888
  Mrv0541 02231215052D          

  8  7  0  0  0  0            999 V2000
    5.9370    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00888

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCl)CCCl

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

> <INCHI_KEY>
HAWPXGHAZFHHAD-UHFFFAOYSA-N

> <FORMULA>
C5H11Cl2N

> <MOLECULAR_WEIGHT>
156.054

> <EXACT_MASS>
155.026854771

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10630220210864781

> <JCHEM_AVERAGE_POLARIZABILITY>
15.841124230761665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5191491536666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00888

> <SECONDARY_ACCESSION_NUMBERS>
APRD00249

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mechlorethamine

> <SYNONYMS>
2,2'-dichloro-N-methyldiethylamine; bis(2-chloroethyl)methylamine; bis(β-chloroethyl)methylamine; Chlormethine; Chlormethinum; Clormetina; Mechlorethamine; methylbis(2-chloroethyl)amine; methylbis(β-chloroethyl)amine; Mustine; N-methyl-bis(2-chloroethyl)amine; N-methyl-bis(β-chloroethyl)amine; Nitrogen mustard; β,β'-dichlorodiethyl-N-methylamine

> <PRODUCTS>
Ledaga; Mustargen; Valchlor

> <SALTS>
Mechlorethamine hydrochloride

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