PC-Compounds ::= { { id { id cid 16110246 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26 }, aid2 { 7, 14, 12, 24, 47, 10, 11, 12, 13, 15, 36, 13, 16, 8, 9, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 13, 17, 18, 16, 19, 22, 20, 37, 21, 38, 24, 39, 23, 40, 23, 41, 25, 42, 26, 25, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 96648, 10, -4 }, { 81648, 10, -4 }, { 25369, 10, -4 }, { 81648, 10, -4 }, { 60812, 10, -4 }, { 60812, 10, -4 }, { 91648, 10, -4 }, { 96648, 10, -4 }, { 81648, 10, -4 }, { 91648, 10, -4 }, { 76648, 10, -4 }, { 76648, 10, -4 }, { 66648, 10, -4 }, { 106648, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 111648, 10, -4 }, { 111648, 10, -4 }, { 4269, 10, -3 }, { 121648, 10, -4 }, { 121648, 10, -4 }, { 4269, 10, -3 }, { 126648, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 136648, 10, -4 }, { 97848, 10, -4 }, { 101398, 10, -4 }, { 101398, 10, -4 }, { 75822, 10, -4 }, { 82725, 10, -4 }, { 97474, 10, -4 }, { 90572, 10, -4 }, { 71899, 10, -4 }, { 71899, 10, -4 }, { 62738, 10, -4 }, { 108548, 10, -4 }, { 108548, 10, -4 }, { 4269, 10, -3 }, { 124748, 10, -4 }, { 124748, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 136648, 10, -4 }, { 142848, 10, -4 }, { 136648, 10, -4 }, { 2, 10, 0 } }, y { { -19961, 10, -4 }, { 23341, 10, -4 }, { 2468, 10, -3 }, { 602, 10, -3 }, { 22728, 10, -4 }, { 6633, 10, -4 }, { -113, 10, -2 }, { -264, 10, -3 }, { -113, 10, -2 }, { 602, 10, -3 }, { -264, 10, -3 }, { 1468, 10, -3 }, { 1468, 10, -3 }, { -19961, 10, -4 }, { 1968, 10, -3 }, { 968, 10, -3 }, { -113, 10, -2 }, { -28621, 10, -4 }, { 2468, 10, -3 }, { -113, 10, -2 }, { -28621, 10, -4 }, { 468, 10, -3 }, { -19961, 10, -4 }, { 1968, 10, -3 }, { 968, 10, -3 }, { -19961, 10, -4 }, { -113, 10, -2 }, { -6625, 10, -4 }, { 1345, 10, -4 }, { -13421, 10, -4 }, { -17406, 10, -4 }, { 8141, 10, -4 }, { 12126, 10, -4 }, { 1345, 10, -4 }, { -6625, 10, -4 }, { 28621, 10, -4 }, { -5931, 10, -4 }, { -3399, 10, -3 }, { 3088, 10, -3 }, { -5931, 10, -4 }, { -3399, 10, -3 }, { -152, 10, -3 }, { 658, 10, -3 }, { -26161, 10, -4 }, { -19961, 10, -4 }, { -13761, 10, -4 }, { 2158, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 24 }, aid2 { 13, 15, 13, 16, 17, 18, 16, 19, 22, 20, 21, 24, 23, 23, 25, 25 } } } } } }, 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 { 487, 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 4 }, { 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 2 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00100800000C1CE19F0633D6B7C99600A8032772740082882DA332 A0099920BE7C988C6EA2C6B9BB967828EED61BC8F827B0D0030E20400002000000204080000400 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-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)-1-pi peridyl]methanone" }, { 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-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)-1-pi peridinyl]methanone" }, { 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-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenox y)piperidin-1-yl]methanone" }, { 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-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)piper idin-1-yl]methanone" }, { 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 "[4-(4-methylphenoxy)piperidin-1-yl]-(6-oxidanyl-1H-benzimi dazol-2-yl)methanone" }, { 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-hydroxy-1H-benzimidazol-2-yl)-[4-(4-methylphenoxy)piper idino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H21N3O3/c1-13-2-5-15(6-3-13)26-16-8-10-23(11-9 -16)20(25)19-21-17-7-4-14(24)12-18(17)22-19/h2-7,12,16,24H,8-11H2,1H3,(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 "XLBBJTZJXQARGK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "351.15829154" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "351.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OC2CCN(CC2)C(=O)C3=NC4=C(N3)C=C(C=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)OC2CCN(CC2)C(=O)C3=NC4=C(N3)C=C(C=C4)O" }, { 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 { 784, 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 "351.15829154" } }, count { heavy-atom 26, 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 } } }