Mrv1909 02092022542D          

 24 26  0  0  0  0            999 V2000
    0.1475    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    2.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    1.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    2.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6628    1.5665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6628    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 14  1  0  0  0  0
  9 12  1  1  0  0  0
 10 24  1  6  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03220

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](O)[C@@H](CCC1=C2C=CC=CC2=CC=C1)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>
OODDZQQDDOVCFD-SCLBCKFNSA-N

> <FORMULA>
C19H21N3O2

> <MOLECULAR_WEIGHT>
323.3889

> <EXACT_MASS>
323.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016993322508262738

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34856859542995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.859379885613196

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80815194730255

> <JCHEM_PKA_STRONGEST_BASIC>
3.2307846679620935

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
93.41600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03220

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR-234938

$$$$