Mrv1909 12031917282D          

 25 27  0  0  0  0            999 V2000
   -4.2845    1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -1.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -1.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700    0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  2  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14985

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C=C(CCC2=CC=CC=C2)N2N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O4/c22-13-8-12(7-6-11-4-2-1-3-5-11)21-16(19-10-20-21)15(13)17(25)18-9-14(23)24/h1-5,8,10,22H,6-7,9H2,(H,18,25)(H,23,24)

> <INCHI_KEY>
NALAUGMPMIVAOW-UHFFFAOYSA-N

> <FORMULA>
C17H16N4O4

> <MOLECULAR_WEIGHT>
340.339

> <EXACT_MASS>
340.117155011

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.47990598427985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[7-hydroxy-5-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]formamido}acetic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.2346554214865018

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.609901689847655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.905670554107639

> <JCHEM_PKA_STRONGEST_BASIC>
1.2380760064263843

> <JCHEM_POLAR_SURFACE_AREA>
116.82000000000001

> <JCHEM_REFRACTIVITY>
101.16199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14985

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Enarodustat

> <SYNONYMS>
énarodustat; Enarodustat; Enarodustatum

$$$$