PC-Compounds ::= { { id { id cid 214351 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 2, 10, 13, 18, 26, 8, 10, 27, 11, 19, 20, 9, 10, 14, 25, 9, 12, 15, 12, 16, 30, 14, 28, 29, 17, 16, 31, 32, 18, 21, 22, 23, 33, 24, 34, 35, 36, 37, 25, 38, 24, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 10, bottom 13, 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, 44 }, conformers { { x { { 87106, 10, -4 }, { 92106, 10, -4 }, { 122106, 10, -4 }, { 7127, 10, -3 }, { 35827, 10, -4 }, { 7127, 10, -3 }, { 107106, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 77106, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 92106, 10, -4 }, { 102106, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 107106, 10, -4 }, { 117106, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 102106, 10, -4 }, { 122106, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 117106, 10, -4 }, { 132106, 10, -4 }, { 73196, 10, -4 }, { 8628, 10, -3 }, { 93182, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 39118, 10, -4 }, { 39389, 10, -4 }, { 25402, 10, -4 }, { 96736, 10, -4 }, { 99006, 10, -4 }, { 107475, 10, -4 }, { 128306, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 }, { 120206, 10, -4 }, { 132106, 10, -4 }, { 138306, 10, -4 }, { 132106, 10, -4 } }, y { { 1978, 10, -4 }, { 10638, 10, -4 }, { -24003, 10, -4 }, { 10026, 10, -4 }, { 11978, 10, -4 }, { -6069, 10, -4 }, { 1978, 10, -4 }, { 6978, 10, -4 }, { -3022, 10, -4 }, { 1978, 10, -4 }, { 6978, 10, -4 }, { 11978, 10, -4 }, { -6682, 10, -4 }, { -6682, 10, -4 }, { -8022, 10, -4 }, { -3022, 10, -4 }, { -15342, 10, -4 }, { -15342, 10, -4 }, { 21923, 10, -4 }, { 7911, 10, -4 }, { -24003, 10, -4 }, { -6682, 10, -4 }, { 24003, 10, -4 }, { 15342, 10, -4 }, { 1978, 10, -4 }, { -24003, 10, -4 }, { 15919, 10, -4 }, { -8803, 10, -4 }, { -12788, 10, -4 }, { 18178, 10, -4 }, { -14222, 10, -4 }, { -6122, 10, -4 }, { 26072, 10, -4 }, { 1846, 10, -4 }, { -20903, 10, -4 }, { -29372, 10, -4 }, { -27102, 10, -4 }, { -6682, 10, -4 }, { 29666, 10, -4 }, { 14694, 10, -4 }, { 7348, 10, -4 }, { -30202, 10, -4 }, { -24003, 10, -4 }, { -17802, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 14, 15, 17, 18, 19, 20, 22, 23 }, aid2 { 13, 8, 10, 19, 20, 9, 10, 14, 25, 9, 12, 15, 12, 16, 17, 16, 18, 22, 23, 24, 25, 24 } } } } } }, 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 { 502, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07BB000400000000000000000000000000162C000003C40 0000000000005801FE00001E04100000000C0CC5DE06BFD6B7CD940AA00334676440CADA2DF132 B009D9203E7C988C6EE2E4F9DB9434286E901AC8E8271000000E00008000040000200001000008 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 "2-[(4-methoxy-3-methyl-2-pyridyl)methylsulfinyl]-6-pyrrol- 1-yl-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 "2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1-py rrolyl)-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 "2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrro l-1-yl-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 "2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrro l-1-yl-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 "2-[(4-methoxy-3-methyl-pyridin-2-yl)methylsulfinyl]-6-pyrr ol-1-yl-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 "2-[(4-methoxy-3-methyl-2-pyridyl)methylsulfinyl]-6-pyrrol- 1-yl-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/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)1 9-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HRRXCXABAPSOCP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 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 "366.11504700" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)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=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)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 { 92, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.11504700" } }, count { heavy-atom 26, 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 -1 } } }