Mrv1909 12181921462D          

 19 18  0  0  0  0            999 V2000
    5.3382    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879   -0.7169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2879    0.9332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -0.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -0.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   -0.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  2  0  0  0  0
 11 13  2  0  0  0  0
  7  2  1  0  0  0  0
 12 14  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 14 16  2  0  0  0  0
  4  5  2  0  0  0  0
 15 17  1  0  0  0  0
  2  9  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002176

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15Cl2N5.ClH/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);1H

> <INCHI_KEY>
SVJMILFDDBKCGG-UHFFFAOYSA-N

> <FORMULA>
C11H16Cl3N5

> <MOLECULAR_WEIGHT>
324.63

> <EXACT_MASS>
323.0471286

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.834236188422175

> <JCHEM_AVERAGE_POLARIZABILITY>
28.063823733049794

> <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 hydrochloride

> <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>
DBSALT002176

> <NAME>
Chlorproguanil hydrochloride

> <DRUG_DRUGBANK_ID>
DB12314

> <DRUG_NAME>
Chlorproguanil

> <CAS_NUMBER>
6001-93-0

> <UNII>
6T04V14CU9

$$$$