PC-Compounds ::= { { id { id cid 53299521 }, 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 }, element { cl, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 22, 14, 25, 5, 6, 11, 6, 8, 7, 8, 9, 12, 27, 28, 14, 10, 15, 13, 16, 13, 29, 17, 18, 30, 21, 19, 31, 20, 32, 22, 33, 23, 34, 20, 35, 36, 24, 37, 26, 26, 38, 25, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 55262, 10, -4 }, { 29511, 10, -4 }, { 60687, 10, -4 }, { 51224, 10, -4 }, { 51224, 10, -4 }, { 60687, 10, -4 }, { 48118, 10, -4 }, { 45388, 10, -4 }, { 69347, 10, -4 }, { 78007, 10, -4 }, { 69347, 10, -4 }, { 54796, 10, -4 }, { 78007, 10, -4 }, { 35388, 10, -4 }, { 69186, 10, -4 }, { 87107, 10, -4 }, { 5169, 10, -3 }, { 64581, 10, -4 }, { 78167, 10, -4 }, { 87188, 10, -4 }, { 29511, 10, -4 }, { 58368, 10, -4 }, { 7126, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68153, 10, -4 }, { 42649, 10, -4 }, { 44292, 10, -4 }, { 69347, 10, -4 }, { 83377, 10, -4 }, { 63782, 10, -4 }, { 9244, 10, -3 }, { 45623, 10, -4 }, { 66508, 10, -4 }, { 78143, 10, -4 }, { 92569, 10, -4 }, { 31426, 10, -4 }, { 77327, 10, -4 }, { 14984, 10, -4 }, { 14984, 10, -4 }, { 72294, 10, -4 } }, y { { -38571, 10, -4 }, { 4788, 10, -4 }, { 7878, 10, -4 }, { 20926, 10, -4 }, { 4831, 10, -4 }, { 17878, 10, -4 }, { -4674, 10, -4 }, { 12878, 10, -4 }, { 22878, 10, -4 }, { 17878, 10, -4 }, { 2878, 10, -4 }, { -12117, 10, -4 }, { 7878, 10, -4 }, { 12878, 10, -4 }, { 33293, 10, -4 }, { 22947, 10, -4 }, { -21623, 10, -4 }, { -10055, 10, -4 }, { 38571, 10, -4 }, { 33363, 10, -4 }, { 20968, 10, -4 }, { -29066, 10, -4 }, { -17498, 10, -4 }, { 17878, 10, -4 }, { 7878, 10, -4 }, { -27003, 10, -4 }, { -1754, 10, -4 }, { -9553, 10, -4 }, { -3322, 10, -4 }, { 4778, 10, -4 }, { 36331, 10, -4 }, { 19785, 10, -4 }, { -22901, 10, -4 }, { -4162, 10, -4 }, { 44771, 10, -4 }, { 36442, 10, -4 }, { 26865, 10, -4 }, { -1622, 10, -3 }, { 21522, 10, -4 }, { 4234, 10, -4 }, { -31618, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 3, 4, 4, 5, 6, 9, 9, 10, 10, 11, 12, 12, 14, 15, 16, 17, 18, 19, 21, 22, 23, 24 }, aid2 { 14, 25, 5, 6, 11, 6, 8, 8, 9, 10, 15, 13, 16, 13, 17, 18, 21, 19, 20, 22, 23, 20, 24, 26, 26, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 489, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07B20000400000000000000000000000001624000003C60 80000000000058B1FC00001E02000000000C0EE19F263DB4DF0C1C40A803BE77E40482882D3737 A009D821BE7ED88E6EFAC5BFBB9739A8EEC013D8E9E798D9F39E80000020001000000000004000 200000000000000000'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 "3-[(3-chlorophenyl)methyl]-2-(2-furyl)imidazo[2,1-a]isoqui noline" }, { 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 "3-[(3-chlorophenyl)methyl]-2-(2-furanyl)imidazo[2,1-a]isoq uinoline" }, { 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 "3-[(3-chlorophenyl)methyl]-2-(furan-2-yl)imidazo[2,1-a]iso quinoline" }, { 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 "3-[(3-chlorophenyl)methyl]-2-(furan-2-yl)imidazo[2,1-a]iso quinoline" }, { 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 "3-[(3-chlorophenyl)methyl]-2-(furan-2-yl)imidazo[2,1-a]iso quinoline" }, { 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 "3-(3-chlorobenzyl)-2-(2-furyl)imidaz[2,1-a]isoquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H15ClN2O/c23-17-7-3-5-15(13-17)14-19-21(20-9-4 -12-26-20)24-22-18-8-2-1-6-16(18)10-11-25(19)22/h1-13H,14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NUWRYCKHCCRIAR-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 { 64, 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 "358.0872908" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H15ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=CN3C2=NC(=C3CC4=CC(=CC=C4)Cl)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=CN3C2=NC(=C3CC4=CC(=CC=C4)Cl)C5=CC=CO5" }, { 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 { 304, 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 "358.0872908" } }, 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 } } }