PC-Compounds ::= { { id { id cid 54312876 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 13, 23, 23, 26, 9, 10, 22, 33, 30, 52, 30, 23, 27, 9, 11, 13, 12, 11, 14, 34, 15, 16, 35, 36, 17, 18, 19, 37, 20, 38, 22, 39, 24, 40, 21, 41, 21, 42, 30, 25, 25, 43, 44, 27, 28, 29, 31, 45, 32, 46, 32, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 62619, 10, -4 }, { 46783, 10, -4 }, { 93007, 10, -4 }, { 107097, 10, -4 }, { 77827, 10, -4 }, { 61354, 10, -4 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 83497, 10, -4 }, { 93007, 10, -4 }, { 83497, 10, -4 }, { 80406, 10, -4 }, { 67619, 10, -4 }, { 101097, 10, -4 }, { 70625, 10, -4 }, { 87098, 10, -4 }, { 100052, 10, -4 }, { 110233, 10, -4 }, { 67535, 10, -4 }, { 84008, 10, -4 }, { 74226, 10, -4 }, { 108142, 10, -4 }, { 52619, 10, -4 }, { 118323, 10, -4 }, { 117278, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71136, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 115187, 10, -4 }, { 81581, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 66476, 10, -4 }, { 93162, 10, -4 }, { 94388, 10, -4 }, { 110881, 10, -4 }, { 6147, 10, -3 }, { 88156, 10, -4 }, { 123987, 10, -4 }, { 122294, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 118831, 10, -4 }, { 120203, 10, -4 }, { 111543, 10, -4 }, { 75911, 10, -4 } }, y { { 17128, 10, -4 }, { 25176, 10, -4 }, { 3468, 10, -4 }, { 45114, 10, -4 }, { -45096, 10, -4 }, { -39743, 10, -4 }, { 9081, 10, -4 }, { 8468, 10, -4 }, { 378, 10, -4 }, { 13468, 10, -4 }, { 16558, 10, -4 }, { -9133, 10, -4 }, { 8468, 10, -4 }, { 19346, 10, -4 }, { -11212, 10, -4 }, { -16564, 10, -4 }, { 29291, 10, -4 }, { 15279, 10, -4 }, { -20722, 10, -4 }, { -26074, 10, -4 }, { -28154, 10, -4 }, { 35169, 10, -4 }, { 17128, 10, -4 }, { 21157, 10, -4 }, { 31102, 10, -4 }, { 22128, 10, -4 }, { 12128, 10, -4 }, { 27128, 10, -4 }, { 7128, 10, -4 }, { -37664, 10, -4 }, { 22128, 10, -4 }, { 12128, 10, -4 }, { 50992, 10, -4 }, { 22455, 10, -4 }, { 6348, 10, -4 }, { 2362, 10, -4 }, { -6604, 10, -4 }, { -15275, 10, -4 }, { 31813, 10, -4 }, { 9113, 10, -4 }, { -22011, 10, -4 }, { -30682, 10, -4 }, { 18635, 10, -4 }, { 34746, 10, -4 }, { 33328, 10, -4 }, { 928, 10, -4 }, { 25228, 10, -4 }, { 9028, 10, -4 }, { 45976, 10, -4 }, { 54636, 10, -4 }, { 56008, 10, -4 }, { -50992, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 7, 7, 8, 8, 10, 12, 12, 14, 14, 15, 16, 17, 18, 19, 20, 22, 24, 26, 26, 27, 28, 29, 31 }, aid2 { 23, 26, 9, 10, 23, 27, 9, 11, 11, 15, 16, 17, 18, 19, 20, 22, 24, 21, 21, 25, 25, 27, 28, 29, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 658, 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 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 '00000371E07A38006000000000000000000000000001624000003060 C000000000005801FC00001E04000800000C0C85DE02B2CFB2081648AC03A4F24C0083F9A0652A 3848983D366CD80C26B2E4B59B867928E4C01148F987DAC8F08E40000100000001008000020000 000200000000000000'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 "4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3-methoxyphe nyl)-2-furyl]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 "4-[3-[(1,3-benzothiazol-2-ylthio)methyl]-5-(3-methoxypheny l)-2-furanyl]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 "4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3-methoxyphe nyl)furan-2-yl]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 "4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3-methoxyphe nyl)furan-2-yl]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 "4-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-(3-methoxyphe nyl)furan-2-yl]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 "4-[3-[(1,3-benzothiazol-2-ylthio)methyl]-5-(3-methoxypheny l)-2-furyl]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/C26H19NO4S2/c1-30-20-6-4-5-18(13-20)22-14-19(15-3 2-26-27-21-7-2-3-8-23(21)33-26)24(31-22)16-9-11-17(12-10-16)25(28)29/h2-14H,15 H2,1H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SMCYYHOUQZIZOD-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 { 66, 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 "473.07555043" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H19NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=CC(=C(O2)C3=CC=C(C=C3)C(=O)O)CSC4=NC5=CC =CC=C5S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=CC(=C(O2)C3=CC=C(C=C3)C(=O)O)CSC4=NC5=CC =CC=C5S4" }, { 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 { 126, 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 "473.07555043" } }, 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 } } }