9049
  -OEChem-05011911483D

 31 32  0     0  0  0  0  0  0999 V2000
    5.3813   -0.0312   -0.2102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.1343    0.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -1.0036   -0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802    1.3498   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    2.4980    0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    0.2829   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -1.1358    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -2.1034   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028   -1.8131    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.0951    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.3141    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.1737   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.1944    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.0444   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.1557    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.0833   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.0168   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -2.4388   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -1.6482   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -3.0073   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704   -2.0884    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -1.1440    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.7262    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.3049    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.1022   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.5389    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    3.3860    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.2352    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -0.1871   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    1.1892   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.5398   -0.5159 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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  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>
DB14763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)N=C(N)N=C(N)N1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

> <INCHI_KEY>
QMNFFXRFOJIOKZ-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN5

> <MOLECULAR_WEIGHT>
251.715

> <EXACT_MASS>
251.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.514939020603542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.7011515446666665

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.130373674425474

> <JCHEM_PKA_STRONGEST_BASIC>
8.178226000634139

> <JCHEM_POLAR_SURFACE_AREA>
80.0

> <JCHEM_REFRACTIVITY>
68.8396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloguanil

> <JCHEM_VEBER_RULE>
0

$$$$