72138
  -OEChem-10061700223D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.2576    2.8918    0.2900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    0.8046   -0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    0.8164   -0.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.0887    0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.0316    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.3156    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.1414   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3406   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    1.1960    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.0286   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -0.6727    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.6917    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.5327   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215   -1.2125    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    0.3968    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -0.2074   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -2.1635   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.5598    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    1.7533   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.8159   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -1.7328   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    1.3591    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -2.5954   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.6463    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -1.1582   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -2.2559    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13429

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN3/c1-7-2-3-9(8(11)6-7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
KWBTZIFLQYYPTH-UHFFFAOYSA-N

> <FORMULA>
C10H12ClN3

> <MOLECULAR_WEIGHT>
209.68

> <EXACT_MASS>
209.0719751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.102581469035876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-4-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.394465416666667

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.011730527000266

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
59.3252

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolonidine

> <JCHEM_VEBER_RULE>
1

$$$$