FRS
  Mrv0541 02241213392D          

 34 37  0  0  0  0            999 V2000
   -1.8396    6.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    4.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -4.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -4.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.7801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -2.6051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -2.6051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -3.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -2.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -1.1781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    3.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    6.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 32  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  2  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07789

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NC(=O)\N=C2\NC=C(CCNC3=NC=NC(NC4=NNC=N4)=C3)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>
InChIKey=KNTGXMNWVXZIMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.793493817106565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
494.120875143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17F3N10O2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.1733703025503406

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
494.454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.17411399943861

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399229902146297

> <JCHEM_PKA_STRONGEST_BASIC>
5.569989534654646

> <JCHEM_POLAR_SURFACE_AREA>
158.03999999999996

> <JCHEM_REFRACTIVITY>
123.7109

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07789

> <DRUG_GROUPS>
experimental

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

$$$$