Mrv1652310211601482D          

 30 33  0  0  1  0            999 V2000
    1.0015    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    3.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    3.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0459    3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    4.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6511    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.2507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    1.9977    0.0000 O   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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  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
  9 18  2  0  0  0  0
  4 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12720

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@]1(CC(=NO1)C1=NC=CC2=CC=CC=C12)C(=O)N[C@H]1CC(=O)O[C@]1(O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1

> <INCHI_KEY>
VYFGDLGHHBUDTQ-ZLGUVYLKSA-N

> <FORMULA>
C21H22FN3O5

> <MOLECULAR_WEIGHT>
415.421

> <EXACT_MASS>
415.154348983

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.16361978608727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-(isoquinolin-1-yl)-5-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.2614694306666663

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.7509167474925

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.293874653995863

> <JCHEM_PKA_STRONGEST_BASIC>
2.9597290544132817

> <JCHEM_POLAR_SURFACE_AREA>
110.11000000000001

> <JCHEM_REFRACTIVITY>
102.07609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-5-isopropyl-3-(isoquinolin-1-yl)-4H-1,2-oxazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12720

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nivocasan

> <SYNONYMS>
Nivocasan

$$$$