PC-Compounds ::= { { id { id cid 51254802 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 11, 20, 14, 17, 14, 18, 24, 7, 8, 10, 8, 9, 9, 12, 11, 13, 14, 25, 26, 27, 28, 15, 29, 16, 30, 16, 31, 32, 18, 19, 21, 22, 33, 34, 35, 36, 23, 37, 23, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, 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 }, conformers { { x { { 67619, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 76138, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 77619, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 82816, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 71532, 10, -4 }, { 77619, 10, -4 }, { 83819, 10, -4 }, { 77619, 10, -4 }, { 9317, 10, -3 }, { 87384, 10, -4 }, { 98203, 10, -4 }, { 78202, 10, -4 }, { 86957, 10, -4 }, { 87431, 10, -4 } }, y { { -25035, 10, -4 }, { 12745, 10, -4 }, { -4203, 10, -4 }, { -2141, 10, -4 }, { -8327, 10, -4 }, { -24422, 10, -4 }, { -11375, 10, -4 }, { -16375, 10, -4 }, { -21375, 10, -4 }, { 1178, 10, -4 }, { -16375, 10, -4 }, { -6375, 10, -4 }, { -26375, 10, -4 }, { 324, 10, -3 }, { -11375, 10, -4 }, { -21375, 10, -4 }, { 14807, 10, -4 }, { 7364, 10, -4 }, { 24313, 10, -4 }, { -25035, 10, -4 }, { 9427, 10, -4 }, { 26375, 10, -4 }, { 18932, 10, -4 }, { -9584, 10, -4 }, { 7374, 10, -4 }, { 2051, 10, -4 }, { -14254, 10, -4 }, { -10269, 10, -4 }, { -175, 10, -4 }, { -32575, 10, -4 }, { -8275, 10, -4 }, { -24475, 10, -4 }, { 28927, 10, -4 }, { -31235, 10, -4 }, { -25035, 10, -4 }, { -18835, 10, -4 }, { 4812, 10, -4 }, { 32268, 10, -4 }, { 2021, 10, -3 }, { -13724, 10, -4 }, { -14198, 10, -4 }, { -5443, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 9, 12, 13, 15, 17, 17, 18, 19, 21, 22 }, aid2 { 7, 8, 8, 9, 9, 12, 13, 15, 16, 16, 18, 19, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 423, 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E0400000000080CC5D706B3DEB70C1408A80126F26C0082882D2132 B009D820BEFC988F6EA2C4B9BB973A2AECC013DAE8279040000000000000000040200000000000 008040000000000000'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 "(2-methoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate" }, { 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 "2-[2-[(methylthio)methyl]-1-benzimidazolyl]acetic acid (2-methoxyphenyl) ester" }, { 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 "(2-methoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate" }, { 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 "(2-methoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate" }, { 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 "(2-methoxyphenyl) 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanoate" }, { 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 "2-[2-[(methylthio)methyl]benzimidazol-1-yl]acetic acid (2-methoxyphenyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H18N2O3S/c1-22-15-9-5-6-10-16(15)23-18(21)11-2 0-14-8-4-3-7-13(14)19-17(20)12-24-2/h3-10H,11-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QZQFSRQMRAJMIF-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 { 35, 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 "342.10381361" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H18N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { 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=C1OC(=O)CN2C3=CC=CC=C3N=C2CSC" }, { 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=C1OC(=O)CN2C3=CC=CC=C3N=C2CSC" }, { 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 { 786, 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 "342.10381361" } }, count { heavy-atom 24, 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 } } }