1131
  Mrv0541 02231215162D          

 17 17  0  0  0  0            999 V2000
    2.3645   -3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  3  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01131

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)\N=C(/N)N=C(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>
InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84067113141314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.109423244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-1-({amino[(4-chlorophenyl)amino]methylidene}amino)-N'-(propan-2-yl)methenimidamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8874301803333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
253.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.76859708058674

> <JCHEM_PKA_STRONGEST_BASIC>
10.122047373021262

> <JCHEM_POLAR_SURFACE_AREA>
88.78999999999999

> <JCHEM_REFRACTIVITY>
71.0676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proguanil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01131

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Proguanil

$$$$