Mrv0541 08261312252D          

 18 16  0  0  0  0            999 V2000
   -1.4736    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -3.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -2.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    1.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.2852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000731

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CNNCC1=CC=C(C=C1)C(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O.2ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);2*1H

> <INCHI_KEY>
OCSSHHHAHMCFDV-UHFFFAOYSA-N

> <FORMULA>
C12H21Cl2N3O

> <MOLECULAR_WEIGHT>
294.221

> <EXACT_MASS>
293.106167723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.031126878705173725

> <JCHEM_AVERAGE_POLARIZABILITY>
25.811463599131322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide dihydrochloride

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9857342426666669

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.032635956308123

> <JCHEM_PKA_STRONGEST_BASIC>
5.556537680529933

> <JCHEM_POLAR_SURFACE_AREA>
53.16

> <JCHEM_REFRACTIVITY>
86.9783

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000731

> <NAME>
Procarbazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01168

> <DRUG_NAME>
Procarbazine

> <CAS_NUMBER>
366-70-1

> <UNII>
XH0NPH5ZX8

$$$$