4284847
  -OEChem-10051721233D

 24 24  0     0  0  0  0  0  0999 V2000
    6.0307   -0.4612   -0.0277 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -1.5058    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -0.7219   -0.0955 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8652    1.3415    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.6516    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.8508    0.0082 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.4148    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -0.5491    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -0.2836    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.4000    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    1.4771   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.1234   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.2235   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -0.0892   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    0.0766   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.0675    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.0550   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -1.1581    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -1.2443   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    1.6351    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -1.6265    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    2.5008   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.1746    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145    2.0600   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB08578

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFYYQDHEDOXWGA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$