54682384 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 8 8 7 7 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 19 19 19 20 20 14 29 12 18 20 34 7 8 12 18 19 28 10 11 9 21 22 10 23 24 15 14 16 13 14 18 17 25 17 26 27 20 30 31 32 33 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 4.666 6.3981 6.3981 9.8622 4.666 7.2641 3.8 4.3009 3.3073 2.9061 3.8 5.5321 5.5321 4.666 2 2.9061 2 6.3981 8.1301 8.9962 4.9025 4.2315 3.401 2.7121 1.4643 2.9132 1.4643 7.2641 4.1291 7.7316 8.5287 9.3947 8.5976 10.3991 -1.8169 1.1831 -1.8169 -0.8169 1.1831 -0.3169 0.6831 2.1074 2.1269 1.2177 -0.3169 0.6831 -0.3169 -0.8169 0.7039 -0.8516 -0.3378 -0.8169 -0.8169 -0.3169 2.2573 2.7235 2.7398 2.3004 1.0159 -1.4716 -0.6498 0.3031 -2.1269 -1.2919 -1.2919 0.158 0.158 -0.5069 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 10 11 11 12 13 15 16 7 12 10 11 15 14 16 13 14 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800000000000000000000000000000160000000304000000000000058810000001E00100800000C0CE1980630C083C00200880225525000820000212000088881084CC80A362AC8D19184700866D601D8D90790C0E00E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-<I>N</I>-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.0<SUP>4,12</SUP>]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-N-(2-hydroxyethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-hydroxyethyl)-9-oxidanyl-11-oxidanylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-N-(2-hydroxyethyl)-11-keto-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O4/c17-7-5-15-13(19)10-12(18)9-3-1-2-8-4-6-16(11(8)9)14(10)20/h1-3,17-18H,4-7H2,(H,15,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WJTNJBSPHGLNKD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.09535693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NCCO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C3=C1C=CC=C3C(=C(C2=O)C(=O)NCCO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.09535693 20 0 0 0 0 0 0 0 1 -1