Mrv1909 05272218432D          

 21 22  0  0  0  0            999 V2000
    2.9986   -1.9689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1223   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -0.8305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -3.1708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -3.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -0.2984    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03504

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N(O)C1=CC(F)=CN=C1)(C(O)=O)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClFN2O3/c14-11-4-2-1-3-10(11)12(13(18)19)17(20)9-5-8(15)6-16-7-9/h1-7,12,20H,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
XXVVSSYLZFAXFW-LBPRGKRZSA-N

> <FORMULA>
C13H10ClFN2O3

> <MOLECULAR_WEIGHT>
296.68

> <EXACT_MASS>
296.0363981

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998040259358724

> <JCHEM_AVERAGE_POLARIZABILITY>
26.39364695098688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2-chlorophenyl)-2-[N-hydroxy(5-fluoropyridin-3-yl)amino]acetic acid

> <JCHEM_LOGP>
2.3520390227659447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.249095137968466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3165939597051923

> <JCHEM_PKA_STRONGEST_BASIC>
2.403688812197446

> <JCHEM_POLAR_SURFACE_AREA>
73.66000000000001

> <JCHEM_REFRACTIVITY>
80.15730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(2-chlorophenyl)[(5-fluoropyridin-3-yl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03504

> <NAME>
Ivosidenib M37 metabolite

$$$$