Mrv0541 06181312132D          
 
  7  6  0  0  0  0            999 V2000
    5.9946   -9.4465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7091   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -9.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815   -9.4465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01125

> <DATABASE_NAME>
drugbank

> <SMILES>
ClCCNCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

> <INCHI_KEY>
TXFLGZOGNOOEFZ-UHFFFAOYSA-N

> <FORMULA>
C4H9Cl2N

> <MOLECULAR_WEIGHT>
142.027

> <EXACT_MASS>
141.011204707

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9421222549115392

> <JCHEM_AVERAGE_POLARIZABILITY>
13.921390942898757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-chloroethyl)amine

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.136101216333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.211595660161313

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
33.379999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01125

> <NAME>
Nornitrogen mustard

> <UNII>
IHV3I38UXH

$$$$