118458
  -OEChem-10051719523D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.6710   -0.9787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.0300    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    1.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -1.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.4296   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -0.2100   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    1.4359   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.8289   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.2217    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -0.8292    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CN=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)

> <INCHI_KEY>
JTPXVCKCLBROOJ-UHFFFAOYSA-N

> <FORMULA>
C4H4ClN3

> <MOLECULAR_WEIGHT>
129.548

> <EXACT_MASS>
129.00937485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0689570517452284e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
11.252862944709026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloropyrazin-2-amine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.12765439133333328

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.584288834228516

> <JCHEM_PKA_STRONGEST_BASIC>
0.43996793116969873

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
32.624199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$