Mrv1652310211602042D          

 34 38  0  0  1  0            999 V2000
   -4.7701    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    2.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    3.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    3.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 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
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 12 33  1  1  0  0  0
 11 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12760

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NN=C(O1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NC3=CC=C(Cl)C=C3F)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/t13-,14+,15-,19+/m0/s1

> <INCHI_KEY>
ZQYJPMPXQLNTPQ-QCUYGVNKSA-N

> <FORMULA>
C21H21ClFN7O4

> <MOLECULAR_WEIGHT>
489.89

> <EXACT_MASS>
489.132758

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.758669010752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-{6-[(4-chloro-2-fluorophenyl)amino]-9H-purin-9-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.468606151666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.592405793288968

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006570799609564

> <JCHEM_PKA_STRONGEST_BASIC>
1.0155312528437084

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
118.7937

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-{6-[(4-chloro-2-fluorophenyl)amino]purin-9-yl}oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12760

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW-493838

$$$$