Mrv1909 02082019392D          

 23 26  0  0  0  0            999 V2000
   -1.4587    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    1.6510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.0617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
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 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04716

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NC2=C3C=CNC(=O)C3=C3C=C(F)C=CC3=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)

> <INCHI_KEY>
VNDWQCSOSCCWIP-UHFFFAOYSA-N

> <FORMULA>
C18H16FN3O

> <MOLECULAR_WEIGHT>
309.3375

> <EXACT_MASS>
309.127740354

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001879019365816101

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84444297514041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1,4,6,8,12,14,16-heptaen-11-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.665267761333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643616381769121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713127072482129

> <JCHEM_PKA_STRONGEST_BASIC>
3.3221372991762994

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.15599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one

> <SYNONYMS>
CMP 6; Pyridone 6

$$$$