70680252 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 6 6 6 7 7 7 10 10 10 11 12 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 19 22 18 5 8 14 8 12 9 9 18 24 8 9 11 11 12 13 23 15 16 25 26 27 28 17 29 17 30 31 19 20 21 32 22 33 34 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 5 255 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 7.4917 8.4353 6.4783 4.666 7.0619 6.7889 5.5321 5.5321 6.4783 3.8 4.666 3.8 2.9061 6.7889 2.9061 2 2 7.7674 8.0781 9.0297 9.0314 8.0809 4.666 6.3749 2.9132 6.1996 6.9816 7.3783 2.9132 1.4643 1.4643 9.5307 9.5336 7.8903 2.3346 -0.1702 -2.1921 -2.3874 -1.3874 0.3679 -0.8874 -1.8874 -0.5827 -0.8874 -0.3874 -1.8874 -0.3527 -3.1426 -2.422 -0.8666 -1.9082 0.5741 1.5246 1.832 2.832 3.1426 0.2326 0.8293 0.2672 -3.3352 -3.732 -2.95 -3.042 -0.5545 -2.2203 1.4667 3.1955 3.7326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 7 7 7 10 10 10 12 13 15 16 19 20 21 19 22 5 8 8 12 9 8 9 11 11 12 13 15 16 17 17 20 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB0000000000000000000000000000001624000003C4000000000000058B1FE00001E00180000000C0CA19F0633F4FEC81440AA03AF72F402928C2B25A2A01DD821FE6CD88E2EF2C4FDFF87BD28FCCD13D8E9A79897C20E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-methylpyrazolo[3,4-b]quinolin-3-yl)-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H12N4O2/c1-20-15-11(9-10-5-2-3-6-12(10)17-15)14(19-20)18-16(21)13-7-4-8-22-13/h2-9H,1H3,(H,18,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DHRZQNFKNRXCHC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09602564 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H12N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09602564 22 0 0 0 0 0 0 0 1 -1