565945
  -OEChem-11281717193D

 17 17  0     0  0  0  0  0  0999 V2000
    3.5381    0.9355    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.8723   -0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -0.2299   -0.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.7320    0.8778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    0.6459   -0.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.5794   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    0.3716    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    0.5831   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    0.0469    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.1694    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.6091   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.5832   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.3974   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    0.3364    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515    1.0929   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.3589    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    0.7392    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)

> <INCHI_KEY>
KIJGYTNIFKJHJQ-UHFFFAOYSA-N

> <FORMULA>
C5H7N3O2

> <MOLECULAR_WEIGHT>
141.13

> <EXACT_MASS>
141.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.939116208038229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-1,2,4-triazol-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-0.8043831466308096

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5729424366091243

> <JCHEM_PKA_STRONGEST_BASIC>
2.193014730018954

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
44.919500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1,2,4-triazol-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$