Mrv1902 03031922382D          

 17 17  0  0  0  0            999 V2000
   -2.1435    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01131

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClN5/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)

> <INCHI_KEY>
SSOLNOMRVKKSON-UHFFFAOYSA-N

> <FORMULA>
C11H16ClN5

> <MOLECULAR_WEIGHT>
253.731

> <EXACT_MASS>
253.109423244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <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

> <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>
DB01131

> <SECONDARY_ACCESSION_NUMBERS>
APRD00188

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Proguanil

> <SYNONYMS>
1-(p-Chlorophenyl)-5-isopropylbiguanide; Chlorguanide; Chloroguanide; Proguanil; Proguanile; Proguanilo; Proguanilum

> <PRODUCTS>
Atovaquone Proguanil; Atovaquone and Proguanil HCl; Atovaquone and Proguanil Hydrochloride; Atovaquone and Proguanil Hydrochloride Pediatric; Atovaquone and Proguanil Hydrochloride Tablets; Malarone; Malarone Pediatric; Mylan-atovaquone/proguanil; Paludrine Tab 0.1gm; Paludrine Tab 100mg; Teva-atovaquone Proguanil

> <INTERNATIONAL_BRANDS>
Paludrine

> <SALTS>
Proguanil hydrochloride

$$$$