Mrv1909 02282023052D          

 26 28  0  0  0  0            999 V2000
   -3.2151    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  6  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04847

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C(=O)NCC(O)=O)=C(O)C2=C1C=C(OC1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

> <INCHI_KEY>
YOZBGTLTNGAVFU-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O5

> <MOLECULAR_WEIGHT>
352.346

> <EXACT_MASS>
352.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.077675522823514

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70105495727291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
1.846659466483385

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.058580192081088

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.748093833483637

> <JCHEM_PKA_STRONGEST_BASIC>
3.838895061945599

> <JCHEM_POLAR_SURFACE_AREA>
108.75

> <JCHEM_REFRACTIVITY>
92.85220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04847

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Roxadustat

> <SYNONYMS>
Roxadustat; Roxadustatum

> <PRODUCTS>
Evrenzo

$$$$