AK2
  Mrv0541 02241213232D          

 28 31  0  0  0  0            999 V2000
    0.1570   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -5.5780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -2.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -0.3895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    4.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    3.0636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  2  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  2  0  0  0  0
 14 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18  3  2  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 20  2  0  0  0  0
 24  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 27 13  2  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07361

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)

> <INCHI_KEY>
InChIKey=FAYAUAZLLLJJGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35022315722205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
430.043728219

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN6OS2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.616916784333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
430.934

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.340717572632705

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162863610533655

> <JCHEM_PKA_STRONGEST_BASIC>
3.861047915664127

> <JCHEM_POLAR_SURFACE_AREA>
91.83

> <JCHEM_REFRACTIVITY>
114.94109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07361

> <DRUG_GROUPS>
experimental

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

$$$$