2363204 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 8 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 9 11 11 11 12 12 12 13 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 10 14 26 44 26 10 11 15 7 9 14 16 28 10 29 30 17 31 32 13 14 18 16 19 20 21 26 28 33 34 22 35 23 36 24 37 25 38 23 39 40 27 41 27 42 43 2 2 1 1 2 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 35 36 37 38 39 40 41 42 43 44 7.2641 4.666 5.5321 3.8 8.1301 5.5321 5.5321 8.9962 6.3981 7.2641 8.1301 3.8 3.8 4.666 8.9962 4.666 8.9962 2.9061 2.9061 9.8622 8.9962 2 2 10.7282 9.8622 4.666 10.7282 8.9962 6.7966 5.9996 7.9181 7.5196 9.2082 9.6067 2.9132 2.9132 9.8622 8.4592 1.4643 1.4643 11.2651 9.8622 11.2651 5.5321 -1.19 1.31 -3.19 -3.19 0.31 -0.19 -1.19 3.81 0.31 -0.19 1.31 -0.19 -1.19 0.31 -0.19 -1.69 1.81 0.3447 -1.7247 0.31 -1.19 -0.1692 -1.2108 -0.19 -1.69 -2.69 -1.19 2.81 0.7849 0.7849 1.8926 1.2023 1.2274 1.9177 0.9646 -2.3446 0.93 -1.5 0.1429 -1.5229 0.12 -2.31 -1.5 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 12 12 12 13 13 15 15 18 19 20 21 22 24 25 7 14 16 13 14 18 16 19 20 21 22 23 24 25 23 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 704 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800000000000000000000000000000000000000306080000000000000814000001E00080800000C08C1980430C883000200B80725F258049200002502001A8801A864D808E0B2C095B194610864CE01C8C98798DFA28E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[<I>N</I>-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N4O4/c21-11-6-12-23(14-7-2-1-3-8-14)17(25)13-24-19(26)16-10-5-4-9-15(16)18(22-24)20(27)28/h1-5,7-10H,6,12-13H2,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RNLVNGNRPCQADU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.11715500 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(CCC#N)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N(CCC#N)C(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.11715500 28 0 0 0 0 0 0 0 1 -1