4923
  -OEChem-03031917383D

 33 33  0     0  0  0  0  0  0999 V2000
   -5.6942   -1.7337   -0.2347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -0.6459    0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.4903    0.4461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    0.0739   -0.4476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.3081   -1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.2209    0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -0.8604    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284    0.3768    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033   -2.1018    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    0.7221    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.0933   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    1.3558    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -0.6703    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.1882    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.5963   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -1.4301    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -0.7967   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.0669   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    0.2375    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    1.2587   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.5978    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -2.2958    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -2.9822    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.9933    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.4505    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.4405    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481   -1.2010    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847    1.1033   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -2.5146    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.7190   -2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.2602   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    3.0561    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    2.1811    0.3493 H   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
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  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
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSOLNOMRVKKSON-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$