Mrv1902 03031922392D          

 18 17  0  0  0  0            999 V2000
    1.2532   -1.6515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.6272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    1.0226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001187

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H

> <INCHI_KEY>
SARMGXPVOFNNNG-UHFFFAOYSA-N

> <FORMULA>
C11H17Cl2N5

> <MOLECULAR_WEIGHT>
290.19

> <EXACT_MASS>
289.086101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.754472255332054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[N'-(4-chlorophenyl)carbamimidamido]-N-(propan-2-yl)methanimidamide hydrochloride

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.381100169666667

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.395690378440479

> <JCHEM_POLAR_SURFACE_AREA>
83.79

> <JCHEM_REFRACTIVITY>
91.6532

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proguanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001187

> <NAME>
Proguanil hydrochloride

> <DRUG_DRUGBANK_ID>
DB01131

> <DRUG_NAME>
Proguanil

> <CAS_NUMBER>
637-32-1

> <UNII>
R71Y86M0WT

$$$$