }, { 90084, 10, -4 }, { 12092, 10, -3 }, { 12592, 10, -3 }, { 10592, 10, -3 }, { 11092, 10, -3 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 13592, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 14092, 10, -3 }, { 14092, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 15092, 10, -3 }, { 45981, 10, -4 }, { 15092, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 15592, 10, -3 }, { 15592, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 126746, 10, -4 }, { 119843, 10, -4 }, { 120094, 10, -4 }, { 126997, 10, -4 }, { 111746, 10, -4 }, { 104843, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 13782, 10, -3 }, { 13782, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 15402, 10, -3 }, { 31951, 10, -4 }, { 16212, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 16902, 10, -3 } }, y { { 9698, 10, -4 }, { -1567, 10, -3 }, { 36651, 10, -4 }, { 26651, 10, -4 }, { -3299, 10, -3 }, { -41651, 10, -4 }, { -6397, 10, -4 }, { -701, 10, -3 }, { -1567, 10, -3 }, { 1651, 10, -4 }, { -701, 10, -3 }, { 6651, 10, -4 }, { 1651, 10, -4 }, { -3349, 10, -4 }, { 6651, 10, -4 }, { -1567, 10, -3 }, { 11651, 10, -4 }, { 11651, 10, -4 }, { -8349, 10, -4 }, { -3349, 10, -4 }, { -2433, 10, -3 }, { -701, 10, -3 }, { 21651, 10, -4 }, { 6651, 10, -4 }, { -2433, 10, -3 }, { 26651, 10, -4 }, { -701, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -1567, 10, -3 }, { -3299, 10, -3 }, { 41651, 10, -4 }, { 21651, 10, -4 }, { -4889, 10, -4 }, { -904, 10, -4 }, { -1779, 10, -3 }, { -21776, 10, -4 }, { 3771, 10, -4 }, { 7756, 10, -4 }, { 17851, 10, -4 }, { -14549, 10, -4 }, { -6449, 10, -4 }, { -297, 10, -2 }, { -164, 10, -3 }, { 24751, 10, -4 }, { 451, 10, -4 }, { -164, 10, -3 }, { 8551, 10, -4 }, { -1567, 10, -3 }, { 36281, 10, -4 }, { 44751, 10, -4 }, { 4702, 10, -3 }, { 2702, 10, -3 }, { 18551, 10, -4 }, { 16281, 10, -4 }, { -3836, 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, 7, 7, 12, 12, 14, 15, 15, 16, 16, 18, 18, 19, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 12, 13, 13, 14, 14, 17, 19, 17, 20, 21, 22, 23, 24, 20, 25, 27, 26, 29, 30, 28, 30, 29 } } } } } }, 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 { 675, 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 7 }, { 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 1 }, { 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 9 }, { 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 '00000371E07A38004000000000000000000000000001600000003060 C000000000005801F400001E04000800000C0C81DE0232CFB2081608AC03A4F24C0083F8A0652A 3848983D36ECD80D26BAE4B59B84712A64C011EAF98798C8F08EA8000380000041005000070000 008200000000000000'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 "3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxo -butyl]benzoic acid" }, { 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 "3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxo butyl]benzoic acid" }, { 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 "3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxo butyl]benzoic acid" }, { 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 "3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxo butyl]benzoic acid" }, { 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 "3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-oxi danylidene-butyl]benzoic acid" }, { 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 "3-[4-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ket o-butyl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H23NO5S/c1-31-22-11-8-17(13-23(22)32-2)18-7-10 -21-24(14-18)33-25(27-21)15-20(28)9-6-16-4-3-5-19(12-16)26(29)30/h3-5,7-8,10-1 4H,6,9,15H2,1-2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WNKDAWJZSPMISR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.12969401" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H23NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.5" }, { 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=C(C=C1)C2=CC3=C(C=C2)N=C(S3)CC(=O)CCC4=CC(=CC=C4) C(=O)O)OC" }, { 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=C(C=C1)C2=CC3=C(C=C2)N=C(S3)CC(=O)CCC4=CC(=CC=C4) C(=O)O)OC" }, { 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 { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.12969401" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }