92660
  -OEChem-10271711073D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.3579    2.7304   -0.5469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.7288   -0.5471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.0025    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0000   -0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.0019   -0.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.0016    1.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -0.0035    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.0013    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.0016   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.0008   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.2083   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.2078   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.2072    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.2089    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.0014    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.8860    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -0.8992    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.8840    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.8904    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.0022   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.0014   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    2.1468    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.1456    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.9172    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O/c10-6-3-5(15)4-7(11)8(6)14-9-12-1-2-13-9/h3-4,15H,1-2H2,(H2,12,13,14)

> <INCHI_KEY>
NTWBRPXHGAXREI-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3O

> <MOLECULAR_WEIGHT>
246.093

> <EXACT_MASS>
245.012267339

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.73050849307276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.7845897956723507

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.67300568457728

> <JCHEM_PKA_STRONGEST_BASIC>
7.908110910641073

> <JCHEM_POLAR_SURFACE_AREA>
56.650000000000006

> <JCHEM_REFRACTIVITY>
61.069700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenol

> <JCHEM_VEBER_RULE>
0

$$$$