386774
  -OEChem-11211815003D

 15 15  0     0  0  0  0  0  0999 V2000
    2.5693   -0.7862    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    1.3085   -0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.1100    0.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -0.8970   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.1613   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    0.0702   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.3963    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.2479    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620    0.7094   -1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.0302   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.2094    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.5695    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    0.4672    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.2680    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.8768    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02168

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)

> <INCHI_KEY>
NSYKPXCGPMWPGL-UHFFFAOYSA-N

> <FORMULA>
C4H7N3O

> <MOLECULAR_WEIGHT>
113.12

> <EXACT_MASS>
113.058911857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.885456929036181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.14067743033333324

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.990233695070117

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.586595908211773

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7409258963627

> <JCHEM_POLAR_SURFACE_AREA>
53.49

> <JCHEM_REFRACTIVITY>
27.792500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2,4-dihydro-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$