PC-Compounds ::= { { id { id cid 32065526 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 20, 25, 12, 6, 12, 30, 8, 10, 31, 8, 11, 7, 8, 27, 9, 28, 29, 13, 14, 11, 15, 17, 16, 21, 32, 22, 33, 18, 34, 20, 23, 19, 35, 19, 36, 37, 26, 24, 38, 24, 39, 25, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 27, parity clockwise, 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, 45 }, conformers { { x { { 70983, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63551, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77564, 10, -4 }, { 97619, 10, -4 }, { 79643, 10, -4 }, { 5377, 10, -3 }, { 59519, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 73819, 10, -4 }, { 48709, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 81713, 10, -4 }, { 103819, 10, -4 }, { 85307, 10, -4 }, { 52481, 10, -4 }, { 47705, 10, -4 }, { 55059, 10, -4 } }, y { { -29564, 10, -4 }, { -5077, 10, -4 }, { 3583, 10, -4 }, { 20291, 10, -4 }, { 4196, 10, -4 }, { 12244, 10, -4 }, { 20904, 10, -4 }, { 12244, 10, -4 }, { 20904, 10, -4 }, { 17244, 10, -4 }, { 7244, 10, -4 }, { -5077, 10, -4 }, { 12244, 10, -4 }, { 29564, 10, -4 }, { 22244, 10, -4 }, { -13737, 10, -4 }, { 2244, 10, -4 }, { 17244, 10, -4 }, { 7244, 10, -4 }, { -22873, 10, -4 }, { 12244, 10, -4 }, { 29564, 10, -4 }, { -14782, 10, -4 }, { 20904, 10, -4 }, { -24564, 10, -4 }, { -24952, 10, -4 }, { 6874, 10, -4 }, { 2701, 10, -3 }, { 23024, 10, -4 }, { 3583, 10, -4 }, { 26184, 10, -4 }, { 6874, 10, -4 }, { 34933, 10, -4 }, { 28444, 10, -4 }, { -3956, 10, -4 }, { 20344, 10, -4 }, { 4144, 10, -4 }, { 6874, 10, -4 }, { 34933, 10, -4 }, { -10175, 10, -4 }, { 20904, 10, -4 }, { -27086, 10, -4 }, { -18887, 10, -4 }, { -26241, 10, -4 }, { -31016, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 9, 9, 10, 10, 11, 13, 14, 15, 16, 16, 17, 18, 21, 22, 23 }, aid2 { 20, 25, 8, 10, 8, 11, 3, 13, 14, 11, 15, 17, 21, 22, 18, 20, 23, 19, 19, 24, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 48, 10, 1 } }, { 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 3 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001624000003060 0000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532 A00999A13E7CD88C6EBECCBD9B963968EEF613C8E9A7BF80800E00000000000000200000000000 000040000000000000'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 "N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl- furan-3-carboxamide" }, { 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 "N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methyl-3 -furancarboxamide" }, { 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 "N-[(1S)-1-(1H-benzimidazol-2-yl)-2-ph enylethyl]-2-methylfuran-3-carboxamide" }, { 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 "N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methylfu ran-3-carboxamide" }, { 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 "N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl- furan-3-carboxamide" }, { 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 "N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl- 3-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N3O2/c1-14-16(11-12-26-14)21(25)24-19(13-15 -7-3-2-4-8-15)20-22-17-9-5-6-10-18(17)23-20/h2-12,19H,13H2,1H3,(H,22,23)(H,24, 25)/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XRWHLTOKXFLXFN-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "345.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CO1)C(=O)NC(CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CO1)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3" }, { 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 { 709, 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 "345.147726857" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }