IZA
  Mrv0541 02231217522D          

 23 26  0  0  0  0            999 V2000
    0.1421    2.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.9766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.9759    0.0000 C   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
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04716

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NC2=C3C=CC(F)=CC3=C3C(=O)NC=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>
InChIKey=VNDWQCSOSCCWIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83392636241031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.127740354

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16FN3O

> <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(17),2(6),3,7(12),8,13,15-heptaen-11-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.665267761333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
309.3375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672910014766462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281138200192116

> <JCHEM_PKA_STRONGEST_BASIC>
3.911868003000023

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
87.15600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(17),2(6),3,7(12),8,13,15-heptaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE

$$$$