AK1
  Mrv0541 02241213232D          

 31 34  0  0  0  0            999 V2000
   -0.6406    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -3.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -5.8987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.0435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    4.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    2.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    3.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.4966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -5.4806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -4.8094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 19  1  0  0  0  0
  2  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 20  2  0  0  0  0
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 18 19  1  0  0  0  0
 20 13  1  0  0  0  0
 22 10  2  0  0  0  0
 26 27  2  0  0  0  0
 27  5  1  0  0  0  0
 28  5  2  0  0  0  0
 29  6  1  0  0  0  0
 29  8  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07360

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)

> <INCHI_KEY>
JJHXPDTVQKWKHA-UHFFFAOYSA-N

> <FORMULA>
C19H15F3N6OS2

> <MOLECULAR_WEIGHT>
464.487

> <EXACT_MASS>
464.070085127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2910979110499357

> <JCHEM_AVERAGE_POLARIZABILITY>
43.589436707770076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.890720589666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.43148985896365

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.383833324075407

> <JCHEM_PKA_STRONGEST_BASIC>
3.8609178259738526

> <JCHEM_POLAR_SURFACE_AREA>
91.83000000000001

> <JCHEM_REFRACTIVITY>
116.10999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

$$$$