FR6
  Mrv0541 02231216472D          

 26 28  0  0  0  0            999 V2000
   -2.3837   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    0.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -0.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9155    0.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6300    1.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.6244    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 25  1  6  0  0  0
 10 11  1  1  0  0  0
 10 24  1  0  0  0  0
 10 26  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
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03220

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC2=C1C=CC=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1

> <INCHI_KEY>
InChIKey=OODDZQQDDOVCFD-SCLBCKFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.265574846679485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.5483623053333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
323.3889

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880362191047418

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881193917020443

> <JCHEM_PKA_STRONGEST_BASIC>
3.527948670941501

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
93.41600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR233623

$$$$