Mrv1909 01022017172D          

 34 37  0  0  0  0            999 V2000
   -0.9990   -0.5617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -5.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -5.0754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -4.1687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -5.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -2.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -3.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -2.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789   -1.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    4.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    5.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    4.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    5.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -4.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    3.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    4.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 11 32  2  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 31  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 33  2  0  0  0  0
 15 34  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 30  1  0  0  0  0
 25 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07789

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC(=O)NC2=NC=C(CCNC3=CC(NC4=NC=NN4)=NC=N3)S2)=C(O1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

> <INCHI_KEY>
KNTGXMNWVXZIMW-UHFFFAOYSA-N

> <FORMULA>
C18H17F3N10O2S

> <MOLECULAR_WEIGHT>
494.454

> <EXACT_MASS>
494.120875143

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2899173221261345

> <JCHEM_AVERAGE_POLARIZABILITY>
45.016833827461085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-1-{5-[2-({6-[(1H-1,2,4-triazol-5-yl)amino]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

> <JCHEM_LOGP>
3.224951095333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.879219341552703

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3637687176812054

> <JCHEM_PKA_STRONGEST_BASIC>
4.431660254713621

> <JCHEM_POLAR_SURFACE_AREA>
158.57

> <JCHEM_REFRACTIVITY>
121.81700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea

$$$$