Mrv1572004221605562D          

 18 17  0  0  0  0            999 V2000
   -3.6984    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -0.9706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -0.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019603

> <DATABASE_NAME>
chemdb

> <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>
26.66346582565693

> <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>
10.395690383670757

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Proguanil hydrochloride

> <CAS>
637-32-1

$$$$