SX2
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
   -2.4029    0.9800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08578

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(=O)NC1=CC=C(Br)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

> <INCHI_KEY>
XFYYQDHEDOXWGA-UHFFFAOYSA-N

> <FORMULA>
C9H9BrN2O3

> <MOLECULAR_WEIGHT>
273.083

> <EXACT_MASS>
271.979654811

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999016489893833

> <JCHEM_AVERAGE_POLARIZABILITY>
22.61680160484307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5-bromopyridin-2-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.7342751782498101

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.095682913395878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1743558270123247

> <JCHEM_PKA_STRONGEST_BASIC>
2.0925079885649223

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
57.593700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid

$$$$