Mrv1909 12181921442D          

 18 18  0  0  0  0            999 V2000
   -2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    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
    0.7144   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  2  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 13 15  2  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12314

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)

> <INCHI_KEY>
ISZNZKHCRKXXAU-UHFFFAOYSA-N

> <FORMULA>
C11H15Cl2N5

> <MOLECULAR_WEIGHT>
288.18

> <EXACT_MASS>
287.0704509

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.834236188422175

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87483724654895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[N'-(3,4-dichlorophenyl)carbamimidamido]-N-(propan-2-yl)methanimidamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.9851448460000007

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.998449674055303

> <JCHEM_POLAR_SURFACE_AREA>
83.78999999999999

> <JCHEM_REFRACTIVITY>
96.458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12314

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Chlorproguanil

> <SYNONYMS>
Chlorproguanil; Chlorproguanilum; Clorproguanil

> <SALTS>
Chlorproguanil hydrochloride

$$$$