Mrv1909 05201914452D          

 32 37  0  0  0  0            999 V2000
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   -0.9569   -4.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5223   -4.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.9331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1249   -2.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  8 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15054

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(O)C[C@@](N)(C1)C1=CC=C(C=C1)C1=C(N2COC3=CC=NC=C3C2=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N4O2/c1-25(31)14-26(27,15-25)19-9-7-17(8-10-19)22-23(18-5-3-2-4-6-18)30-16-32-21-11-12-28-13-20(21)24(30)29-22/h2-13,31H,14-16,27H2,1H3/t25-,26-

> <INCHI_KEY>
AIFGVDXMHWGOGJ-DIVCQZSQSA-N

> <FORMULA>
C26H24N4O2

> <MOLECULAR_WEIGHT>
424.504

> <EXACT_MASS>
424.189926029

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
47.519033900986514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,3s)-3-amino-1-methyl-3-(4-{5-phenyl-8-oxa-3,6,12-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2,4,9,11-pentaen-4-yl}phenyl)cyclobutan-1-ol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.9746970683333336

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.143880545392554

> <JCHEM_PKA_STRONGEST_BASIC>
9.058176812254157

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
132.3315

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15054

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TAS-117

$$$$