AK3
  Mrv0541 02241213232D          

 32 35  0  0  0  0            999 V2000
   -3.1889   -4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -2.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    4.9316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.7330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    3.8423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    4.5134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    2.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  2  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  2  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  2  0  0  0  0
 11 32  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07362

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC2=C1C(NCCC1=CN=C(NC(=O)NC3=CC=CC(=C3)C(F)(F)F)S1)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)

> <INCHI_KEY>
UOLCZAFAGDOUFX-UHFFFAOYSA-N

> <FORMULA>
C19H17F3N8OS

> <MOLECULAR_WEIGHT>
462.451

> <EXACT_MASS>
462.119812511

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.29244985795281253

> <JCHEM_AVERAGE_POLARIZABILITY>
43.582338360285064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[2-({1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4614337313333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.65786971567837

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3837031472658445

> <JCHEM_PKA_STRONGEST_BASIC>
1.2777586487069956

> <JCHEM_POLAR_SURFACE_AREA>
109.65

> <JCHEM_REFRACTIVITY>
128.00099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

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