61437
  -OEChem-09011817313D

  4  3  0     0  0  0  0  0  0999 V2000
    0.7581   -1.4874    0.1399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    1.4001    0.1399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.0872    0.1399 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0001   -0.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14645

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClN(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/Cl3N/c1-4(2)3

> <INCHI_KEY>
QEHKBHWEUPXBCW-UHFFFAOYSA-N

> <FORMULA>
Cl3N

> <MOLECULAR_WEIGHT>
120.366

> <EXACT_MASS>
118.909632126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.063384006442565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloroamine

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-0.14797429666666662

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
22.427300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agene

> <JCHEM_VEBER_RULE>
1

$$$$