L23
  Mrv0541 02241213512D          

 22 24  0  0  0  0            999 V2000
   -0.5957    2.9452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.4702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    0.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -2.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08076

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=CN1CC1=C(Cl)C=CC=C1Cl)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)

> <INCHI_KEY>
CKSSZTMRRVJNNG-UHFFFAOYSA-N

> <FORMULA>
C15H13Cl2N5

> <MOLECULAR_WEIGHT>
334.203

> <EXACT_MASS>
333.054800855

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012701918469260978

> <JCHEM_AVERAGE_POLARIZABILITY>
33.06647560615143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.4793547806666663

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.294335987728996

> <JCHEM_PKA_STRONGEST_BASIC>
3.6155152157448636

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
88.27529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine

$$$$