FR7
  Mrv0541 02231216532D          

 24 25  0  0  0  0            999 V2000
   -1.4190    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -0.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -1.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    0.2478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0491    1.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6653    1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -2.2272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -1.4022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259    0.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  1  0  0  0
 10 22  1  0  0  0  0
 10 24  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03370

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC(Cl)=C1Cl)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

> <INCHI_KEY>
HCJYSIGJDKNVRU-TVQRCGJNSA-N

> <FORMULA>
C15H17Cl2N3O2

> <MOLECULAR_WEIGHT>
342.22

> <EXACT_MASS>
341.069782217

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016993295866964193

> <JCHEM_AVERAGE_POLARIZABILITY>
33.725724605270315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.766974901333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.85937949924793

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80815174135662

> <JCHEM_PKA_STRONGEST_BASIC>
3.230783987878483

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
86.5754

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03370

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR239087

$$$$