PC-Compounds ::= { { id { id cid 4594 }, 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 }, element { s, o, o, o, n, n, n, 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, 1, 2, 2, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 8, 11, 13, 23, 20, 24, 11, 12, 27, 11, 14, 9, 18, 9, 25, 26, 10, 13, 16, 14, 17, 15, 19, 18, 22, 28, 29, 30, 20, 31, 32, 21, 33, 21, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 3, top 8, bottom 11, below -1, parity any, type tetrahedral } }, 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 }, conformers { { x { { 79939, 10, -4 }, { 114939, 10, -4 }, { 84939, 10, -4 }, { 2866, 10, -3 }, { 64103, 10, -4 }, { 64103, 10, -4 }, { 99939, 10, -4 }, { 84939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 109939, 10, -4 }, { 54641, 10, -4 }, { 114939, 10, -4 }, { 94939, 10, -4 }, { 45981, 10, -4 }, { 109939, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 124939, 10, -4 }, { 124939, 10, -4 }, { 2, 10, 0 }, { 79113, 10, -4 }, { 86016, 10, -4 }, { 66029, 10, -4 }, { 100309, 10, -4 }, { 91839, 10, -4 }, { 8957, 10, -3 }, { 45981, 10, -4 }, { 113039, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 169, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 1169, 10, -3 }, { 9737, 10, -4 }, { -6357, 10, -4 }, { -1563, 10, -3 }, { -697, 10, -3 }, { -697, 10, -3 }, { 169, 10, -3 }, { 169, 10, -3 }, { 669, 10, -3 }, { 169, 10, -3 }, { -331, 10, -3 }, { -697, 10, -3 }, { 1035, 10, -3 }, { 1169, 10, -3 }, { -1563, 10, -3 }, { -831, 10, -3 }, { 669, 10, -3 }, { -331, 10, -3 }, { -697, 10, -3 }, { 1035, 10, -3 }, { 669, 10, -3 }, { -9091, 10, -4 }, { -13076, 10, -4 }, { 1563, 10, -3 }, { 1345, 10, -3 }, { 1572, 10, -3 }, { 725, 10, -3 }, { 1789, 10, -3 }, { -21, 10, -1 }, { -1451, 10, -3 }, { -641, 10, -3 }, { -1317, 10, -3 }, { -697, 10, -3 }, { -77, 10, -3 }, { 415, 10, -3 }, { 1035, 10, -3 }, { 1655, 10, -3 }, { 12059, 10, -4 }, { 359, 10, -3 }, { 1321, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 5, 5, 6, 6, 7, 7, 9, 10, 12, 12, 13, 14, 15, 17, 19, 20 }, aid2 { 8, 11, 12, 11, 14, 9, 18, 10, 13, 14, 17, 15, 19, 18, 20, 21, 21 } } } } } }, 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 { 453, 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 1 }, { 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 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003C40 0000000000005801FC00001E04100000000C0CC5DE06BFD6B6C9940AA00334676440CADA2DF132 B009D9203E7C988C6EE2E4B99B9430286ED01BC8E827B050030E00400002000000200080000400 000040000000000000'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 "6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfi nyl]-1H-benzimidazole" }, { 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 "6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsul finyl]-1H-benzimidazole" }, { 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 "6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsul finyl]-1H-benzimidazole" }, { 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 "6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsul finyl]-1H-benzimidazole" }, { 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 "6-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsu lfinyl]-1H-benzimidazole" }, { 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 "6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylsulfi nyl]-1H-benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21 )17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SUBDBMMJDZJVOS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 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 "345.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 963, 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 "345.11471265" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }