Mrv1572004221603352D          

  9  7  0  0  0  0            999 V2000
   -0.0000   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000904

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H

> <INCHI_KEY>
QZIQJVCYUQZDIR-UHFFFAOYSA-N

> <FORMULA>
C5H12Cl3N

> <MOLECULAR_WEIGHT>
192.51

> <EXACT_MASS>
191.0035325

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.840602122434015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-chloroethyl)(methyl)amine hydrochloride

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5191491536666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.075351573449495

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
38.6747

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mechlorethamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000904

> <NAME>
Mechlorethamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00888

> <DRUG_NAME>
Mechlorethamine

> <CAS_NUMBER>
55-86-7

> <UNII>
L0MR697HHI

$$$$